Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_carbontetrachloride.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-99919.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= 99921. 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 9-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=carbontetrachloride) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=11,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=11,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74322 -1.81239 2.57443 F -3.57118 -1.05089 1.77297 F -7.05732 -1.1054 -1.3743 O -0.88064 0.23773 -1.30789 N -2.08353 2.05769 0.6884 N 1.54197 -1.03846 0.25029 N -1.76903 2.76115 -0.4343 N -3.42252 3.80291 0.71032 N 8.62931 1.06459 -1.63894 C -1.56285 -0.23115 -0.16432 C -0.8971 -1.59589 0.24614 C -1.4024 0.80501 0.98441 C -3.05464 -0.46668 -0.47809 C -0.80974 -2.5565 -0.95386 C 0.4701 -1.42767 0.86832 C -3.98468 -0.86327 0.48676 C -3.54733 -0.29881 -1.77816 C 2.65159 -1.00803 1.07646 C -5.3284 -1.08411 0.22087 C -4.88829 -0.50873 -2.09739 C -3.07248 2.69649 1.34854 C 2.40616 -1.39409 2.37284 C -5.75916 -0.89799 -1.0876 C 3.94322 -0.5743 0.51336 C -2.60245 3.7928 -0.3719 C 5.13424 -0.62518 1.25855 C 3.99515 -0.09274 -0.80637 C 6.33797 -0.20502 0.71051 C 5.19538 0.32916 -1.36333 C 6.37929 0.27796 -0.60902 C 7.62053 0.71203 -1.17815 H -1.54803 -2.03546 1.00792 H -0.33814 1.01353 1.11262 H -1.81164 0.42417 1.91958 H -0.14913 -2.14227 -1.71599 H -1.79763 -2.71979 -1.39162 H -0.41186 -3.5226 -0.63142 H -1.03304 1.20161 -1.37135 H -2.84439 -0.00311 -2.54752 H -6.0101 -1.3889 1.00519 H -5.2596 -0.37588 -3.10695 H -3.49281 2.32708 2.27345 H 3.093 -1.45139 3.20406 H -2.61048 4.56118 -1.13217 H 5.12681 -1.00327 2.27561 H 3.07778 -0.05526 -1.38191 H 7.25135 -0.2498 1.29374 H 5.22511 0.70077 -2.382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7701 estimate D2E/DX2 ! ! R2 R(1,22) 1.7266 estimate D2E/DX2 ! ! R3 R(2,16) 1.364 estimate D2E/DX2 ! ! R4 R(3,23) 1.3455 estimate D2E/DX2 ! ! R5 R(4,10) 1.4117 estimate D2E/DX2 ! ! R6 R(4,38) 0.9779 estimate D2E/DX2 ! ! R7 R(5,7) 1.3617 estimate D2E/DX2 ! ! R8 R(5,12) 1.4563 estimate D2E/DX2 ! ! R9 R(5,21) 1.3498 estimate D2E/DX2 ! ! R10 R(6,15) 1.2971 estimate D2E/DX2 ! ! R11 R(6,18) 1.3837 estimate D2E/DX2 ! ! R12 R(7,25) 1.3277 estimate D2E/DX2 ! ! R13 R(8,21) 1.3244 estimate D2E/DX2 ! ! R14 R(8,25) 1.3579 estimate D2E/DX2 ! ! R15 R(9,31) 1.1637 estimate D2E/DX2 ! ! R16 R(10,11) 1.573 estimate D2E/DX2 ! ! R17 R(10,12) 1.5553 estimate D2E/DX2 ! ! R18 R(10,13) 1.5425 estimate D2E/DX2 ! ! R19 R(11,14) 1.5396 estimate D2E/DX2 ! ! R20 R(11,15) 1.5115 estimate D2E/DX2 ! ! R21 R(11,32) 1.0942 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0895 estimate D2E/DX2 ! ! R24 R(13,16) 1.3976 estimate D2E/DX2 ! ! R25 R(13,17) 1.4004 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0928 estimate D2E/DX2 ! ! R28 R(14,37) 1.0934 estimate D2E/DX2 ! ! R29 R(16,19) 1.3875 estimate D2E/DX2 ! ! R30 R(17,20) 1.3943 estimate D2E/DX2 ! ! R31 R(17,39) 1.0833 estimate D2E/DX2 ! ! R32 R(18,22) 1.3747 estimate D2E/DX2 ! ! R33 R(18,24) 1.4743 estimate D2E/DX2 ! ! R34 R(19,23) 1.3901 estimate D2E/DX2 ! ! R35 R(19,40) 1.0829 estimate D2E/DX2 ! ! R36 R(20,23) 1.3891 estimate D2E/DX2 ! ! R37 R(20,41) 1.0839 estimate D2E/DX2 ! ! R38 R(21,42) 1.081 estimate D2E/DX2 ! ! R39 R(22,43) 1.0798 estimate D2E/DX2 ! ! R40 R(24,26) 1.4059 estimate D2E/DX2 ! ! R41 R(24,27) 1.4058 estimate D2E/DX2 ! ! R42 R(25,44) 1.081 estimate D2E/DX2 ! ! R43 R(26,28) 1.3877 estimate D2E/DX2 ! ! R44 R(26,45) 1.0851 estimate D2E/DX2 ! ! R45 R(27,29) 1.3888 estimate D2E/DX2 ! ! R46 R(27,46) 1.0836 estimate D2E/DX2 ! ! R47 R(28,30) 1.4057 estimate D2E/DX2 ! ! R48 R(28,47) 1.0846 estimate D2E/DX2 ! ! R49 R(29,30) 1.4047 estimate D2E/DX2 ! ! R50 R(29,48) 1.0847 estimate D2E/DX2 ! ! R51 R(30,31) 1.4328 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.0498 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.7358 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.2609 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.1454 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.57 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.6302 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5727 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.6052 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.1586 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.0968 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6883 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9757 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2648 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.5934 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2208 estimate D2E/DX2 ! ! A16 A(10,11,15) 113.1846 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.167 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8128 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.0101 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.2315 estimate D2E/DX2 ! ! A21 A(5,12,10) 112.005 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.3868 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.4252 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.3284 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.2435 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3923 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1255 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.7167 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.1557 estimate D2E/DX2 ! ! A30 A(11,14,35) 110.0074 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.742 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.0035 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9335 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.7427 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.3636 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.3884 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.805 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.7852 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.2292 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.8981 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.8726 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1986 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6296 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1701 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.4372 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7487 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8133 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3349 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0407 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6244 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.6001 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6188 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7811 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6918 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.7931 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.5143 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.493 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.6578 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.8486 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6137 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5488 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8374 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9463 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.4527 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.601 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9827 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5963 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.4202 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.9684 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.2411 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.789 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.8287 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.6324 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.5387 estimate D2E/DX2 ! ! A75 A(26,28,30) 120.014 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.371 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6147 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.1289 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.2899 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5812 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.4585 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.1588 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3827 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9237 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9762 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3493 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 178.7583 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2481 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.5132 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -158.7489 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.7197 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 82.1925 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 178.4739 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.0627 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.5421 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.9136 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.9837 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 120.4818 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.0625 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -1.9598 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.3439 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.9687 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.5371 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 1.7755 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3478 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -178.6632 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1528 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2379 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.9365 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.4536 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.8733 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4372 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8705 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.1819 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 73.0017 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.6314 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.6426 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.459 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.9079 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 68.7907 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.0257 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6587 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.6739 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -52.8161 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -173.085 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -176.0659 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 64.4441 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.8248 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.2957 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.7856 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 64.9455 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.4962 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.0446 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.726 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.7333 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.4664 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.0744 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.3312 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.142 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.9024 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.7405 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 177.7863 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.0259 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9445 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.5823 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1781 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 112.6271 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.1731 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -122.4246 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 55.7752 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -4.1146 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 174.0852 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2399 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7571 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.7219 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2751 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.7271 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2065 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2316 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2889 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8813 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1369 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1157 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.8661 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.037 estimate D2E/DX2 ! ! D82 D(13,17,20,41) 179.9895 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4717 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.5019 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.116 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.6204 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7821 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0457 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -174.5149 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 5.5563 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 5.8319 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -174.0969 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.985 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.1 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0333 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9183 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9786 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1374 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0473 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8366 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.6576 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.8014 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.2717 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.2693 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6966 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.1959 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2346 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8729 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1254 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.9147 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.4222 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.3672 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.052 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8963 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9424 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0059 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0623 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9728 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.7286 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.1819 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.0987 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.991 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9526 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.743219 -1.812392 2.574430 2 9 0 -3.571181 -1.050892 1.772966 3 9 0 -7.057324 -1.105399 -1.374300 4 8 0 -0.880642 0.237731 -1.307886 5 7 0 -2.083529 2.057688 0.688398 6 7 0 1.541973 -1.038465 0.250287 7 7 0 -1.769026 2.761147 -0.434304 8 7 0 -3.422519 3.802905 0.710324 9 7 0 8.629314 1.064589 -1.638940 10 6 0 -1.562846 -0.231154 -0.164322 11 6 0 -0.897098 -1.595887 0.246141 12 6 0 -1.402395 0.805005 0.984409 13 6 0 -3.054642 -0.466676 -0.478094 14 6 0 -0.809740 -2.556497 -0.953857 15 6 0 0.470096 -1.427670 0.868324 16 6 0 -3.984676 -0.863269 0.486764 17 6 0 -3.547334 -0.298810 -1.778162 18 6 0 2.651585 -1.008030 1.076463 19 6 0 -5.328399 -1.084108 0.220872 20 6 0 -4.888294 -0.508733 -2.097387 21 6 0 -3.072477 2.696494 1.348542 22 6 0 2.406158 -1.394090 2.372838 23 6 0 -5.759158 -0.897988 -1.087602 24 6 0 3.943215 -0.574298 0.513362 25 6 0 -2.602445 3.792804 -0.371895 26 6 0 5.134240 -0.625181 1.258547 27 6 0 3.995146 -0.092743 -0.806368 28 6 0 6.337967 -0.205018 0.710511 29 6 0 5.195375 0.329162 -1.363332 30 6 0 6.379294 0.277956 -0.609017 31 6 0 7.620528 0.712025 -1.178149 32 1 0 -1.548028 -2.035457 1.007916 33 1 0 -0.338143 1.013527 1.112618 34 1 0 -1.811637 0.424167 1.919575 35 1 0 -0.149133 -2.142269 -1.715985 36 1 0 -1.797626 -2.719785 -1.391619 37 1 0 -0.411861 -3.522601 -0.631419 38 1 0 -1.033043 1.201612 -1.371352 39 1 0 -2.844385 -0.003108 -2.547523 40 1 0 -6.010098 -1.388897 1.005187 41 1 0 -5.259598 -0.375876 -3.106950 42 1 0 -3.492812 2.327075 2.273447 43 1 0 3.093000 -1.451393 3.204059 44 1 0 -2.610480 4.561180 -1.132174 45 1 0 5.126814 -1.003274 2.275612 46 1 0 3.077777 -0.055261 -1.381911 47 1 0 7.251354 -0.249802 1.293736 48 1 0 5.225111 0.700770 -2.382002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453793 0.000000 3 F 8.771589 4.696961 0.000000 4 O 4.681058 4.288496 6.321377 0.000000 5 N 5.150256 3.612847 6.244876 2.957081 0.000000 6 N 2.576550 5.335077 8.751667 3.150499 4.787731 7 N 6.023381 4.759353 6.618147 2.814249 1.361700 8 N 7.236009 4.970981 6.453597 4.821284 2.199808 9 N 9.392550 12.844004 15.838229 9.551573 11.007622 10 C 3.913951 2.908344 5.693649 1.411734 2.497407 11 C 2.856299 3.127129 6.388646 2.403628 3.866758 12 C 3.739331 2.961386 6.418051 2.418397 1.456290 13 C 5.054958 2.382308 4.151219 2.431259 2.945535 14 C 3.926090 4.162687 6.427656 2.817459 5.060656 15 C 1.770143 4.158396 7.860997 3.055150 4.324476 16 C 5.254729 1.364000 3.600466 3.750733 3.490989 17 C 6.296414 3.629973 3.624047 2.760486 3.712105 18 C 2.555927 6.261771 10.013922 4.440008 5.654248 19 C 6.552418 2.344763 2.352490 4.885376 4.540776 20 C 7.432317 4.124119 2.362955 4.152324 4.713154 21 C 6.032611 3.804174 6.143880 4.231580 1.349771 22 C 1.726552 6.017160 10.182430 5.197463 5.908418 23 C 7.518479 3.604646 1.345530 5.013811 5.039885 24 C 4.002606 7.634127 11.173952 5.219764 6.578726 25 C 7.161880 5.385190 6.696503 4.059462 2.098600 26 C 4.735196 8.730991 12.481856 6.596211 7.721337 27 C 4.996200 8.051107 11.113285 4.912641 6.618834 28 C 6.112205 10.001776 13.586425 7.508546 8.720202 29 C 6.317746 9.412408 12.336398 6.076958 7.757567 30 C 6.802149 10.317540 13.529303 7.293607 8.744719 31 C 8.231155 11.707746 14.791242 8.515379 9.973140 32 H 2.784517 2.376514 6.073903 3.312963 4.140373 33 H 3.360365 3.892354 7.471412 2.599039 2.077645 34 H 3.458080 2.300715 6.380158 3.364226 2.063520 35 H 4.394630 5.007424 6.993922 2.523103 5.211774 36 H 4.796749 3.993157 5.501906 3.097543 5.218473 37 H 3.812675 4.676721 7.110339 3.849345 5.972940 38 H 5.273379 4.626300 6.450912 0.977916 2.465554 39 H 6.509901 4.504743 4.510028 2.334736 3.911134 40 H 6.946162 2.579156 2.615150 5.857264 5.234238 41 H 8.389009 5.207685 2.601173 4.773720 5.514917 42 H 5.930408 3.415741 6.147657 4.900483 2.137996 43 H 2.459314 6.827865 11.140474 6.245048 6.740820 44 H 8.099915 6.392037 7.207161 4.659981 3.140005 45 H 4.467647 8.712637 12.719493 7.104300 7.992358 46 H 4.918364 7.426518 10.189363 3.969938 5.948934 47 H 6.814520 10.862719 14.580423 8.551929 9.634884 48 H 7.139297 9.884677 12.455357 6.216780 8.042686 6 7 8 9 10 6 N 0.000000 7 N 5.086102 0.000000 8 N 6.949581 2.264834 0.000000 9 N 7.630362 10.604477 12.580306 0.000000 10 C 3.234742 3.011522 4.527364 10.379478 0.000000 11 C 2.501960 4.495221 5.978308 10.068972 1.572958 12 C 3.550580 2.444106 3.625387 10.372296 1.555298 13 C 4.688961 3.474704 4.447133 11.840911 1.542524 14 C 3.047120 5.428398 7.073762 10.132983 2.568609 15 C 1.297062 4.925109 6.521988 8.892163 2.575046 16 C 5.534480 4.346707 4.705229 12.936305 2.586260 17 C 5.528358 3.785719 4.799188 12.253530 2.558759 18 C 1.383738 6.002576 7.757183 6.884941 4.461447 19 C 6.870587 5.280566 5.268286 14.244071 3.880115 20 C 6.865896 4.815371 5.349950 13.616580 3.856474 21 C 6.037320 2.209458 1.324385 12.186881 3.624757 22 C 2.319161 6.525197 7.984121 7.801739 4.852071 23 C 7.424028 5.453184 5.548947 14.532165 4.348120 24 C 2.459801 6.682287 8.570457 5.410904 5.558211 25 C 6.395660 1.327704 1.357874 11.627595 4.161261 26 C 3.753901 7.873249 9.650213 4.844202 6.857899 27 C 2.833543 6.442732 8.514586 4.848516 5.596665 28 C 4.889581 8.708161 10.551329 3.518820 7.949142 29 C 4.221554 7.435087 9.520244 3.522606 6.886591 30 C 5.086358 8.520087 10.499594 2.596560 7.970855 31 C 6.484865 9.639291 11.621908 1.163735 9.287184 32 H 3.334082 5.013606 6.139116 10.963322 2.151713 33 H 2.913610 2.737621 4.178019 9.380243 2.163262 34 H 4.021507 3.317233 3.933586 11.049282 2.198629 35 H 2.818590 5.320738 7.207435 9.346176 2.838768 36 H 4.083579 5.563981 7.043005 11.095212 2.784720 37 H 3.281129 6.431659 8.032893 10.188241 3.518035 38 H 3.778672 1.962621 4.099963 9.667033 1.946903 39 H 5.304700 3.641867 5.043168 11.559034 2.715510 40 H 7.597793 6.105874 5.808383 15.077247 4.741959 41 H 7.613897 5.400745 5.950517 14.040366 4.727153 42 H 6.385068 3.239101 2.150900 12.800257 4.026416 43 H 3.361691 7.390702 8.733748 7.774032 5.874681 44 H 7.107045 2.105988 2.151555 11.782017 5.000074 45 H 4.117556 8.310663 9.931796 5.645111 7.162472 46 H 2.447336 5.685210 7.843261 5.669188 4.800921 47 H 5.857287 9.665360 11.432251 3.496711 8.934003 48 H 4.849679 7.546962 9.693669 3.503299 7.201593 11 12 13 14 15 11 C 0.000000 12 C 2.562157 0.000000 13 C 2.540596 2.546764 0.000000 14 C 1.539610 3.925278 3.103754 0.000000 15 C 1.511499 2.916254 3.893601 2.496512 0.000000 16 C 3.182415 3.114316 1.397569 3.875904 4.506565 17 C 3.578262 3.667556 1.400393 3.642945 4.941453 18 C 3.691634 4.441883 5.938917 4.301246 2.231214 19 C 4.460828 4.423262 2.457590 4.895528 5.844636 20 C 4.754332 4.834756 2.446663 4.704849 6.192918 21 C 4.936810 2.549411 3.652747 6.165625 5.457945 22 C 3.933836 4.611814 6.229627 4.770754 2.452147 23 C 5.089751 5.116131 2.805697 5.221616 6.550558 24 C 4.954158 5.540750 7.068562 5.354664 3.593995 25 C 5.685786 3.493798 4.284732 6.623148 6.183203 26 C 6.192275 6.696878 8.372505 6.629903 4.748737 27 C 5.225062 5.757281 7.067326 5.401737 4.124633 28 C 7.382162 7.810786 9.471132 7.706445 5.995973 29 C 6.588964 7.019180 8.335453 6.675036 5.513167 30 C 7.562305 7.960620 9.464183 7.735325 6.325371 31 C 8.938960 9.278925 10.762837 9.044499 7.739188 32 H 1.094181 2.844290 2.634233 2.159885 2.112277 33 H 2.805754 1.092040 3.478611 4.151842 2.583094 34 H 2.778017 1.089519 2.843849 4.259667 3.121015 35 H 2.169775 4.189179 3.575188 1.090333 2.751863 36 H 2.180907 4.269176 2.736991 1.092802 3.452458 37 H 2.172048 4.724429 4.043078 1.093449 2.723199 38 H 3.234311 2.417298 2.769108 3.787816 3.766789 39 H 3.759445 3.899606 2.131112 3.633091 4.968216 40 H 5.173177 5.103388 3.432977 5.678456 6.481755 41 H 5.635872 5.745582 3.432340 5.402976 7.052550 42 H 5.122239 2.889318 3.945632 6.439227 5.637120 43 H 4.969008 5.497886 7.233355 5.808692 3.512242 44 H 6.537959 4.477527 5.089640 7.344099 7.025544 45 H 6.384157 6.896930 8.649107 6.934309 4.883195 46 H 4.563301 5.139209 6.212303 4.642435 3.707703 47 H 8.325063 8.723283 10.459444 8.680654 6.895927 48 H 7.047213 7.434206 8.575669 7.004913 6.140443 16 17 18 19 20 16 C 0.000000 17 C 2.374820 0.000000 18 C 6.663982 6.861375 0.000000 19 C 1.387465 2.790165 8.026081 0.000000 20 C 2.760445 1.394326 8.195877 2.428801 0.000000 21 C 3.774478 4.355871 6.823665 4.544642 5.044313 22 C 6.684445 7.339925 1.374724 8.034328 8.600918 23 C 2.372471 2.393335 8.685383 1.390071 1.389097 24 C 7.933200 7.838067 1.474284 9.290225 9.209553 25 C 4.932228 4.428511 7.262959 5.618404 5.167751 26 C 9.154614 9.203143 2.518592 10.523982 10.570101 27 C 8.120558 7.607618 2.487561 9.432206 8.986394 28 C 10.346029 10.194188 3.790536 11.709682 11.576073 29 C 9.440237 8.775044 3.769821 10.735774 10.145013 30 C 10.484036 10.011868 4.288405 11.815837 11.392658 31 C 11.829381 11.229557 5.721211 13.147550 12.601820 32 H 2.753703 3.843878 4.324009 3.976897 4.809487 33 H 4.148645 4.514171 3.609221 5.486159 5.772805 34 H 2.903883 4.148325 4.762602 4.186657 5.145105 35 H 4.604273 3.866520 4.114400 5.629913 5.027281 36 H 3.429018 3.011978 5.368148 4.212116 3.865112 37 H 4.592100 4.641017 4.315626 5.553827 5.592040 38 H 4.053204 2.956082 4.944775 5.119548 4.279646 39 H 3.353660 1.083279 6.659492 3.873357 2.153101 40 H 2.155779 3.873051 8.670346 1.082940 3.414542 41 H 3.844185 2.168747 8.971476 3.403046 1.083852 42 H 3.689507 4.828435 7.092906 4.383904 5.393827 43 H 7.604149 8.381230 2.217675 8.941715 9.627824 44 H 5.825292 4.991443 7.973927 6.409922 5.641284 45 H 9.286486 9.600531 2.750407 10.655514 10.939382 46 H 7.350038 6.641418 2.670770 8.619236 8.010982 47 H 11.281663 11.227227 4.666904 12.652956 12.607054 48 H 9.772216 8.849835 4.637242 11.015322 10.189449 21 22 23 24 25 21 C 0.000000 22 C 6.913574 0.000000 23 C 5.106207 8.882181 0.000000 24 C 7.785598 2.547990 9.838897 0.000000 25 C 2.093497 7.715150 5.699176 7.918392 0.000000 26 C 8.853916 3.045537 11.146522 1.405856 9.057220 27 C 7.897770 3.784936 9.791525 1.405802 7.669058 28 C 9.868248 4.431292 12.249647 2.431064 9.853180 29 C 9.017533 4.970744 11.026501 2.430252 8.589864 30 C 9.950746 5.241470 12.204667 2.814348 9.647902 31 C 11.165243 6.650931 13.476511 4.247172 10.707494 32 H 4.983105 4.232015 4.839282 5.703799 6.081472 33 H 3.219413 3.862119 6.154857 4.605467 3.880106 34 H 2.660689 4.615333 5.135575 6.007719 4.150172 35 H 6.430466 4.879319 5.780613 4.916893 6.561281 36 H 6.202403 5.796586 4.370939 6.417891 6.640887 37 H 7.048139 4.636524 5.974134 5.382351 7.640757 38 H 3.713729 5.708304 5.179285 5.609737 3.190018 39 H 4.745440 7.328914 3.380545 7.467716 4.381876 40 H 5.043603 8.526656 2.164192 9.998695 6.352832 41 H 5.837325 9.477798 2.144744 9.891299 5.649680 42 H 1.081019 6.975299 5.180155 8.173761 3.152610 43 H 7.659048 1.079798 9.853188 2.954998 8.528021 44 H 3.137586 8.539146 6.302275 8.487157 1.080967 45 H 9.043015 2.750302 11.394151 2.165745 9.473811 46 H 7.270017 4.042484 8.881904 2.147194 6.934887 47 H 10.736161 5.094093 13.242520 3.414391 10.780276 48 H 9.313959 5.911297 11.175225 3.413530 8.652851 26 27 28 29 30 26 C 0.000000 27 C 2.417623 0.000000 28 C 1.387746 2.793267 0.000000 29 C 2.790835 1.388799 2.427280 0.000000 30 C 2.419424 2.420853 1.405747 1.404734 0.000000 31 C 3.729241 3.732193 2.460278 2.462162 1.432826 32 H 6.834062 6.147564 8.101103 7.529125 8.414796 33 H 5.714336 4.866594 6.798308 6.100697 6.973453 34 H 7.055728 6.435580 8.262793 7.738522 8.573594 35 H 6.250074 4.712007 7.191891 5.898822 7.050052 36 H 7.711129 6.387494 8.771025 7.628823 8.744195 37 H 6.536532 5.587150 7.639850 6.841993 7.782321 38 H 6.949023 5.222762 7.787461 6.289231 7.508464 39 H 8.861806 7.058246 9.745314 8.133293 9.429372 40 H 11.173349 10.250203 12.408187 11.581202 12.604804 41 H 11.276151 9.540604 12.210885 10.622794 11.921870 42 H 9.174523 8.450461 10.271245 9.628209 10.486466 43 H 2.938419 4.329356 4.277972 5.333987 5.322586 44 H 9.622608 8.086992 10.304700 8.882274 9.971747 45 H 1.085095 3.407101 2.133927 3.875822 3.395783 46 H 3.394977 1.083615 3.876789 2.152289 3.407112 47 H 2.150423 3.877885 1.084635 3.409143 2.158584 48 H 3.875565 2.150604 3.409184 1.084742 2.157403 31 32 33 34 35 31 C 0.000000 32 H 9.817839 0.000000 33 H 8.287277 3.281934 0.000000 34 H 9.931993 2.636354 1.780368 0.000000 35 H 8.294811 3.063977 4.242142 4.750559 0.000000 36 H 10.026191 2.507663 4.726406 4.566031 1.776589 37 H 9.096716 2.487949 4.860407 4.903460 1.775000 38 H 8.669562 4.050277 2.586188 3.469990 3.475861 39 H 10.578327 4.295594 4.550981 4.604791 3.540035 40 H 13.963338 4.508671 6.160703 4.663730 6.505633 41 H 13.069103 5.784642 6.629926 6.147720 5.583169 42 H 11.748542 4.941198 3.608998 2.563715 6.860816 43 H 6.662029 5.167525 4.714096 5.405838 5.932585 44 H 10.931223 7.016011 4.773725 5.202518 7.164865 45 H 4.592312 6.872115 5.940185 7.092704 6.713105 46 H 4.611598 5.570505 4.362739 5.919124 3.857481 47 H 2.677987 8.983283 7.696055 9.109540 8.210180 48 H 2.680935 8.053192 6.577232 8.252024 6.116285 36 37 38 39 40 36 H 0.000000 37 H 1.772784 0.000000 38 H 3.995291 4.821987 0.000000 39 H 3.132436 4.687799 2.472992 0.000000 40 H 5.026019 6.210590 6.093419 4.956198 0.000000 41 H 4.519018 6.287343 4.833688 2.507024 4.301062 42 H 6.463525 7.221441 4.538908 5.393697 4.664082 43 H 6.829883 5.593286 6.707984 8.392304 9.365113 44 H 7.330791 8.392389 3.719168 4.784417 7.178379 45 H 8.021400 6.743497 7.490374 9.370324 11.215770 46 H 5.556018 4.976270 4.298684 6.036006 9.490326 47 H 9.756843 8.552327 8.822728 10.804632 13.313411 48 H 7.874001 7.257882 6.358990 8.101827 11.919299 41 42 43 44 45 41 H 0.000000 42 H 6.275042 0.000000 43 H 10.523852 7.649561 0.000000 44 H 5.940714 4.167492 9.353269 0.000000 45 H 11.715082 9.240627 2.280181 10.121357 0.000000 46 H 8.519999 7.887319 4.793802 7.330086 4.298227 47 H 13.262950 11.092215 4.731286 11.237720 2.458754 48 H 10.564745 10.016000 6.354666 8.823906 4.960524 46 47 48 46 H 0.000000 47 H 4.961419 0.000000 48 H 2.486525 4.303522 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697024 0.0625467 0.0592184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3079.3731681505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.86D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2814. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1641 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2814. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1450 731. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43490729 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92828 -24.73007 -24.71867 -19.15339 -14.43944 Alpha occ. eigenvalues -- -14.37765 -14.34692 -14.33901 -14.33819 -10.29352 Alpha occ. eigenvalues -- -10.28987 -10.27951 -10.26821 -10.26805 -10.25023 Alpha occ. eigenvalues -- -10.24956 -10.24259 -10.23801 -10.23344 -10.23331 Alpha occ. eigenvalues -- -10.22455 -10.22321 -10.21769 -10.21596 -10.21533 Alpha occ. eigenvalues -- -10.21260 -10.21193 -10.21149 -10.20647 -10.20547 Alpha occ. eigenvalues -- -10.18366 -7.98950 -5.95328 -5.94973 -5.94689 Alpha occ. eigenvalues -- -1.23743 -1.23131 -1.09472 -1.03794 -0.97917 Alpha occ. eigenvalues -- -0.91909 -0.90944 -0.88212 -0.87859 -0.85817 Alpha occ. eigenvalues -- -0.82785 -0.81190 -0.80049 -0.77552 -0.76899 Alpha occ. eigenvalues -- -0.76734 -0.74962 -0.73197 -0.67708 -0.65976 Alpha occ. eigenvalues -- -0.64325 -0.64235 -0.64138 -0.62923 -0.61248 Alpha occ. eigenvalues -- -0.60499 -0.59306 -0.56917 -0.56219 -0.55123 Alpha occ. eigenvalues -- -0.54521 -0.53978 -0.52337 -0.52020 -0.50310 Alpha occ. eigenvalues -- -0.49892 -0.48914 -0.48076 -0.47828 -0.46970 Alpha occ. eigenvalues -- -0.46830 -0.46123 -0.45638 -0.45093 -0.44683 Alpha occ. eigenvalues -- -0.44222 -0.43896 -0.43711 -0.43380 -0.42880 Alpha occ. eigenvalues -- -0.41796 -0.40776 -0.40249 -0.39622 -0.39163 Alpha occ. eigenvalues -- -0.38182 -0.37773 -0.37344 -0.37001 -0.36773 Alpha occ. eigenvalues -- -0.36525 -0.36262 -0.36081 -0.35385 -0.35042 Alpha occ. eigenvalues -- -0.33277 -0.32932 -0.30642 -0.30128 -0.29535 Alpha occ. eigenvalues -- -0.29286 -0.28614 -0.27966 -0.27580 -0.27261 Alpha occ. eigenvalues -- -0.26843 -0.25420 -0.23255 Alpha virt. eigenvalues -- -0.06690 -0.03532 -0.02178 -0.01798 -0.01199 Alpha virt. eigenvalues -- -0.00898 0.00250 0.03319 0.03355 0.03820 Alpha virt. eigenvalues -- 0.07137 0.07633 0.08982 0.09844 0.10400 Alpha virt. eigenvalues -- 0.11338 0.11579 0.11827 0.12688 0.13551 Alpha virt. eigenvalues -- 0.13648 0.13990 0.14230 0.14489 0.15655 Alpha virt. eigenvalues -- 0.16122 0.16286 0.16724 0.17167 0.17585 Alpha virt. eigenvalues -- 0.17891 0.18765 0.18936 0.20004 0.20259 Alpha virt. eigenvalues -- 0.20524 0.21166 0.21629 0.22736 0.23394 Alpha virt. eigenvalues -- 0.24030 0.24355 0.24964 0.25929 0.26780 Alpha virt. eigenvalues -- 0.28142 0.29119 0.29337 0.30149 0.31165 Alpha virt. eigenvalues -- 0.32220 0.32443 0.33388 0.34292 0.35464 Alpha virt. eigenvalues -- 0.36304 0.37051 0.37497 0.39070 0.39883 Alpha virt. eigenvalues -- 0.41923 0.42655 0.43504 0.43712 0.46945 Alpha virt. eigenvalues -- 0.47652 0.48634 0.49179 0.49738 0.50388 Alpha virt. eigenvalues -- 0.50908 0.51293 0.51429 0.52085 0.53060 Alpha virt. eigenvalues -- 0.53123 0.53495 0.53656 0.54011 0.55260 Alpha virt. eigenvalues -- 0.55716 0.56005 0.56190 0.56918 0.57218 Alpha virt. eigenvalues -- 0.57490 0.57829 0.58093 0.58527 0.59275 Alpha virt. eigenvalues -- 0.59404 0.59651 0.60365 0.61077 0.61199 Alpha virt. eigenvalues -- 0.62356 0.63023 0.63547 0.64065 0.64349 Alpha virt. eigenvalues -- 0.64461 0.64923 0.65161 0.65960 0.66335 Alpha virt. eigenvalues -- 0.67074 0.68249 0.69693 0.69976 0.70989 Alpha virt. eigenvalues -- 0.71920 0.72299 0.73007 0.73431 0.74259 Alpha virt. eigenvalues -- 0.75574 0.76148 0.77012 0.77104 0.77540 Alpha virt. eigenvalues -- 0.77953 0.78281 0.78656 0.79227 0.79671 Alpha virt. eigenvalues -- 0.80264 0.80812 0.81162 0.81528 0.81977 Alpha virt. eigenvalues -- 0.82439 0.82980 0.83591 0.84258 0.84734 Alpha virt. eigenvalues -- 0.85599 0.86145 0.86429 0.86889 0.87072 Alpha virt. eigenvalues -- 0.87510 0.88032 0.88554 0.89036 0.90124 Alpha virt. eigenvalues -- 0.91202 0.92186 0.92849 0.93426 0.94018 Alpha virt. eigenvalues -- 0.94307 0.94762 0.96063 0.96857 0.97336 Alpha virt. eigenvalues -- 0.97673 0.98304 0.99123 1.00326 1.00996 Alpha virt. eigenvalues -- 1.02344 1.03797 1.04126 1.05902 1.07637 Alpha virt. eigenvalues -- 1.09598 1.10608 1.11382 1.11989 1.12941 Alpha virt. eigenvalues -- 1.13846 1.14220 1.15415 1.15991 1.16596 Alpha virt. eigenvalues -- 1.17662 1.18234 1.19866 1.20603 1.21014 Alpha virt. eigenvalues -- 1.21809 1.22462 1.24594 1.25386 1.26374 Alpha virt. eigenvalues -- 1.26895 1.27247 1.29357 1.29745 1.31373 Alpha virt. eigenvalues -- 1.31592 1.32811 1.33646 1.34507 1.35085 Alpha virt. eigenvalues -- 1.35292 1.36394 1.36573 1.36950 1.37263 Alpha virt. eigenvalues -- 1.37933 1.38073 1.38589 1.39730 1.40378 Alpha virt. eigenvalues -- 1.41481 1.42516 1.42860 1.43504 1.44518 Alpha virt. eigenvalues -- 1.45598 1.46489 1.47214 1.48036 1.49075 Alpha virt. eigenvalues -- 1.50349 1.50886 1.52523 1.52856 1.54622 Alpha virt. eigenvalues -- 1.55628 1.57252 1.58470 1.61703 1.62286 Alpha virt. eigenvalues -- 1.63719 1.64774 1.66752 1.67639 1.69495 Alpha virt. eigenvalues -- 1.70927 1.71821 1.73394 1.74437 1.74668 Alpha virt. eigenvalues -- 1.75339 1.75690 1.76944 1.76998 1.78226 Alpha virt. eigenvalues -- 1.79197 1.79568 1.79995 1.80733 1.80885 Alpha virt. eigenvalues -- 1.81203 1.82061 1.83682 1.84073 1.84818 Alpha virt. eigenvalues -- 1.85806 1.87042 1.87951 1.88596 1.89749 Alpha virt. eigenvalues -- 1.90518 1.90881 1.91150 1.92242 1.92581 Alpha virt. eigenvalues -- 1.92937 1.93525 1.93657 1.94467 1.95259 Alpha virt. eigenvalues -- 1.96100 1.96495 1.96812 1.97214 1.98723 Alpha virt. eigenvalues -- 1.99087 1.99878 2.01850 2.02367 2.03926 Alpha virt. eigenvalues -- 2.04407 2.04946 2.05372 2.06296 2.07046 Alpha virt. eigenvalues -- 2.07285 2.08527 2.09451 2.10038 2.10815 Alpha virt. eigenvalues -- 2.11175 2.11853 2.13308 2.14160 2.14806 Alpha virt. eigenvalues -- 2.16059 2.16859 2.18492 2.19735 2.21068 Alpha virt. eigenvalues -- 2.21794 2.22853 2.23516 2.24511 2.24678 Alpha virt. eigenvalues -- 2.26042 2.26201 2.26714 2.27100 2.28937 Alpha virt. eigenvalues -- 2.29125 2.29823 2.30070 2.30910 2.31715 Alpha virt. eigenvalues -- 2.33448 2.34067 2.34660 2.36029 2.36801 Alpha virt. eigenvalues -- 2.37537 2.38683 2.39403 2.39902 2.40248 Alpha virt. eigenvalues -- 2.40954 2.42981 2.44381 2.44802 2.45683 Alpha virt. eigenvalues -- 2.46741 2.47710 2.48033 2.49000 2.49226 Alpha virt. eigenvalues -- 2.49671 2.51281 2.52409 2.53091 2.54544 Alpha virt. eigenvalues -- 2.55702 2.56109 2.56774 2.57198 2.57625 Alpha virt. eigenvalues -- 2.57838 2.58768 2.59141 2.59967 2.60440 Alpha virt. eigenvalues -- 2.60804 2.62824 2.63964 2.64664 2.65043 Alpha virt. eigenvalues -- 2.66462 2.67432 2.67736 2.68242 2.68722 Alpha virt. eigenvalues -- 2.70582 2.71750 2.74110 2.74410 2.74902 Alpha virt. eigenvalues -- 2.75915 2.77479 2.78197 2.78952 2.81520 Alpha virt. eigenvalues -- 2.81829 2.83233 2.83308 2.85700 2.87683 Alpha virt. eigenvalues -- 2.88380 2.90111 2.90251 2.92301 2.93285 Alpha virt. eigenvalues -- 2.94845 2.96816 2.99901 3.02760 3.03730 Alpha virt. eigenvalues -- 3.04971 3.05302 3.07160 3.08864 3.11178 Alpha virt. eigenvalues -- 3.12254 3.16941 3.17633 3.18626 3.18834 Alpha virt. eigenvalues -- 3.22659 3.24530 3.25597 3.29346 3.30631 Alpha virt. eigenvalues -- 3.34170 3.35121 3.37725 3.39200 3.44325 Alpha virt. eigenvalues -- 3.45343 3.46155 3.46613 3.48390 3.50810 Alpha virt. eigenvalues -- 3.52792 3.54535 3.55410 3.76522 3.77368 Alpha virt. eigenvalues -- 3.82268 3.94280 4.00702 4.04360 4.04830 Alpha virt. eigenvalues -- 4.06798 4.08287 4.12110 4.12839 4.13986 Alpha virt. eigenvalues -- 4.14695 4.17548 4.20207 4.26483 4.29935 Alpha virt. eigenvalues -- 4.33312 4.35421 4.39311 4.41197 4.41387 Alpha virt. eigenvalues -- 4.42448 4.46171 4.50922 4.56639 4.62012 Alpha virt. eigenvalues -- 4.62518 4.73683 4.83594 4.89318 5.27776 Alpha virt. eigenvalues -- 5.62656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.414354 -0.000064 -0.000000 -0.000026 0.000017 -0.082472 2 F -0.000064 9.107949 -0.000001 0.000014 -0.000461 -0.000000 3 F -0.000000 -0.000001 9.076843 0.000000 -0.000000 -0.000000 4 O -0.000026 0.000014 0.000000 8.218746 -0.005109 0.003561 5 N 0.000017 -0.000461 -0.000000 -0.005109 6.714004 0.000013 6 N -0.082472 -0.000000 -0.000000 0.003561 0.000013 6.901170 7 N -0.000001 -0.000003 -0.000000 -0.017119 0.259888 0.000003 8 N -0.000000 0.000002 -0.000000 -0.000015 -0.073655 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001406 0.000740 0.000000 0.221651 -0.035468 -0.002984 11 C -0.061983 -0.006319 -0.000000 -0.059991 0.003388 -0.060547 12 C 0.002144 -0.004083 -0.000000 -0.040817 0.239983 -0.004008 13 C -0.000150 -0.057548 0.000029 -0.051035 -0.006495 0.000069 14 C 0.003070 0.000091 -0.000000 -0.003969 -0.000070 -0.006737 15 C 0.277839 -0.000024 0.000000 -0.003371 0.000311 0.437151 16 C -0.000077 0.269433 0.003306 0.003035 -0.000376 -0.000000 17 C 0.000004 0.002909 0.003096 -0.007699 0.000954 0.000001 18 C -0.078105 -0.000000 -0.000000 0.000299 -0.000004 0.405981 19 C -0.000001 -0.037467 -0.038036 -0.000053 -0.000036 0.000000 20 C -0.000000 -0.000009 -0.041617 0.000899 0.000001 0.000000 21 C -0.000002 0.000037 0.000000 -0.000209 0.381720 -0.000000 22 C 0.307859 0.000000 0.000000 -0.000009 -0.000000 -0.107569 23 C -0.000000 0.002466 0.293024 -0.000013 0.000010 0.000000 24 C 0.003974 -0.000000 0.000000 0.000015 -0.000000 -0.063365 25 C 0.000000 -0.000000 0.000000 0.000261 -0.101371 -0.000000 26 C 0.000281 0.000000 0.000000 0.000000 0.000000 0.005124 27 C 0.000141 -0.000000 0.000000 -0.000072 0.000000 -0.010328 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000107 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000813 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001052 0.014188 0.000000 0.003298 -0.000012 0.004072 33 H -0.001022 0.000156 0.000000 -0.000453 -0.036444 0.002911 34 H 0.001585 0.013779 0.000000 0.003525 -0.033364 0.000166 35 H 0.000263 -0.000002 -0.000000 0.008108 -0.000002 0.007151 36 H -0.000201 0.000004 0.000000 -0.000354 -0.000001 0.000284 37 H 0.001334 -0.000000 0.000000 0.000223 0.000001 -0.000359 38 H 0.000015 0.000001 0.000000 0.282246 -0.008272 0.000027 39 H 0.000000 -0.000020 -0.000022 0.022041 0.000047 -0.000000 40 H 0.000000 -0.000507 -0.001740 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001087 0.000003 -0.000001 0.000000 42 H -0.000000 0.000351 0.000000 0.000002 -0.044763 -0.000000 43 H -0.031758 0.000000 -0.000000 -0.000000 0.000000 0.004593 44 H 0.000000 -0.000000 0.000000 0.000004 0.005319 -0.000000 45 H -0.000034 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000146 -0.000000 -0.000000 0.000331 -0.000000 0.018494 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000001 -0.000000 -0.000000 -0.001406 -0.061983 0.002144 2 F -0.000003 0.000002 0.000000 0.000740 -0.006319 -0.004083 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017119 -0.000015 -0.000000 0.221651 -0.059991 -0.040817 5 N 0.259888 -0.073655 0.000000 -0.035468 0.003388 0.239983 6 N 0.000003 0.000000 -0.000000 -0.002984 -0.060547 -0.004008 7 N 6.828848 -0.058744 -0.000000 -0.000211 -0.000013 -0.054535 8 N -0.058744 6.720915 0.000000 -0.000166 0.000001 0.005080 9 N -0.000000 0.000000 6.715975 -0.000000 0.000000 0.000000 10 C -0.000211 -0.000166 -0.000000 4.918634 0.343773 0.329674 11 C -0.000013 0.000001 0.000000 0.343773 5.091221 -0.046588 12 C -0.054535 0.005080 0.000000 0.329674 -0.046588 5.023215 13 C -0.000835 -0.000322 -0.000000 0.275891 -0.060125 -0.060567 14 C -0.000001 -0.000000 -0.000000 -0.037884 0.361130 0.004766 15 C -0.000017 -0.000000 0.000000 -0.033665 0.321294 -0.008051 16 C -0.000027 -0.000041 0.000000 -0.051492 -0.000465 -0.005135 17 C 0.000611 -0.000068 -0.000000 -0.040645 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0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000168 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000140 -0.000000 -0.000000 0.000000 0.000000 43 H 0.523325 -0.000000 0.002280 -0.000012 -0.000001 0.000000 44 H -0.000000 0.547346 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002280 -0.000000 0.604393 -0.000152 -0.005332 0.000017 46 H -0.000012 -0.000000 -0.000152 0.567354 0.000015 -0.005049 47 H -0.000001 0.000000 -0.005332 0.000015 0.581057 -0.000156 48 H 0.000000 0.000000 0.000017 -0.005049 -0.000156 0.580151 Mulliken charges: 1 1 S 0.245312 2 F -0.305613 3 F -0.293795 4 O -0.577946 5 N -0.259752 6 N -0.453080 7 N -0.319010 8 N -0.475894 9 N -0.507206 10 C 0.250551 11 C -0.097807 12 C -0.073479 13 C 0.030451 14 C -0.311339 15 C 0.063299 16 C 0.314801 17 C -0.125222 18 C 0.260538 19 C -0.193118 20 C -0.141365 21 C 0.282974 22 C -0.340631 23 C 0.359385 24 C 0.095144 25 C 0.232518 26 C -0.131678 27 C -0.121259 28 C -0.092058 29 C -0.086689 30 C 0.100003 31 C 0.245822 32 H 0.118103 33 H 0.163376 34 H 0.144358 35 H 0.144612 36 H 0.114382 37 H 0.111987 38 H 0.334152 39 H 0.122815 40 H 0.130106 41 H 0.119033 42 H 0.152286 43 H 0.153088 44 H 0.134590 45 H 0.105098 46 H 0.130832 47 H 0.123315 48 H 0.124010 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.245312 2 F -0.305613 3 F -0.293795 4 O -0.243794 5 N -0.259752 6 N -0.453080 7 N -0.319010 8 N -0.475894 9 N -0.507206 10 C 0.250551 11 C 0.020297 12 C 0.234256 13 C 0.030451 14 C 0.059641 15 C 0.063299 16 C 0.314801 17 C -0.002407 18 C 0.260538 19 C -0.063012 20 C -0.022332 21 C 0.435260 22 C -0.187543 23 C 0.359385 24 C 0.095144 25 C 0.367108 26 C -0.026580 27 C 0.009573 28 C 0.031257 29 C 0.037321 30 C 0.100003 31 C 0.245822 Electronic spatial extent (au): = 17489.0630 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8161 Y= -3.0030 Z= 4.3159 Tot= 7.1302 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.5856 YY= -190.1385 ZZ= -168.8939 XY= -6.0102 XZ= 23.5889 YZ= -4.9882 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0463 YY= 11.4008 ZZ= 32.6454 XY= -6.0102 XZ= 23.5889 YZ= -4.9882 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -567.4438 YYY= 12.0401 ZZZ= -45.5843 XYY= 10.7752 XXY= -137.0732 XXZ= 199.5045 XZZ= -27.2954 YZZ= 16.0757 YYZ= -37.5290 XYZ= 22.7783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25053.9886 YYYY= -3103.0581 ZZZZ= -1965.3200 XXXY= -788.8096 XXXZ= 1475.3498 YYYX= 316.9629 YYYZ= 64.0683 ZZZX= 4.5727 ZZZY= 172.0215 XXYY= -3902.4397 XXZZ= -3386.0743 YYZZ= -831.5622 XXYZ= 110.5583 YYXZ= 51.0402 ZZXY= -51.9827 N-N= 3.079373168151D+03 E-N=-1.035968157749D+04 KE= 1.781587970425D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000546667 0.000285834 -0.000673484 2 9 -0.000159278 -0.000074775 -0.000626104 3 9 -0.001256118 -0.000176704 -0.000314655 4 8 0.000764568 0.000681014 -0.000955899 5 7 -0.000962026 0.000608789 0.000532291 6 7 0.000359949 0.000205212 -0.000826008 7 7 -0.000397928 0.000691177 0.000175064 8 7 -0.000096727 0.000614890 -0.000543274 9 7 0.000553513 0.000199372 -0.000252958 10 6 -0.000758418 -0.000411002 0.001161570 11 6 -0.000259068 -0.000010954 0.000250987 12 6 0.000049123 -0.000597512 0.000397051 13 6 0.000133086 0.000047215 -0.000248583 14 6 -0.000117185 -0.000048142 0.000238261 15 6 -0.000910596 -0.000426767 0.001034759 16 6 0.000142154 -0.000129971 0.000736927 17 6 0.000293351 -0.000006487 0.000137136 18 6 0.000116283 -0.000046772 0.000386561 19 6 -0.000351546 -0.000058629 0.000013712 20 6 -0.000528576 0.000020931 -0.000422707 21 6 0.000735816 -0.002245355 0.001329336 22 6 0.000103596 -0.000094483 0.000084806 23 6 0.001887752 0.000236266 0.000538061 24 6 -0.000270204 -0.000021794 0.000078813 25 6 0.000658946 0.000663126 -0.001551914 26 6 0.000247215 -0.000217710 0.000650143 27 6 0.000172675 0.000047252 -0.000070368 28 6 0.000676066 -0.000026100 0.000405888 29 6 -0.000085566 0.000364180 -0.001099399 30 6 -0.000231885 -0.000089189 0.000125022 31 6 -0.001013535 -0.000328829 0.000383370 32 1 0.000201171 0.000035131 -0.000265538 33 1 -0.000187456 0.000194237 0.000211717 34 1 0.000184491 0.000168324 -0.000178089 35 1 -0.000017147 -0.000276327 -0.000212830 36 1 0.000071607 -0.000011061 -0.000006122 37 1 -0.000050421 0.000075044 -0.000023406 38 1 -0.000406947 -0.000037781 -0.000168417 39 1 -0.000331654 0.000067782 -0.000180226 40 1 0.000041024 -0.000004141 0.000101959 41 1 0.000160153 0.000034889 -0.000095823 42 1 0.000166788 -0.000032031 -0.000044838 43 1 -0.000016476 -0.000044742 0.000101166 44 1 0.000045191 0.000023494 -0.000132231 45 1 0.000112102 0.000125238 -0.000182648 46 1 0.000410610 0.000173177 -0.000216960 47 1 -0.000206335 -0.000103523 0.000200342 48 1 -0.000218808 -0.000041797 0.000017541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245355 RMS 0.000496131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001838034 RMS 0.000318276 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 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-2.14781142D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05461495 RMS(Int)= 0.00097658 Iteration 2 RMS(Cart)= 0.00174277 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00044 0.00000 -0.00149 -0.00149 3.34360 R2 3.26271 -0.00041 0.00000 -0.00148 -0.00148 3.26123 R3 2.57759 -0.00063 0.00000 -0.00120 -0.00120 2.57638 R4 2.54268 0.00131 0.00000 0.00233 0.00233 2.54501 R5 2.66779 0.00130 0.00000 0.00297 0.00297 2.67076 R6 1.84799 0.00004 0.00000 0.00007 0.00007 1.84807 R7 2.57324 0.00089 0.00000 0.00151 0.00151 2.57475 R8 2.75199 0.00026 0.00000 0.00069 0.00069 2.75268 R9 2.55070 -0.00115 0.00000 -0.00216 -0.00216 2.54854 R10 2.45109 0.00117 0.00000 0.00182 0.00182 2.45291 R11 2.61489 0.00081 0.00000 0.00176 0.00176 2.61665 R12 2.50900 -0.00048 0.00000 -0.00083 -0.00082 2.50817 R13 2.50273 0.00184 0.00000 0.00313 0.00313 2.50586 R14 2.56601 0.00075 0.00000 0.00155 0.00155 2.56756 R15 2.19914 0.00064 0.00000 0.00051 0.00051 2.19965 R16 2.97246 0.00035 0.00000 0.00137 0.00137 2.97383 R17 2.93909 0.00022 0.00000 0.00081 0.00081 2.93990 R18 2.91495 0.00005 0.00000 0.00018 0.00018 2.91513 R19 2.90944 0.00016 0.00000 0.00055 0.00055 2.90999 R20 2.85632 0.00037 0.00000 0.00118 0.00118 2.85750 R21 2.06770 -0.00032 0.00000 -0.00093 -0.00093 2.06678 R22 2.06366 -0.00012 0.00000 -0.00035 -0.00035 2.06331 R23 2.05889 -0.00028 0.00000 -0.00081 -0.00081 2.05809 R24 2.64102 0.00018 0.00000 0.00041 0.00041 2.64143 R25 2.64636 0.00029 0.00000 0.00066 0.00066 2.64702 R26 2.06043 0.00003 0.00000 0.00009 0.00009 2.06052 R27 2.06510 -0.00006 0.00000 -0.00018 -0.00018 2.06492 R28 2.06632 -0.00009 0.00000 -0.00027 -0.00027 2.06605 R29 2.62193 0.00000 0.00000 -0.00001 -0.00001 2.62192 R30 2.63489 0.00008 0.00000 0.00018 0.00018 2.63508 R31 2.04710 -0.00007 0.00000 -0.00019 -0.00019 2.04691 R32 2.59785 -0.00012 0.00000 -0.00030 -0.00030 2.59755 R33 2.78599 0.00013 0.00000 0.00038 0.00038 2.78637 R34 2.62685 -0.00002 0.00000 -0.00006 -0.00006 2.62679 R35 2.04646 0.00005 0.00000 0.00014 0.00014 2.04660 R36 2.62501 0.00001 0.00000 0.00001 0.00001 2.62502 R37 2.04818 0.00004 0.00000 0.00011 0.00011 2.04829 R38 2.04283 -0.00009 0.00000 -0.00026 -0.00026 2.04257 R39 2.04052 0.00007 0.00000 0.00019 0.00019 2.04072 R40 2.65668 0.00052 0.00000 0.00117 0.00117 2.65786 R41 2.65658 0.00066 0.00000 0.00146 0.00146 2.65805 R42 2.04273 0.00011 0.00000 0.00031 0.00031 2.04304 R43 2.62246 -0.00014 0.00000 -0.00029 -0.00029 2.62217 R44 2.05053 -0.00022 0.00000 -0.00061 -0.00061 2.04992 R45 2.62445 -0.00023 0.00000 -0.00049 -0.00049 2.62395 R46 2.04773 -0.00023 0.00000 -0.00064 -0.00064 2.04710 R47 2.65648 0.00049 0.00000 0.00109 0.00109 2.65757 R48 2.04966 -0.00006 0.00000 -0.00017 -0.00017 2.04949 R49 2.65456 0.00032 0.00000 0.00071 0.00071 2.65527 R50 2.04987 -0.00004 0.00000 -0.00010 -0.00010 2.04976 R51 2.70765 -0.00049 0.00000 -0.00121 -0.00121 2.70644 A1 1.55421 0.00058 0.00000 0.00184 0.00184 1.55605 A2 1.88035 -0.00016 0.00000 -0.00101 -0.00101 1.87933 A3 2.09895 -0.00015 0.00000 -0.00041 -0.00041 2.09854 A4 1.90495 0.00031 0.00000 0.00093 0.00093 1.90588 A5 2.27888 -0.00016 0.00000 -0.00044 -0.00044 2.27844 A6 1.96577 -0.00030 0.00000 -0.00052 -0.00052 1.96525 A7 1.79023 0.00078 0.00000 0.00268 0.00268 1.79291 A8 1.79080 0.00066 0.00000 0.00365 0.00365 1.79444 A9 1.87027 0.00036 0.00000 0.00327 0.00327 1.87354 A10 1.90410 -0.00012 0.00000 -0.00057 -0.00058 1.90352 A11 1.93188 -0.00022 0.00000 -0.00230 -0.00230 1.92957 A12 1.91944 -0.00011 0.00000 0.00006 0.00006 1.91949 A13 1.90703 -0.00016 0.00000 -0.00103 -0.00103 1.90600 A14 1.93022 0.00024 0.00000 0.00066 0.00066 1.93087 A15 1.94117 0.00018 0.00000 0.00238 0.00237 1.94354 A16 1.97544 0.00015 0.00000 0.00305 0.00304 1.97849 A17 1.85296 -0.00010 0.00000 -0.00193 -0.00193 1.85104 A18 1.91660 -0.00007 0.00000 0.00136 0.00134 1.91794 A19 1.90259 -0.00017 0.00000 -0.00403 -0.00402 1.89856 A20 1.87154 -0.00001 0.00000 -0.00141 -0.00141 1.87013 A21 1.95486 -0.00020 0.00000 -0.00081 -0.00081 1.95405 A22 1.89171 -0.00023 0.00000 -0.00326 -0.00326 1.88844 A23 1.87492 0.00016 0.00000 0.00161 0.00161 1.87653 A24 1.89069 0.00030 0.00000 0.00179 0.00179 1.89248 A25 1.94157 0.00009 0.00000 0.00157 0.00157 1.94313 A26 1.90925 -0.00013 0.00000 -0.00108 -0.00108 1.90817 A27 2.14895 -0.00023 0.00000 -0.00096 -0.00096 2.14799 A28 2.10690 0.00023 0.00000 0.00087 0.00087 2.10777 A29 2.02730 0.00000 0.00000 0.00008 0.00008 2.02738 A30 1.91999 0.00052 0.00000 0.00362 0.00362 1.92362 A31 1.93281 -0.00003 0.00000 -0.00033 -0.00033 1.93248 A32 1.91992 -0.00010 0.00000 -0.00089 -0.00089 1.91903 A33 1.90125 -0.00020 0.00000 -0.00076 -0.00076 1.90048 A34 1.89792 -0.00018 0.00000 -0.00086 -0.00086 1.89706 A35 1.89130 -0.00002 0.00000 -0.00086 -0.00086 1.89044 A36 1.97900 -0.00033 0.00000 -0.00103 -0.00103 1.97797 A37 2.10844 -0.00007 0.00000 -0.00048 -0.00048 2.10796 A38 2.19537 0.00039 0.00000 0.00136 0.00136 2.19672 A39 2.08094 0.00000 0.00000 0.00001 0.00000 2.08095 A40 2.04026 -0.00000 0.00000 -0.00002 -0.00002 2.04024 A41 2.16199 -0.00000 0.00000 0.00001 0.00001 2.16199 A42 2.13277 0.00002 0.00000 0.00021 0.00020 2.13297 A43 2.05302 0.00036 0.00000 0.00224 0.00224 2.05526 A44 2.09736 -0.00039 0.00000 -0.00243 -0.00243 2.09494 A45 1.99731 0.00011 0.00000 0.00049 0.00049 1.99779 A46 2.07256 0.00070 0.00000 0.00279 0.00279 2.07535 A47 2.21331 -0.00082 0.00000 -0.00327 -0.00327 2.21004 A48 2.04788 -0.00015 0.00000 -0.00071 -0.00071 2.04718 A49 2.11256 -0.00003 0.00000 -0.00027 -0.00027 2.11229 A50 2.12275 0.00017 0.00000 0.00098 0.00098 2.12372 A51 2.06996 -0.00024 0.00000 -0.00106 -0.00106 2.06891 A52 2.12265 -0.00007 0.00000 -0.00066 -0.00066 2.12199 A53 2.09058 0.00031 0.00000 0.00171 0.00171 2.09229 A54 1.93194 -0.00071 0.00000 -0.00293 -0.00293 1.92901 A55 2.14314 0.00022 0.00000 0.00064 0.00064 2.14378 A56 2.20809 0.00049 0.00000 0.00229 0.00229 2.21038 A57 1.92847 -0.00007 0.00000 -0.00077 -0.00077 1.92769 A58 2.10588 -0.00006 0.00000 -0.00017 -0.00017 2.10571 A59 2.24883 0.00012 0.00000 0.00093 0.00094 2.24977 A60 2.07020 -0.00013 0.00000 -0.00052 -0.00052 2.06968 A61 2.08652 -0.00024 0.00000 -0.00094 -0.00094 2.08558 A62 2.12646 0.00037 0.00000 0.00146 0.00146 2.12792 A63 2.12836 -0.00067 0.00000 -0.00271 -0.00271 2.12566 A64 2.08484 0.00061 0.00000 0.00240 0.00240 2.08724 A65 2.06998 0.00006 0.00000 0.00031 0.00031 2.07028 A66 2.00683 -0.00103 0.00000 -0.00432 -0.00432 2.00250 A67 2.12226 0.00043 0.00000 0.00160 0.00160 2.12386 A68 2.15409 0.00060 0.00000 0.00272 0.00272 2.15681 A69 2.11130 -0.00008 0.00000 -0.00028 -0.00028 2.11102 A70 2.09860 0.00016 0.00000 0.00090 0.00090 2.09950 A71 2.07326 -0.00008 0.00000 -0.00062 -0.00062 2.07264 A72 2.10886 0.00018 0.00000 0.00086 0.00086 2.10972 A73 2.07053 0.00036 0.00000 0.00238 0.00238 2.07291 A74 2.10380 -0.00054 0.00000 -0.00324 -0.00324 2.10056 A75 2.09464 -0.00029 0.00000 -0.00122 -0.00122 2.09342 A76 2.10087 -0.00016 0.00000 -0.00131 -0.00131 2.09956 A77 2.08767 0.00045 0.00000 0.00253 0.00253 2.09020 A78 2.09664 -0.00050 0.00000 -0.00224 -0.00224 2.09440 A79 2.09945 0.00003 0.00000 -0.00029 -0.00029 2.09917 A80 2.08709 0.00048 0.00000 0.00253 0.00253 2.08962 A81 2.08494 0.00063 0.00000 0.00258 0.00258 2.08752 A82 2.09717 -0.00021 0.00000 -0.00088 -0.00088 2.09629 A83 2.10107 -0.00042 0.00000 -0.00170 -0.00170 2.09937 A84 3.14026 0.00000 0.00000 0.00014 0.00014 3.14040 A85 3.14118 -0.00001 0.00000 -0.00048 -0.00048 3.14070 D1 0.00610 -0.00001 0.00000 0.00003 0.00003 0.00613 D2 3.11992 -0.00006 0.00000 -0.00531 -0.00530 3.11462 D3 -0.00433 0.00003 0.00000 0.00119 0.00119 -0.00314 D4 3.13310 0.00001 0.00000 0.00042 0.00042 3.13351 D5 -2.77069 -0.00029 0.00000 -0.01698 -0.01698 -2.78767 D6 -0.69324 -0.00028 0.00000 -0.01537 -0.01537 -0.70861 D7 1.43453 -0.00020 0.00000 -0.01641 -0.01641 1.41812 D8 3.11496 -0.00002 0.00000 -0.00032 -0.00033 3.11463 D9 0.00109 -0.00006 0.00000 -0.00308 -0.00308 -0.00199 D10 -1.00430 -0.00003 0.00000 -0.00083 -0.00083 -1.00512 D11 1.08060 0.00006 0.00000 -0.00122 -0.00122 1.07938 D12 -3.14131 -0.00012 0.00000 -0.00336 -0.00336 3.13851 D13 2.10280 0.00003 0.00000 0.00262 0.00262 2.10543 D14 -2.09549 0.00012 0.00000 0.00223 0.00223 -2.09326 D15 -0.03420 -0.00006 0.00000 0.00008 0.00008 -0.03412 D16 -0.00600 0.00006 0.00000 0.00309 0.00309 -0.00291 D17 3.14105 0.00007 0.00000 0.00323 0.00323 -3.13891 D18 -3.11606 0.00001 0.00000 -0.00004 -0.00005 -3.11611 D19 0.03099 0.00002 0.00000 0.00009 0.00009 0.03108 D20 -0.00607 -0.00001 0.00000 -0.00125 -0.00125 -0.00732 D21 -3.11826 0.00006 0.00000 0.00444 0.00444 -3.11382 D22 0.00267 0.00003 0.00000 0.00225 0.00225 0.00491 D23 -3.13360 0.00001 0.00000 0.00050 0.00049 -3.13311 D24 0.00415 0.00004 0.00000 0.00220 0.00220 0.00635 D25 3.14048 0.00004 0.00000 0.00168 0.00168 -3.14102 D26 0.00792 -0.00003 0.00000 -0.00160 -0.00160 0.00631 D27 -3.13938 -0.00004 0.00000 -0.00175 -0.00175 -3.14114 D28 -0.00763 -0.00001 0.00000 -0.00044 -0.00044 -0.00807 D29 3.13933 -0.00000 0.00000 0.00009 0.00009 3.13942 D30 -0.89329 -0.00013 0.00000 -0.03047 -0.03047 -0.92376 D31 1.27412 0.00003 0.00000 -0.02449 -0.02449 1.24963 D32 -2.96063 0.00004 0.00000 -0.02576 -0.02576 -2.98639 D33 -2.96082 -0.00014 0.00000 -0.03171 -0.03172 -2.99254 D34 -0.79341 0.00002 0.00000 -0.02573 -0.02573 -0.81914 D35 1.25503 0.00003 0.00000 -0.02701 -0.02701 1.22802 D36 1.20062 -0.00027 0.00000 -0.03190 -0.03190 1.16872 D37 -2.91515 -0.00011 0.00000 -0.02592 -0.02592 -2.94107 D38 -0.86671 -0.00010 0.00000 -0.02720 -0.02720 -0.89390 D39 1.16368 -0.00037 0.00000 -0.03778 -0.03778 1.12590 D40 -0.92181 -0.00015 0.00000 -0.03441 -0.03441 -0.95622 D41 -3.02090 -0.00024 0.00000 -0.03519 -0.03519 -3.05609 D42 -3.07293 -0.00006 0.00000 -0.03412 -0.03413 -3.10706 D43 1.12476 0.00016 0.00000 -0.03076 -0.03076 1.09400 D44 -0.97433 0.00007 0.00000 -0.03154 -0.03154 -1.00586 D45 -0.96509 -0.00017 0.00000 -0.03495 -0.03495 -1.00004 D46 -3.05058 0.00005 0.00000 -0.03158 -0.03158 -3.08216 D47 1.13351 -0.00004 0.00000 -0.03236 -0.03236 1.10116 D48 -3.08044 -0.00005 0.00000 -0.06533 -0.06533 3.13742 D49 0.07059 -0.00004 0.00000 -0.06434 -0.06434 0.00626 D50 1.14713 -0.00027 0.00000 -0.06733 -0.06733 1.07981 D51 -1.98502 -0.00026 0.00000 -0.06634 -0.06634 -2.05136 D52 -0.96807 -0.00019 0.00000 -0.06715 -0.06715 -1.03522 D53 2.18296 -0.00018 0.00000 -0.06616 -0.06616 2.11680 D54 1.12279 0.00015 0.00000 0.00743 0.00743 1.13022 D55 -0.97986 0.00009 0.00000 0.00622 0.00622 -0.97364 D56 -3.07008 0.00019 0.00000 0.00808 0.00808 -3.06200 D57 -1.07757 -0.00012 0.00000 0.00073 0.00073 -1.07684 D58 3.10296 -0.00019 0.00000 -0.00047 -0.00047 3.10248 D59 1.01274 -0.00009 0.00000 0.00138 0.00138 1.01412 D60 -3.12317 0.00003 0.00000 0.00400 0.00400 -3.11917 D61 1.05736 -0.00004 0.00000 0.00280 0.00280 1.06016 D62 -1.03285 0.00007 0.00000 0.00465 0.00465 -1.02820 D63 1.96571 -0.00007 0.00000 0.00133 0.00133 1.96705 D64 -1.20730 -0.00014 0.00000 -0.00475 -0.00475 -1.21205 D65 -2.13671 0.00022 0.00000 0.00777 0.00777 -2.12894 D66 0.97346 0.00015 0.00000 0.00168 0.00168 0.97514 D67 -0.07181 -0.00003 0.00000 0.00288 0.00288 -0.06893 D68 3.03836 -0.00010 0.00000 -0.00320 -0.00320 3.03516 D69 0.00419 -0.00010 0.00000 -0.00430 -0.00430 -0.00011 D70 -3.13735 -0.00001 0.00000 -0.00026 -0.00026 -3.13761 D71 3.13674 -0.00011 0.00000 -0.00524 -0.00524 3.13150 D72 -0.00480 -0.00002 0.00000 -0.00120 -0.00120 -0.00600 D73 3.13683 0.00001 0.00000 0.00061 0.00061 3.13744 D74 0.00360 -0.00004 0.00000 -0.00230 -0.00230 0.00130 D75 0.00404 0.00003 0.00000 0.00154 0.00154 0.00558 D76 -3.12918 -0.00003 0.00000 -0.00137 -0.00138 -3.13056 D77 -3.13952 0.00009 0.00000 0.00422 0.00422 -3.13530 D78 0.00239 0.00008 0.00000 0.00346 0.00346 0.00585 D79 0.00202 0.00000 0.00000 0.00027 0.00027 0.00229 D80 -3.13925 -0.00001 0.00000 -0.00049 -0.00049 -3.13975 D81 -0.00065 -0.00002 0.00000 -0.00095 -0.00095 -0.00159 D82 3.14141 -0.00002 0.00000 -0.00090 -0.00090 3.14051 D83 3.13237 0.00005 0.00000 0.00206 0.00205 3.13442 D84 -0.00876 0.00005 0.00000 0.00210 0.00210 -0.00666 D85 0.00202 -0.00004 0.00000 -0.00217 -0.00218 -0.00015 D86 -3.13497 -0.00002 0.00000 -0.00131 -0.00131 -3.13628 D87 3.13779 -0.00001 0.00000 -0.00024 -0.00024 3.13755 D88 0.00080 0.00001 0.00000 0.00062 0.00062 0.00142 D89 -3.04586 -0.00000 0.00000 -0.00039 -0.00039 -3.04625 D90 0.09698 -0.00000 0.00000 -0.00040 -0.00040 0.09658 D91 0.10179 -0.00003 0.00000 -0.00239 -0.00240 0.09939 D92 -3.03856 -0.00003 0.00000 -0.00240 -0.00240 -3.04097 D93 3.14133 0.00001 0.00000 0.00036 0.00036 -3.14150 D94 0.00175 0.00001 0.00000 0.00041 0.00041 0.00215 D95 -0.00058 0.00002 0.00000 0.00112 0.00112 0.00054 D96 -3.14017 0.00002 0.00000 0.00117 0.00117 -3.13900 D97 3.14122 -0.00000 0.00000 -0.00003 -0.00003 3.14119 D98 -0.00240 -0.00000 0.00000 -0.00008 -0.00008 -0.00248 D99 -0.00083 -0.00000 0.00000 -0.00007 -0.00008 -0.00090 D100 3.13874 -0.00000 0.00000 -0.00013 -0.00013 3.13861 D101 -3.13562 -0.00000 0.00000 -0.00023 -0.00023 -3.13585 D102 0.01399 -0.00002 0.00000 -0.00095 -0.00095 0.01303 D103 0.00474 -0.00000 0.00000 -0.00022 -0.00022 0.00452 D104 -3.12884 -0.00002 0.00000 -0.00094 -0.00094 -3.12978 D105 3.13630 0.00001 0.00000 0.00041 0.00041 3.13670 D106 -0.00342 0.00001 0.00000 0.00054 0.00054 -0.00288 D107 -0.00409 0.00001 0.00000 0.00040 0.00040 -0.00369 D108 3.13937 0.00001 0.00000 0.00053 0.00053 3.13990 D109 -0.00219 -0.00000 0.00000 -0.00010 -0.00010 -0.00229 D110 -3.14010 -0.00001 0.00000 -0.00035 -0.00035 -3.14045 D111 3.13151 0.00001 0.00000 0.00062 0.00062 3.13212 D112 -0.00641 0.00001 0.00000 0.00037 0.00037 -0.00604 D113 0.00091 -0.00001 0.00000 -0.00026 -0.00026 0.00065 D114 -3.13978 0.00000 0.00000 0.00006 0.00006 -3.13972 D115 3.14059 -0.00001 0.00000 -0.00038 -0.00038 3.14021 D116 -0.00010 -0.00000 0.00000 -0.00007 -0.00007 -0.00017 D117 -0.00109 0.00000 0.00000 0.00025 0.00025 -0.00084 D118 -3.14112 -0.00000 0.00000 -0.00018 -0.00018 -3.14130 D119 3.13686 0.00001 0.00000 0.00048 0.00048 3.13734 D120 -0.00317 0.00000 0.00000 0.00006 0.00006 -0.00312 D121 0.00172 -0.00000 0.00000 -0.00007 -0.00007 0.00165 D122 -3.14144 0.00001 0.00000 0.00036 0.00036 -3.14108 D123 -3.14077 -0.00001 0.00000 -0.00039 -0.00039 -3.14115 D124 -0.00074 0.00000 0.00000 0.00004 0.00004 -0.00070 Item Value Threshold Converged? Maximum Force 0.001838 0.000002 NO RMS Force 0.000318 0.000001 NO Maximum Displacement 0.341987 0.000006 NO RMS Displacement 0.054763 0.000004 NO Predicted change in Energy=-1.122609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759527 -1.782986 2.593292 2 9 0 -3.563149 -1.226357 1.731441 3 9 0 -7.044643 -1.152418 -1.420711 4 8 0 -0.885794 0.260189 -1.272657 5 7 0 -2.092984 2.074754 0.694654 6 7 0 1.541037 -1.027104 0.258256 7 7 0 -1.726207 2.772459 -0.416691 8 7 0 -3.402562 3.839756 0.663833 9 7 0 8.634502 1.033422 -1.670608 10 6 0 -1.575428 -0.222390 -0.137337 11 6 0 -0.900864 -1.581971 0.278568 12 6 0 -1.441275 0.812415 1.016558 13 6 0 -3.060162 -0.474008 -0.471888 14 6 0 -0.826577 -2.557888 -0.910282 15 6 0 0.472010 -1.408294 0.888135 16 6 0 -3.980860 -0.958513 0.461585 17 6 0 -3.555335 -0.232657 -1.759765 18 6 0 2.657702 -0.994853 1.076383 19 6 0 -5.318209 -1.195072 0.177708 20 6 0 -4.890252 -0.454184 -2.096423 21 6 0 -3.093354 2.729130 1.319034 22 6 0 2.421897 -1.373289 2.376617 23 6 0 -5.751274 -0.932080 -1.116703 24 6 0 3.948470 -0.569786 0.504242 25 6 0 -2.544761 3.816908 -0.389595 26 6 0 5.141457 -0.621893 1.247373 27 6 0 3.999306 -0.096289 -0.819266 28 6 0 6.345660 -0.211045 0.693742 29 6 0 5.199356 0.316295 -1.382904 30 6 0 6.384303 0.263241 -0.629630 31 6 0 7.625340 0.687849 -1.204691 32 1 0 -1.543825 -2.015123 1.050021 33 1 0 -0.380131 1.009005 1.182308 34 1 0 -1.886868 0.438938 1.937472 35 1 0 -0.171741 -2.158483 -1.685266 36 1 0 -1.818839 -2.724129 -1.336654 37 1 0 -0.429615 -3.520928 -0.578169 38 1 0 -1.062332 1.219591 -1.341770 39 1 0 -2.861456 0.133370 -2.506645 40 1 0 -5.992395 -1.569869 0.937917 41 1 0 -5.262806 -0.262971 -3.096174 42 1 0 -3.550694 2.368765 2.229683 43 1 0 3.114828 -1.428984 3.203012 44 1 0 -2.513343 4.582999 -1.151801 45 1 0 5.135347 -0.992695 2.266785 46 1 0 3.082159 -0.056614 -1.394382 47 1 0 7.259443 -0.256781 1.276101 48 1 0 5.226990 0.681384 -2.403929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442764 0.000000 3 F 8.798574 4.697055 0.000000 4 O 4.671959 4.289831 6.320506 0.000000 5 N 5.159825 3.759475 6.277606 2.936029 0.000000 6 N 2.575753 5.316267 8.749202 3.144889 4.797715 7 N 5.999245 4.896872 6.685693 2.783967 1.362499 8 N 7.256791 5.179872 6.521647 4.785124 2.197994 9 N 9.387663 12.863251 15.832749 9.559932 11.034391 10 C 3.917117 2.907115 5.694235 1.413304 2.497387 11 C 2.855739 3.053697 6.388904 2.408335 3.868580 12 C 3.750430 3.028201 6.418612 2.419507 1.456656 13 C 5.069395 2.381950 4.151698 2.430668 2.965205 14 C 3.923166 4.029951 6.395329 2.841897 5.063692 15 C 1.769355 4.126352 7.867422 3.049015 4.329925 16 C 5.262623 1.363363 3.601028 3.751301 3.580378 17 C 6.322234 3.629879 3.624388 2.758010 3.672437 18 C 2.554454 6.259528 10.019771 4.432774 5.668970 19 C 6.566548 2.344205 2.353155 4.885452 4.621804 20 C 7.461845 4.124317 2.363371 4.150252 4.691518 21 C 6.068576 4.004580 6.179426 4.205455 1.348628 22 C 1.725768 6.021513 10.202150 5.189053 5.924706 23 C 7.541792 3.603667 1.346764 5.011858 5.070025 24 C 4.000667 7.639472 11.175574 5.216928 6.597652 25 C 7.153652 5.565108 6.782797 4.022713 2.101142 26 C 4.728736 8.738986 12.486039 6.592145 7.740448 27 C 4.998666 8.060638 11.110623 4.919029 6.642392 28 C 6.106076 10.014598 13.588867 7.508842 8.742745 29 C 6.318956 9.426581 12.331832 6.086408 7.783743 30 C 6.797968 10.331765 13.526511 7.298480 8.769247 31 C 8.226122 11.724647 14.786536 8.522143 9.998841 32 H 2.782266 2.272477 6.091615 3.317360 4.141854 33 H 3.329400 3.928104 7.474168 2.615965 2.075450 34 H 3.517165 2.371830 6.357079 3.367347 2.064698 35 H 4.394805 4.903508 6.951183 2.555404 5.222594 36 H 4.793558 3.833946 5.457688 3.127430 5.218299 37 H 3.806923 4.518671 7.076603 3.871338 5.974825 38 H 5.274405 4.656326 6.435892 0.977954 2.437329 39 H 6.541658 4.505841 4.509053 2.332820 3.822020 40 H 6.955152 2.578549 2.616222 5.857740 5.343020 41 H 8.423120 5.207956 2.602544 4.770444 5.466544 42 H 5.995602 3.629504 6.158879 4.879976 2.137212 43 H 2.458561 6.841196 11.165580 6.236177 6.759390 44 H 8.078561 6.569916 7.314370 4.620628 3.142832 45 H 4.458584 8.718087 12.726952 7.095880 8.008097 46 H 4.927121 7.436343 10.185951 3.982441 5.974020 47 H 6.805380 10.875473 14.583615 8.550340 9.656191 48 H 7.141677 9.899864 12.446788 6.230835 8.069988 6 7 8 9 10 6 N 0.000000 7 N 5.056393 0.000000 8 N 6.949100 2.262040 0.000000 9 N 7.634365 10.580210 12.578396 0.000000 10 C 3.242902 3.011626 4.525629 10.400512 0.000000 11 C 2.504230 4.486160 5.983481 10.077835 1.573682 12 C 3.585113 2.444822 3.624342 10.430292 1.555728 13 C 4.691487 3.510275 4.473887 11.852191 1.542618 14 C 3.051946 5.428219 7.074135 10.148281 2.571532 15 C 1.298026 4.900349 6.527224 8.895809 2.578753 16 C 5.526065 4.446906 4.837222 12.948413 2.585863 17 C 5.538642 3.765671 4.741489 12.255734 2.559767 18 C 1.384671 5.969971 7.763404 6.883458 4.470929 19 C 6.861774 5.384894 5.408837 14.249933 3.879919 20 C 6.872716 4.821193 5.316968 13.612981 3.857435 21 C 6.059053 2.209911 1.326043 12.221129 3.624442 22 C 2.320175 6.495887 8.002112 7.795431 4.860364 23 C 7.421411 5.514961 5.608670 14.529988 4.347472 24 C 2.462800 6.649863 8.573635 5.409172 5.571872 25 C 6.370079 1.327268 1.358696 11.591579 4.161630 26 C 3.755739 7.839358 9.656454 4.843143 6.869758 27 C 2.840872 6.416640 8.513500 4.846243 5.617703 28 C 4.892852 8.676945 10.556406 3.518188 7.964575 29 C 4.228644 7.411460 9.518241 3.520975 6.909365 30 C 5.090241 8.492460 10.499868 2.596191 7.989712 31 C 6.488453 9.613426 11.620694 1.164005 9.307089 32 H 3.334583 5.010533 6.154970 10.967853 2.150514 33 H 2.947965 2.734682 4.173375 9.455333 2.164840 34 H 4.088958 3.318616 3.935105 11.138711 2.199814 35 H 2.826819 5.323517 7.206618 9.366877 2.848662 36 H 4.088080 5.573813 7.042351 11.113193 2.785015 37 H 3.286675 6.427592 8.034965 10.202634 3.519599 38 H 3.792789 1.925591 4.045292 9.704194 1.947623 39 H 5.326661 3.552674 4.907344 11.561406 2.719201 40 H 7.583477 6.236276 6.003865 15.084019 4.741463 41 H 7.624197 5.375965 5.867753 14.030254 4.727908 42 H 6.429943 3.239601 2.153519 12.863685 4.027225 43 H 3.363022 7.361385 8.756908 7.764175 5.883223 44 H 7.063959 2.106663 2.153984 11.710811 5.000058 45 H 4.117577 8.273956 9.940721 5.643784 7.169915 46 H 2.459293 5.663914 7.840253 5.665067 4.827086 47 H 5.859144 9.632431 11.438306 3.498358 8.947286 48 H 4.857202 7.527858 9.687912 3.503260 7.226834 11 12 13 14 15 11 C 0.000000 12 C 2.563154 0.000000 13 C 2.540341 2.547774 0.000000 14 C 1.539902 3.930587 3.086040 0.000000 15 C 1.512124 2.934059 3.898563 2.498440 0.000000 16 C 3.147789 3.145421 1.397785 3.793353 4.495810 17 C 3.608555 3.642718 1.400740 3.684350 4.961150 18 C 3.693860 4.480113 5.946628 4.304663 2.232402 19 C 4.435403 4.445704 2.457780 4.818272 5.837534 20 C 4.777835 4.815637 2.447189 4.727151 6.210617 21 C 4.947239 2.548461 3.669959 6.169334 5.478665 22 C 3.935237 4.642323 6.243048 4.770699 2.453337 23 C 5.088774 5.115678 2.804943 5.190232 6.555565 24 C 4.958980 5.587692 7.076929 5.362323 3.596699 25 C 5.683021 3.495986 4.322542 6.622786 6.167353 26 C 6.194350 6.741134 8.381186 6.634832 4.748812 27 C 5.236807 5.813425 7.078094 5.418201 4.132601 28 C 7.386739 7.860536 9.481420 7.715021 5.997579 29 C 6.601257 7.078244 8.347105 6.692994 5.520836 30 C 7.569893 8.015684 9.474509 7.748182 6.328731 31 C 8.946970 9.335575 10.773432 9.058497 7.742342 32 H 1.093691 2.829595 2.643959 2.156810 2.111407 33 H 2.793039 1.091855 3.481129 4.159444 2.579926 34 H 2.794322 1.089092 2.831096 4.267890 3.174536 35 H 2.172701 4.211627 3.557065 1.090383 2.756736 36 H 2.180860 4.264658 2.711410 1.092709 3.453853 37 H 2.171550 4.726994 4.026759 1.093309 2.725105 38 H 3.240419 2.423035 2.759764 3.809345 3.772594 39 H 3.813624 3.858882 2.132751 3.732556 5.001326 40 H 5.134061 5.137524 3.433141 5.574738 6.466616 41 H 5.670554 5.716215 3.432645 5.452054 7.076341 42 H 5.141669 2.888519 3.952274 6.446092 5.678739 43 H 4.970066 5.528339 7.248957 5.807607 3.513342 44 H 6.530919 4.479778 5.131726 7.341374 6.997804 45 H 6.382483 6.933502 8.656543 6.934560 4.880585 46 H 4.581479 5.198971 6.225216 4.665720 3.721532 47 H 8.327172 8.770008 10.468853 8.686719 6.895342 48 H 7.061809 7.495509 8.587467 7.026346 6.149331 16 17 18 19 20 16 C 0.000000 17 C 2.375359 0.000000 18 C 6.667069 6.872154 0.000000 19 C 1.387460 2.790657 8.028876 0.000000 20 C 2.761294 1.394423 8.205524 2.429761 0.000000 21 C 3.888649 4.297047 6.855769 4.653167 5.002766 22 C 6.695871 7.357852 1.374564 8.048366 8.620925 23 C 2.371931 2.392670 8.690480 1.390040 1.389099 24 C 7.938968 7.845156 1.474486 9.293489 9.214110 25 C 5.058807 4.392903 7.236557 5.756195 5.163023 26 C 9.162284 9.210243 2.517415 10.529830 10.575646 27 C 8.128164 7.614179 2.490141 9.434901 8.987961 28 C 10.356139 10.200483 3.789697 11.716673 11.579717 29 C 9.450061 8.779977 3.771897 10.739596 10.144108 30 C 10.493809 10.015963 4.287287 11.820628 11.392179 31 C 11.840222 11.232227 5.719459 13.152637 12.599184 32 H 2.720629 3.888219 4.323711 3.959720 4.851310 33 H 4.166032 4.503270 3.640755 5.500163 5.764737 34 H 2.918204 4.111494 4.842556 4.188181 5.107866 35 H 4.534125 3.893977 4.121467 5.557424 5.033689 36 H 3.320452 3.066246 5.371459 4.108149 3.894030 37 H 4.500934 4.688179 4.318579 5.466196 5.622037 38 H 4.063746 2.915271 4.958818 5.123661 4.245467 39 H 3.354945 1.083177 6.676233 3.873776 2.151630 40 H 2.155672 3.873614 8.670294 1.083013 3.415654 41 H 3.845102 2.168494 8.982223 3.404436 1.083910 42 H 3.792359 4.762679 7.154593 4.476119 5.336539 43 H 7.621389 8.399490 2.218104 8.962326 9.649640 44 H 5.955247 4.964465 7.925714 6.559037 5.649355 45 H 9.293286 9.608263 2.748779 10.662177 10.947155 46 H 7.358280 6.649874 2.676777 8.621701 8.013130 47 H 11.291602 11.232830 4.664832 12.660338 12.610629 48 H 9.781867 8.853228 4.639351 11.017583 10.185413 21 22 23 24 25 21 C 0.000000 22 C 6.954589 0.000000 23 C 5.138269 8.899364 0.000000 24 C 7.818825 2.545943 9.840923 0.000000 25 C 2.098482 7.697906 5.776097 7.886956 0.000000 26 C 8.890816 3.039045 11.150636 1.406477 9.025551 27 C 7.928502 3.785844 9.790854 1.406577 7.636919 28 C 9.906089 4.424793 12.252894 2.431280 9.820265 29 C 9.049381 4.970208 11.024773 2.431292 8.556420 30 C 9.985183 5.236068 12.204026 2.812984 9.613238 31 C 11.199393 6.644537 13.474632 4.245170 10.671755 32 H 4.998133 4.230693 4.854925 5.705452 6.089905 33 H 3.215448 3.866918 6.156496 4.657160 3.878250 34 H 2.661401 4.694941 5.112858 6.092852 4.154365 35 H 6.438198 4.882866 5.740951 4.928899 6.558603 36 H 6.197991 5.796292 4.327108 6.425881 6.648988 37 H 7.053943 4.634030 5.942408 5.389664 7.638929 38 H 3.672007 5.717454 5.163964 5.631853 3.138517 39 H 4.628991 7.350516 3.379078 7.478968 4.260358 40 H 5.199142 8.538666 2.164804 10.000452 6.531908 41 H 5.757885 9.499416 2.145836 9.894682 5.599888 42 H 1.080881 7.049567 5.190032 8.237092 3.157473 43 H 7.705895 1.079901 9.874950 2.952378 8.512177 44 H 3.142971 8.501981 6.395430 8.429039 1.081130 45 H 9.080845 2.742212 11.400447 2.166584 9.443130 46 H 7.297942 4.048458 8.881053 2.149097 6.904781 47 H 10.774874 5.085231 13.246143 3.414129 10.746716 48 H 9.342475 5.911332 11.170609 3.414308 8.619116 26 27 28 29 30 26 C 0.000000 27 C 2.419043 0.000000 28 C 1.387590 2.794233 0.000000 29 C 2.793189 1.388537 2.429930 0.000000 30 C 2.418939 2.419387 1.406326 1.405110 0.000000 31 C 3.727963 3.729819 2.459601 2.460733 1.432187 32 H 6.831767 6.156497 8.100963 7.538245 8.418277 33 H 5.757777 4.940388 6.852990 6.179874 7.042503 34 H 7.141355 6.521742 8.351279 7.826527 8.662167 35 H 6.260316 4.732888 7.206158 5.921540 7.068297 36 H 7.716367 6.405002 8.780498 7.648620 8.758756 37 H 6.540172 5.603715 7.647054 6.859825 7.794360 38 H 6.970059 5.255923 7.814625 6.326640 7.541493 39 H 8.871849 7.068949 9.753568 8.140820 9.435259 40 H 11.178421 10.251498 12.415056 11.584435 12.609526 41 H 11.280245 9.539329 12.211578 10.617329 11.917041 42 H 9.244591 8.507354 10.341777 9.686423 10.550500 43 H 2.929701 4.328637 4.268265 5.331218 5.314342 44 H 9.562578 8.026264 10.240645 8.817250 9.904598 45 H 1.084773 3.408496 2.133143 3.877858 3.395068 46 H 3.396928 1.083278 3.877441 2.149818 3.404601 47 H 2.149417 3.878765 1.084543 3.412137 2.160579 48 H 3.877867 2.150149 3.412245 1.084687 2.159249 31 32 33 34 35 31 C 0.000000 32 H 9.821577 0.000000 33 H 8.359932 3.242998 0.000000 34 H 10.020840 2.632045 1.779187 0.000000 35 H 8.314266 3.063489 4.277778 4.776242 0.000000 36 H 10.042486 2.504904 4.727721 4.552968 1.776068 37 H 9.109809 2.481918 4.860249 4.912491 1.774379 38 H 8.705009 4.051651 2.623112 3.470261 3.510345 39 H 10.581844 4.359133 4.531235 4.559975 3.627922 40 H 13.968921 4.472202 6.181248 4.678650 6.411519 41 H 13.060860 5.838817 6.615425 6.101412 5.612715 42 H 11.812033 4.963627 3.605331 2.564749 6.873145 43 H 6.652333 5.165461 4.716119 5.487047 5.935400 44 H 10.861302 7.023047 4.772011 5.206662 7.156484 45 H 4.590799 6.865655 5.966858 7.174226 6.718851 46 H 4.607678 5.586644 4.445484 6.003171 3.884627 47 H 2.679652 8.980000 7.744294 9.196545 8.222448 48 H 2.681473 8.065039 6.663950 8.337476 6.142281 36 37 38 39 40 36 H 0.000000 37 H 1.772043 0.000000 38 H 4.015626 4.843133 0.000000 39 H 3.259022 4.794451 2.402844 0.000000 40 H 4.891274 6.086844 6.106028 4.956693 0.000000 41 H 4.584115 6.349360 4.787473 2.504218 4.302810 42 H 6.454118 7.232817 4.501980 5.282503 4.810759 43 H 6.828401 5.588975 6.717043 8.411725 9.385735 44 H 7.342385 8.387169 3.667974 4.664331 7.370787 45 H 8.021431 6.741997 7.505139 9.380966 11.221661 46 H 5.580211 5.000023 4.336851 6.049776 9.490896 47 H 9.763683 8.556552 8.847873 10.811752 13.321028 48 H 7.898120 7.279423 6.401048 8.107640 11.921018 41 42 43 44 45 41 H 0.000000 42 H 6.182403 0.000000 43 H 10.546283 7.733010 0.000000 44 H 5.901149 4.172932 9.315828 0.000000 45 H 11.722432 9.313866 2.269221 10.063675 0.000000 46 H 8.519221 7.937950 4.797969 7.272861 4.300695 47 H 13.263617 11.165208 4.718567 11.172534 2.456584 48 H 10.554943 10.068036 6.352375 8.758035 4.962510 46 47 48 46 H 0.000000 47 H 4.961980 0.000000 48 H 2.482765 4.307394 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2668443 0.0625520 0.0590678 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.1842327378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.88D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.007246 -0.009283 -0.007139 Rot= 1.000000 0.000553 0.000131 -0.000567 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1632 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 107. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1632 728. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43476618 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038748 -0.000002947 -0.000123834 2 9 -0.000371786 0.000951666 0.000057096 3 9 -0.000446338 -0.000085125 -0.000105336 4 8 0.000123180 -0.001463271 0.000097145 5 7 -0.000368129 0.000296316 0.000146540 6 7 0.000453677 0.000267559 -0.000220637 7 7 -0.000290515 0.000166731 -0.000292822 8 7 -0.000465577 0.000837905 0.000064526 9 7 0.000070980 0.000013527 -0.000041660 10 6 0.000107040 -0.000758977 -0.000396704 11 6 -0.000026159 0.000179475 0.000292767 12 6 0.000367697 -0.000425962 -0.000481933 13 6 -0.000039090 0.000039632 -0.000113545 14 6 0.000108488 0.000276294 0.000035839 15 6 -0.000172022 -0.000003196 0.000092138 16 6 0.000078939 -0.000026103 0.000448144 17 6 0.000113612 0.000364110 0.000430094 18 6 -0.000145006 -0.000137798 -0.000257651 19 6 -0.000252042 -0.000021525 -0.000105817 20 6 -0.000312585 0.000038541 -0.000072866 21 6 0.000427819 -0.000094225 -0.000749297 22 6 -0.000118679 0.000001466 0.000139528 23 6 0.000707211 0.000149191 0.000179399 24 6 -0.000186161 0.000039935 -0.000157566 25 6 -0.000314024 -0.000522535 0.001007582 26 6 -0.000040416 -0.000009708 0.000023724 27 6 -0.000091366 -0.000186212 0.000420167 28 6 0.000127525 0.000064966 -0.000123111 29 6 0.000153916 0.000075547 -0.000124825 30 6 -0.000037728 -0.000048353 0.000110303 31 6 -0.000027089 0.000012624 0.000013948 32 1 0.000587028 0.000011135 -0.000466826 33 1 -0.000001602 0.000017013 0.000244154 34 1 -0.000454302 -0.000310142 0.000307850 35 1 0.000036774 -0.000032894 -0.000191428 36 1 0.000051450 -0.000008893 -0.000028328 37 1 0.000056229 -0.000003966 -0.000019387 38 1 0.000831586 0.000701599 0.000192945 39 1 -0.000199295 -0.000399998 -0.000232620 40 1 0.000033083 -0.000040001 -0.000014442 41 1 0.000062064 0.000002547 0.000025864 42 1 -0.000005963 0.000115932 -0.000040229 43 1 -0.000087685 0.000012562 0.000016309 44 1 -0.000023896 -0.000069339 0.000075570 45 1 0.000021263 0.000020389 -0.000046402 46 1 -0.000040645 0.000019258 -0.000052036 47 1 -0.000028824 -0.000000407 -0.000020398 48 1 -0.000011386 -0.000024342 0.000058068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463271 RMS 0.000303120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001884919 RMS 0.000386454 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= 1.41D-04 DEPred=-1.12D-04 R=-1.26D+00 Trust test=-1.26D+00 RLast= 2.12D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00693 Eigenvalues --- 0.00953 0.01105 0.01142 0.01329 0.01567 Eigenvalues --- 0.01575 0.01654 0.01655 0.01676 0.01734 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02170 0.02176 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02304 0.02418 Eigenvalues --- 0.02449 0.02476 0.02504 0.03620 0.04561 Eigenvalues --- 0.04789 0.04988 0.05407 0.05519 0.05607 Eigenvalues --- 0.05732 0.06346 0.06894 0.09308 0.12702 Eigenvalues --- 0.14913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16932 Eigenvalues --- 0.16964 0.18272 0.18579 0.21498 0.22044 Eigenvalues --- 0.22363 0.22668 0.23228 0.23566 0.23680 Eigenvalues --- 0.23916 0.24036 0.24565 0.24653 0.24989 Eigenvalues --- 0.24997 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25718 0.26397 0.27196 0.28206 Eigenvalues --- 0.28338 0.28547 0.31182 0.32084 0.34303 Eigenvalues --- 0.34418 0.34490 0.34577 0.34774 0.34962 Eigenvalues --- 0.35234 0.35365 0.35427 0.35439 0.35533 Eigenvalues --- 0.35549 0.35602 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37528 0.40485 0.41089 0.41842 Eigenvalues --- 0.42293 0.42587 0.43113 0.44538 0.44735 Eigenvalues --- 0.46036 0.46106 0.46466 0.46676 0.46712 Eigenvalues --- 0.47091 0.47557 0.47625 0.48109 0.50218 Eigenvalues --- 0.51806 0.51941 0.53608 0.54827 0.56621 Eigenvalues --- 0.59917 0.64751 1.25238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.54932693D-04. DidBck=T Rises=T En-DIIS coefs: 0.40496 0.59504 Iteration 1 RMS(Cart)= 0.04623168 RMS(Int)= 0.00075080 Iteration 2 RMS(Cart)= 0.00127476 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34360 -0.00016 0.00089 -0.00170 -0.00081 3.34279 R2 3.26123 -0.00017 0.00088 -0.00169 -0.00081 3.26042 R3 2.57638 -0.00025 0.00072 -0.00139 -0.00067 2.57571 R4 2.54501 0.00047 -0.00139 0.00266 0.00127 2.54629 R5 2.67076 -0.00003 -0.00176 0.00306 0.00129 2.67205 R6 1.84807 0.00052 -0.00004 0.00037 0.00033 1.84839 R7 2.57475 -0.00020 -0.00090 0.00147 0.00057 2.57532 R8 2.75268 0.00106 -0.00041 0.00154 0.00113 2.75381 R9 2.54854 0.00010 0.00128 -0.00218 -0.00090 2.54764 R10 2.45291 0.00031 -0.00108 0.00202 0.00094 2.45385 R11 2.61665 -0.00023 -0.00105 0.00169 0.00064 2.61729 R12 2.50817 0.00024 0.00049 -0.00073 -0.00024 2.50793 R13 2.50586 -0.00005 -0.00186 0.00321 0.00135 2.50721 R14 2.56756 -0.00047 -0.00092 0.00134 0.00041 2.56798 R15 2.19965 0.00008 -0.00030 0.00055 0.00024 2.19990 R16 2.97383 -0.00034 -0.00081 0.00103 0.00022 2.97405 R17 2.93990 0.00011 -0.00048 0.00096 0.00048 2.94038 R18 2.91513 0.00034 -0.00011 0.00053 0.00043 2.91555 R19 2.90999 0.00002 -0.00033 0.00059 0.00026 2.91026 R20 2.85750 -0.00021 -0.00070 0.00103 0.00032 2.85782 R21 2.06678 -0.00068 0.00055 -0.00154 -0.00099 2.06579 R22 2.06331 0.00004 0.00021 -0.00033 -0.00012 2.06319 R23 2.05809 0.00055 0.00048 -0.00037 0.00011 2.05819 R24 2.64143 0.00032 -0.00024 0.00064 0.00039 2.64182 R25 2.64702 0.00001 -0.00039 0.00069 0.00030 2.64732 R26 2.06052 0.00014 -0.00006 0.00022 0.00016 2.06069 R27 2.06492 -0.00003 0.00010 -0.00021 -0.00011 2.06481 R28 2.06605 0.00002 0.00016 -0.00026 -0.00010 2.06595 R29 2.62192 0.00011 0.00001 0.00006 0.00006 2.62199 R30 2.63508 0.00011 -0.00011 0.00026 0.00015 2.63522 R31 2.04691 -0.00010 0.00011 -0.00028 -0.00017 2.04674 R32 2.59755 0.00017 0.00018 -0.00022 -0.00004 2.59751 R33 2.78637 -0.00011 -0.00023 0.00030 0.00007 2.78645 R34 2.62679 -0.00018 0.00004 -0.00018 -0.00014 2.62665 R35 2.04660 -0.00002 -0.00008 0.00013 0.00005 2.04665 R36 2.62502 -0.00017 -0.00000 -0.00011 -0.00011 2.62491 R37 2.04829 -0.00004 -0.00006 0.00008 0.00001 2.04830 R38 2.04257 -0.00007 0.00015 -0.00033 -0.00017 2.04240 R39 2.04072 -0.00004 -0.00012 0.00017 0.00005 2.04077 R40 2.65786 0.00006 -0.00070 0.00126 0.00056 2.65841 R41 2.65805 -0.00029 -0.00087 0.00132 0.00045 2.65850 R42 2.04304 -0.00010 -0.00018 0.00024 0.00005 2.04309 R43 2.62217 0.00013 0.00018 -0.00023 -0.00005 2.62212 R44 2.04992 -0.00005 0.00036 -0.00067 -0.00031 2.04961 R45 2.62395 0.00017 0.00029 -0.00041 -0.00012 2.62384 R46 2.04710 0.00006 0.00038 -0.00061 -0.00023 2.04687 R47 2.65757 -0.00012 -0.00065 0.00106 0.00041 2.65798 R48 2.04949 -0.00003 0.00010 -0.00021 -0.00011 2.04938 R49 2.65527 -0.00003 -0.00042 0.00072 0.00029 2.65557 R50 2.04976 -0.00006 0.00006 -0.00016 -0.00010 2.04966 R51 2.70644 0.00006 0.00072 -0.00121 -0.00049 2.70595 A1 1.55605 -0.00004 -0.00110 0.00185 0.00075 1.55681 A2 1.87933 0.00064 0.00060 0.00013 0.00073 1.88006 A3 2.09854 0.00133 0.00025 0.00112 0.00137 2.09990 A4 1.90588 -0.00044 -0.00055 0.00044 -0.00011 1.90576 A5 2.27844 -0.00089 0.00026 -0.00149 -0.00123 2.27721 A6 1.96525 -0.00021 0.00031 -0.00077 -0.00046 1.96479 A7 1.79291 -0.00022 -0.00159 0.00251 0.00091 1.79382 A8 1.79444 -0.00083 -0.00217 0.00268 0.00051 1.79496 A9 1.87354 -0.00168 -0.00194 0.00013 -0.00182 1.87172 A10 1.90352 0.00116 0.00034 0.00141 0.00176 1.90528 A11 1.92957 0.00067 0.00137 -0.00024 0.00113 1.93070 A12 1.91949 0.00028 -0.00003 -0.00018 -0.00021 1.91929 A13 1.90600 0.00146 0.00061 0.00148 0.00209 1.90809 A14 1.93087 -0.00188 -0.00039 -0.00253 -0.00291 1.92796 A15 1.94354 -0.00015 -0.00141 0.00188 0.00048 1.94402 A16 1.97849 -0.00014 -0.00181 0.00240 0.00060 1.97908 A17 1.85104 0.00028 0.00115 -0.00053 0.00062 1.85165 A18 1.91794 0.00005 -0.00080 0.00081 0.00001 1.91795 A19 1.89856 0.00002 0.00239 -0.00367 -0.00128 1.89728 A20 1.87013 -0.00004 0.00084 -0.00138 -0.00055 1.86959 A21 1.95405 0.00123 0.00048 0.00089 0.00137 1.95542 A22 1.88844 0.00010 0.00194 -0.00105 0.00089 1.88933 A23 1.87653 -0.00084 -0.00096 -0.00135 -0.00230 1.87422 A24 1.89248 -0.00013 -0.00107 0.00323 0.00216 1.89464 A25 1.94313 -0.00053 -0.00093 -0.00057 -0.00150 1.94163 A26 1.90817 0.00018 0.00064 -0.00128 -0.00063 1.90754 A27 2.14799 -0.00028 0.00057 -0.00131 -0.00075 2.14724 A28 2.10777 0.00046 -0.00051 0.00144 0.00092 2.10869 A29 2.02738 -0.00018 -0.00005 -0.00008 -0.00013 2.02725 A30 1.92362 0.00017 -0.00216 0.00405 0.00190 1.92551 A31 1.93248 0.00003 0.00019 -0.00028 -0.00008 1.93240 A32 1.91903 -0.00002 0.00053 -0.00095 -0.00042 1.91861 A33 1.90048 -0.00011 0.00045 -0.00099 -0.00053 1.89995 A34 1.89706 -0.00008 0.00051 -0.00104 -0.00052 1.89653 A35 1.89044 -0.00001 0.00051 -0.00090 -0.00039 1.89005 A36 1.97797 0.00014 0.00062 -0.00089 -0.00028 1.97769 A37 2.10796 -0.00022 0.00029 -0.00077 -0.00048 2.10749 A38 2.19672 0.00008 -0.00081 0.00149 0.00068 2.19741 A39 2.08095 0.00009 -0.00000 0.00011 0.00010 2.08105 A40 2.04024 -0.00012 0.00001 -0.00017 -0.00016 2.04008 A41 2.16199 0.00003 -0.00000 0.00007 0.00007 2.16206 A42 2.13297 0.00007 -0.00012 0.00030 0.00018 2.13315 A43 2.05526 0.00027 -0.00133 0.00282 0.00149 2.05675 A44 2.09494 -0.00034 0.00144 -0.00313 -0.00168 2.09325 A45 1.99779 0.00009 -0.00029 0.00059 0.00031 1.99810 A46 2.07535 -0.00017 -0.00166 0.00270 0.00103 2.07638 A47 2.21004 0.00008 0.00195 -0.00329 -0.00134 2.20870 A48 2.04718 -0.00002 0.00042 -0.00076 -0.00034 2.04684 A49 2.11229 -0.00001 0.00016 -0.00030 -0.00013 2.11215 A50 2.12372 0.00002 -0.00058 0.00106 0.00047 2.12420 A51 2.06891 0.00001 0.00063 -0.00111 -0.00048 2.06843 A52 2.12199 -0.00006 0.00039 -0.00077 -0.00037 2.12162 A53 2.09229 0.00004 -0.00102 0.00187 0.00085 2.09314 A54 1.92901 0.00078 0.00174 -0.00205 -0.00030 1.92871 A55 2.14378 -0.00029 -0.00038 0.00035 -0.00003 2.14375 A56 2.21038 -0.00049 -0.00136 0.00169 0.00033 2.21071 A57 1.92769 0.00003 0.00046 -0.00079 -0.00033 1.92737 A58 2.10571 -0.00009 0.00010 -0.00031 -0.00021 2.10550 A59 2.24977 0.00006 -0.00056 0.00109 0.00054 2.25031 A60 2.06968 -0.00005 0.00031 -0.00058 -0.00027 2.06941 A61 2.08558 -0.00004 0.00056 -0.00100 -0.00044 2.08513 A62 2.12792 0.00009 -0.00087 0.00158 0.00071 2.12864 A63 2.12566 0.00019 0.00161 -0.00258 -0.00097 2.12469 A64 2.08724 -0.00013 -0.00143 0.00234 0.00091 2.08816 A65 2.07028 -0.00006 -0.00018 0.00024 0.00005 2.07034 A66 2.00250 0.00071 0.00257 -0.00359 -0.00101 2.00149 A67 2.12386 -0.00034 -0.00095 0.00125 0.00029 2.12415 A68 2.15681 -0.00037 -0.00162 0.00234 0.00072 2.15753 A69 2.11102 0.00003 0.00016 -0.00024 -0.00008 2.11094 A70 2.09950 0.00001 -0.00053 0.00095 0.00041 2.09991 A71 2.07264 -0.00004 0.00037 -0.00070 -0.00033 2.07231 A72 2.10972 0.00006 -0.00051 0.00096 0.00045 2.11017 A73 2.07291 -0.00000 -0.00142 0.00248 0.00106 2.07397 A74 2.10056 -0.00006 0.00193 -0.00344 -0.00151 2.09904 A75 2.09342 -0.00000 0.00073 -0.00126 -0.00053 2.09289 A76 2.09956 0.00000 0.00078 -0.00135 -0.00058 2.09899 A77 2.09020 0.00000 -0.00150 0.00261 0.00111 2.09131 A78 2.09440 0.00001 0.00134 -0.00232 -0.00098 2.09342 A79 2.09917 -0.00002 0.00017 -0.00032 -0.00015 2.09902 A80 2.08962 0.00001 -0.00151 0.00264 0.00113 2.09075 A81 2.08752 -0.00004 -0.00153 0.00262 0.00109 2.08861 A82 2.09629 0.00004 0.00052 -0.00087 -0.00035 2.09594 A83 2.09937 0.00001 0.00101 -0.00176 -0.00074 2.09863 A84 3.14040 0.00001 -0.00008 0.00032 0.00024 3.14064 A85 3.14070 0.00003 0.00029 -0.00005 0.00024 3.14094 D1 0.00613 0.00002 -0.00002 0.00034 0.00033 0.00645 D2 3.11462 0.00002 0.00316 -0.00493 -0.00177 3.11284 D3 -0.00314 -0.00004 -0.00071 0.00052 -0.00019 -0.00332 D4 3.13351 -0.00002 -0.00025 0.00005 -0.00019 3.13332 D5 -2.78767 0.00090 0.01010 -0.00629 0.00381 -2.78386 D6 -0.70861 0.00092 0.00915 -0.00565 0.00349 -0.70512 D7 1.41812 -0.00023 0.00977 -0.00802 0.00174 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0.00631 0.00008 0.00095 -0.00059 0.00037 0.00668 D27 -3.14114 -0.00004 0.00104 -0.00218 -0.00114 3.14091 D28 -0.00807 -0.00002 0.00026 -0.00072 -0.00046 -0.00853 D29 3.13942 -0.00004 -0.00005 -0.00050 -0.00055 3.13887 D30 -0.92376 0.00013 0.01813 -0.02147 -0.00334 -0.92710 D31 1.24963 -0.00004 0.01457 -0.01705 -0.00248 1.24715 D32 -2.98639 0.00001 0.01533 -0.01776 -0.00243 -2.98882 D33 -2.99254 -0.00044 0.01887 -0.02315 -0.00427 -2.99681 D34 -0.81914 -0.00061 0.01531 -0.01873 -0.00342 -0.82256 D35 1.22802 -0.00056 0.01607 -0.01943 -0.00336 1.22466 D36 1.16872 0.00078 0.01898 -0.02086 -0.00187 1.16685 D37 -2.94107 0.00061 0.01542 -0.01644 -0.00101 -2.94208 D38 -0.89390 0.00066 0.01618 -0.01714 -0.00096 -0.89486 D39 1.12590 0.00132 0.02248 0.00528 0.02776 1.15366 D40 -0.95622 0.00054 0.02047 0.00393 0.02440 -0.93182 D41 -3.05609 0.00073 0.02094 0.00377 0.02471 -3.03138 D42 -3.10706 0.00014 0.02031 0.00616 0.02647 -3.08059 D43 1.09400 -0.00065 0.01830 0.00482 0.02312 1.11712 D44 -1.00586 -0.00045 0.01877 0.00465 0.02342 -0.98244 D45 -1.00004 0.00093 0.02079 0.00626 0.02706 -0.97298 D46 -3.08216 0.00014 0.01879 0.00492 0.02370 -3.05846 D47 1.10116 0.00034 0.01925 0.00475 0.02401 1.12516 D48 3.13742 0.00052 0.03887 0.02946 0.06833 -3.07744 D49 0.00626 0.00017 0.03828 0.02298 0.06126 0.06752 D50 1.07981 0.00128 0.04006 0.02854 0.06860 1.14841 D51 -2.05136 0.00093 0.03947 0.02206 0.06154 -1.98982 D52 -1.03522 0.00117 0.03995 0.02940 0.06936 -0.96586 D53 2.11680 0.00083 0.03937 0.02292 0.06229 2.17909 D54 1.13022 -0.00019 -0.00442 0.00445 0.00003 1.13025 D55 -0.97364 -0.00019 -0.00370 0.00321 -0.00050 -0.97414 D56 -3.06200 -0.00019 -0.00481 0.00512 0.00031 -3.06169 D57 -1.07684 0.00007 -0.00044 -0.00068 -0.00111 -1.07796 D58 3.10248 0.00007 0.00028 -0.00192 -0.00164 3.10084 D59 1.01412 0.00007 -0.00082 -0.00001 -0.00083 1.01329 D60 -3.11917 0.00008 -0.00238 0.00266 0.00028 -3.11889 D61 1.06016 0.00008 -0.00166 0.00142 -0.00025 1.05991 D62 -1.02820 0.00008 -0.00277 0.00333 0.00056 -1.02764 D63 1.96705 0.00016 -0.00079 0.00180 0.00101 1.96806 D64 -1.21205 0.00016 0.00283 -0.00422 -0.00139 -1.21345 D65 -2.12894 -0.00011 -0.00462 0.00672 0.00210 -2.12684 D66 0.97514 -0.00010 -0.00100 0.00070 -0.00030 0.97484 D67 -0.06893 -0.00008 -0.00172 0.00198 0.00027 -0.06866 D68 3.03516 -0.00008 0.00191 -0.00405 -0.00214 3.03302 D69 -0.00011 0.00042 0.00256 -0.00053 0.00203 0.00192 D70 -3.13761 -0.00015 0.00015 -0.00366 -0.00350 -3.14111 D71 3.13150 0.00076 0.00312 0.00568 0.00880 3.14030 D72 -0.00600 0.00019 0.00071 0.00255 0.00327 -0.00274 D73 3.13744 0.00011 -0.00036 0.00347 0.00311 3.14055 D74 0.00130 0.00037 0.00137 0.00416 0.00554 0.00684 D75 0.00558 -0.00021 -0.00091 -0.00257 -0.00348 0.00209 D76 -3.13056 0.00004 0.00082 -0.00188 -0.00106 -3.13162 D77 -3.13530 -0.00060 -0.00251 -0.00387 -0.00638 3.14150 D78 0.00585 -0.00048 -0.00206 -0.00293 -0.00499 0.00086 D79 0.00229 -0.00004 -0.00016 -0.00080 -0.00096 0.00132 D80 -3.13975 0.00007 0.00029 0.00014 0.00043 -3.13932 D81 -0.00159 0.00010 0.00056 0.00090 0.00146 -0.00013 D82 3.14051 0.00012 0.00053 0.00114 0.00167 -3.14100 D83 3.13442 -0.00016 -0.00122 0.00021 -0.00100 3.13342 D84 -0.00666 -0.00014 -0.00125 0.00045 -0.00079 -0.00745 D85 -0.00015 0.00006 0.00129 -0.00127 0.00002 -0.00013 D86 -3.13628 0.00004 0.00078 -0.00075 0.00004 -3.13625 D87 3.13755 0.00002 0.00014 0.00000 0.00015 3.13770 D88 0.00142 -0.00000 -0.00037 0.00053 0.00016 0.00158 D89 -3.04625 -0.00003 0.00023 -0.00097 -0.00074 -3.04699 D90 0.09658 -0.00004 0.00024 -0.00110 -0.00086 0.09572 D91 0.09939 0.00001 0.00143 -0.00230 -0.00087 0.09852 D92 -3.04097 0.00001 0.00143 -0.00242 -0.00099 -3.04196 D93 -3.14150 0.00000 -0.00021 0.00048 0.00027 -3.14123 D94 0.00215 -0.00009 -0.00024 -0.00106 -0.00130 0.00085 D95 0.00054 -0.00011 -0.00067 -0.00047 -0.00113 -0.00059 D96 -3.13900 -0.00021 -0.00070 -0.00200 -0.00270 3.14149 D97 3.14119 -0.00003 0.00002 -0.00054 -0.00053 3.14067 D98 -0.00248 0.00006 0.00005 0.00101 0.00106 -0.00142 D99 -0.00090 -0.00006 0.00004 -0.00078 -0.00073 -0.00163 D100 3.13861 0.00004 0.00008 0.00077 0.00085 3.13947 D101 -3.13585 -0.00001 0.00014 -0.00036 -0.00022 -3.13607 D102 0.01303 -0.00001 0.00057 -0.00106 -0.00049 0.01254 D103 0.00452 -0.00000 0.00013 -0.00023 -0.00010 0.00442 D104 -3.12978 0.00000 0.00056 -0.00094 -0.00038 -3.13016 D105 3.13670 0.00001 -0.00024 0.00053 0.00029 3.13699 D106 -0.00288 0.00001 -0.00032 0.00067 0.00035 -0.00254 D107 -0.00369 0.00000 -0.00024 0.00041 0.00017 -0.00352 D108 3.13990 0.00000 -0.00032 0.00055 0.00023 3.14014 D109 -0.00229 0.00000 0.00006 -0.00010 -0.00004 -0.00233 D110 -3.14045 0.00000 0.00021 -0.00032 -0.00011 -3.14056 D111 3.13212 -0.00000 -0.00037 0.00060 0.00023 3.13236 D112 -0.00604 0.00000 -0.00022 0.00039 0.00016 -0.00587 D113 0.00065 0.00000 0.00015 -0.00026 -0.00011 0.00055 D114 -3.13972 -0.00000 -0.00004 0.00002 -0.00001 -3.13974 D115 3.14021 0.00000 0.00023 -0.00039 -0.00016 3.14004 D116 -0.00017 -0.00000 0.00004 -0.00011 -0.00007 -0.00024 D117 -0.00084 0.00000 -0.00015 0.00026 0.00011 -0.00073 D118 -3.14130 0.00001 0.00011 -0.00011 -0.00000 -3.14130 D119 3.13734 -0.00000 -0.00029 0.00046 0.00018 3.13752 D120 -0.00312 0.00000 -0.00003 0.00010 0.00006 -0.00306 D121 0.00165 -0.00000 0.00004 -0.00008 -0.00004 0.00161 D122 -3.14108 -0.00001 -0.00021 0.00029 0.00008 -3.14100 D123 -3.14115 0.00000 0.00023 -0.00036 -0.00013 -3.14128 D124 -0.00070 -0.00000 -0.00002 0.00001 -0.00002 -0.00071 Item Value Threshold Converged? Maximum Force 0.001885 0.000002 NO RMS Force 0.000386 0.000001 NO Maximum Displacement 0.301784 0.000006 NO RMS Displacement 0.046420 0.000004 NO Predicted change in Energy=-2.344704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.767583 -1.785987 2.582266 2 9 0 -3.593130 -1.066660 1.760289 3 9 0 -7.041511 -1.127085 -1.428254 4 8 0 -0.875118 0.266275 -1.277524 5 7 0 -2.119897 2.064792 0.710360 6 7 0 1.550227 -1.025780 0.249259 7 7 0 -1.785783 2.778424 -0.401541 8 7 0 -3.464334 3.803607 0.714395 9 7 0 8.653492 1.021603 -1.662791 10 6 0 -1.568200 -0.218085 -0.144214 11 6 0 -0.893242 -1.578364 0.269206 12 6 0 -1.437836 0.813217 1.013584 13 6 0 -3.053284 -0.466492 -0.480646 14 6 0 -0.820121 -2.553369 -0.920646 15 6 0 0.480095 -1.406391 0.878635 16 6 0 -3.991996 -0.875882 0.470986 17 6 0 -3.532603 -0.291624 -1.785329 18 6 0 2.666980 -0.997895 1.068003 19 6 0 -5.330887 -1.104807 0.187956 20 6 0 -4.868242 -0.509023 -2.122133 21 6 0 -3.122286 2.693880 1.356104 22 6 0 2.430426 -1.379156 2.367251 23 6 0 -5.746420 -0.912558 -1.124437 24 6 0 3.959506 -0.574280 0.498658 25 6 0 -2.624145 3.806117 -0.353653 26 6 0 5.150829 -0.630869 1.244683 27 6 0 4.014594 -0.098033 -0.823947 28 6 0 6.357292 -0.221867 0.694686 29 6 0 5.216636 0.312772 -1.384477 30 6 0 6.399442 0.254914 -0.627910 31 6 0 7.642493 0.677623 -1.199361 32 1 0 -1.535125 -2.013206 1.039866 33 1 0 -0.378984 1.029662 1.168475 34 1 0 -1.864795 0.425467 1.937490 35 1 0 -0.166341 -2.154961 -1.697155 36 1 0 -1.812859 -2.719592 -1.345770 37 1 0 -0.423091 -3.516571 -0.589260 38 1 0 -1.047959 1.226700 -1.344184 39 1 0 -2.826411 0.016114 -2.546689 40 1 0 -6.019207 -1.419438 0.962678 41 1 0 -5.227506 -0.370963 -3.135416 42 1 0 -3.556242 2.318070 2.271831 43 1 0 3.122818 -1.438443 3.193884 44 1 0 -2.620695 4.577966 -1.110712 45 1 0 5.141761 -1.003364 2.263282 46 1 0 3.099549 -0.054315 -1.401883 47 1 0 7.269221 -0.271155 1.279552 48 1 0 5.246903 0.679826 -2.404667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.495431 0.000000 3 F 8.803429 4.696997 0.000000 4 O 4.669928 4.288660 6.323652 0.000000 5 N 5.164307 3.616456 6.243720 2.955642 0.000000 6 N 2.575533 5.360878 8.754558 3.143688 4.820173 7 N 6.021348 4.767042 6.627958 2.812037 1.362802 8 N 7.255455 4.982970 6.457466 4.815028 2.197955 9 N 9.385662 12.886352 15.843137 9.566262 11.080885 10 C 3.917639 2.906467 5.694925 1.413987 2.499239 11 C 2.855117 3.126429 6.394234 2.407362 3.869352 12 C 3.752399 2.955808 6.413152 2.421770 1.457255 13 C 5.071639 2.381895 4.152144 2.432358 2.949085 14 C 3.921743 4.133678 6.402941 2.842671 5.067248 15 C 1.768926 4.181375 7.872376 3.046873 4.340206 16 C 5.285772 1.363008 3.601355 3.751898 3.494226 17 C 6.308772 3.629842 3.624629 2.762488 3.711725 18 C 2.553780 6.298648 10.025108 4.432390 5.694045 19 C 6.586961 2.343818 2.353479 4.886857 4.541995 20 C 7.451479 4.124326 2.363592 4.154454 4.711787 21 C 6.058363 3.811394 6.141071 4.228360 1.348155 22 C 1.725338 6.062119 10.207203 5.188300 5.942349 23 C 7.545513 3.603061 1.347438 5.014246 5.038131 24 C 3.999754 7.673100 11.182171 5.218711 6.630887 25 C 7.169036 5.399226 6.708530 4.055011 2.102048 26 C 4.726127 8.769982 12.491757 6.593818 7.772744 27 C 4.999456 8.092835 11.120323 4.924199 6.683105 28 C 6.103629 10.042913 13.596111 7.512367 8.780193 29 C 6.319329 9.455389 12.342499 6.092871 7.828323 30 C 6.796201 10.358646 13.535497 7.303516 8.811683 31 C 8.224018 11.749097 14.796261 8.527897 10.043681 32 H 2.780843 2.377045 6.098944 3.316917 4.132868 33 H 3.352805 3.882724 7.468857 2.609946 2.076570 34 H 3.497954 2.290194 6.366871 3.367657 2.063567 35 H 4.395657 4.988106 6.956781 2.557507 5.236299 36 H 4.791635 3.943241 5.466414 3.130401 5.216538 37 H 3.804104 4.644523 7.086398 3.871428 5.976602 38 H 5.271573 4.623326 6.439723 0.978127 2.464265 39 H 6.516943 4.506697 4.508311 2.341133 3.912111 40 H 6.986983 2.578077 2.616702 5.858479 5.235278 41 H 8.404479 5.207984 2.603217 4.775051 5.511817 42 H 5.969515 3.423366 6.140589 4.898592 2.136686 43 H 2.458047 6.877309 11.170259 6.235627 6.776917 44 H 8.100520 6.407034 7.224408 4.654626 3.143748 45 H 4.455075 8.749591 12.730863 7.095923 8.034726 46 H 4.930538 7.471020 10.197678 3.989514 6.016212 47 H 6.801697 10.902047 14.589787 8.553230 9.692067 48 H 7.142412 9.926895 12.458869 6.238639 8.117343 6 7 8 9 10 6 N 0.000000 7 N 5.101419 0.000000 8 N 6.977475 2.261382 0.000000 9 N 7.635711 10.660940 12.658289 0.000000 10 C 3.245271 3.015399 4.528415 10.407973 0.000000 11 C 2.505253 4.497570 5.981164 10.081299 1.573799 12 C 3.590909 2.446566 3.624727 10.442285 1.555980 13 C 4.694453 3.484580 4.453182 11.860038 1.542844 14 C 3.052991 5.443344 7.076466 10.152859 2.572162 15 C 1.298523 4.928056 6.536787 8.897102 2.579497 16 C 5.548682 4.356907 4.715432 12.963866 2.585721 17 C 5.523920 3.793606 4.798354 12.257263 2.560770 18 C 1.385011 6.020569 7.795670 6.882872 4.473737 19 C 6.881841 5.291007 5.277660 14.265684 3.880003 20 C 6.862018 4.823826 5.349357 13.615841 3.858379 21 C 6.073991 2.209684 1.326756 12.271071 3.625697 22 C 2.320671 6.536674 8.021295 7.793038 4.862567 23 C 7.425693 5.461921 5.552606 14.539198 4.347488 24 C 2.463874 6.712625 8.621244 5.408532 5.576351 25 C 6.413745 1.327139 1.358915 11.689844 4.165704 26 C 3.756482 7.902527 9.703959 4.842801 6.873484 27 C 2.843517 6.488205 8.574594 4.845268 5.625303 28 C 4.894135 8.747179 10.614574 3.518018 7.969768 29 C 4.231238 7.488623 9.589079 3.520210 6.917664 30 C 5.091609 8.568387 10.568306 2.596061 7.996312 31 C 6.489667 9.692382 11.695976 1.164134 9.314102 32 H 3.334587 5.010011 6.137027 10.969154 2.150720 33 H 2.965073 2.739015 4.173769 9.465820 2.166624 34 H 4.076594 3.318692 3.932724 11.133362 2.199004 35 H 2.830227 5.351589 7.224740 9.374497 2.851022 36 H 4.089433 5.578573 7.037313 11.119422 2.785880 37 H 3.286509 6.443534 8.033286 10.204502 3.519851 38 H 3.789895 1.959798 4.088651 9.708848 1.948841 39 H 5.296965 3.648962 5.038523 11.557702 2.722101 40 H 7.613164 6.115964 5.819727 15.104300 4.741299 41 H 7.604109 5.407233 5.946163 14.028185 4.728761 42 H 6.430253 3.239347 2.154269 12.893396 4.027613 43 H 3.363651 7.402933 8.775963 7.760637 5.885390 44 H 7.116747 2.106740 2.154617 11.834686 5.004396 45 H 4.117755 8.330311 9.978522 5.643296 7.171909 46 H 2.463821 5.735117 7.902326 5.663211 4.836986 47 H 5.859851 9.701501 11.494882 3.499258 8.951533 48 H 4.859817 7.607581 9.765869 3.503148 7.236126 11 12 13 14 15 11 C 0.000000 12 C 2.563267 0.000000 13 C 2.542502 2.545594 0.000000 14 C 1.540042 3.931503 3.087989 0.000000 15 C 1.512294 2.936551 3.900747 2.498706 0.000000 16 C 3.183782 3.109855 1.397993 3.848557 4.521860 17 C 3.583718 3.666420 1.400900 3.636031 4.943800 18 C 3.694618 4.486937 5.949969 4.305124 2.232755 19 C 4.463580 4.417728 2.458038 4.865628 5.859650 20 C 4.760527 4.832052 2.447521 4.691504 6.197951 21 C 4.939843 2.547859 3.656004 6.165807 5.478810 22 C 3.935511 4.647835 6.246163 4.770230 2.453673 23 C 5.093022 5.110120 2.804714 5.196365 6.559395 24 C 4.960846 5.596570 7.081658 5.364331 3.597651 25 C 5.690045 3.497730 4.295983 6.634685 6.190726 26 C 6.195168 6.749023 8.385181 6.636030 4.748809 27 C 5.241490 5.825452 7.085797 5.423328 4.135610 28 C 7.388597 7.870014 9.486843 7.717542 5.998198 29 C 6.606185 7.091061 8.355582 6.698682 5.523769 30 C 7.572910 8.026776 9.481358 7.752047 6.329951 31 C 8.950137 9.347079 10.780779 9.062716 7.743457 32 H 1.093169 2.828219 2.647469 2.155601 2.110766 33 H 2.806233 1.091791 3.479937 4.170987 2.599304 34 H 2.782521 1.089149 2.838218 4.258374 3.158384 35 H 2.174265 4.216027 3.558829 1.090469 2.759154 36 H 2.180882 4.264731 2.713587 1.092653 3.453999 37 H 2.171325 4.727143 4.028982 1.093255 2.724577 38 H 3.239652 2.425291 2.762955 3.810539 3.769488 39 H 3.769452 3.903723 2.133756 3.643002 4.968838 40 H 5.175101 5.096695 3.433364 5.644750 6.499858 41 H 5.642261 5.742654 3.432807 5.393806 7.054178 42 H 5.126818 2.887111 3.947516 6.434996 5.666094 43 H 4.970116 5.533828 7.251972 5.806822 3.513600 44 H 6.541305 4.481643 5.102026 7.357590 7.027442 45 H 6.381868 6.939223 8.658877 6.934259 4.879632 46 H 4.588862 5.212961 6.235056 4.673400 3.726985 47 H 8.327990 8.778352 10.473327 8.688316 6.895051 48 H 7.067560 7.509192 8.597034 7.033110 6.152628 16 17 18 19 20 16 C 0.000000 17 C 2.375576 0.000000 18 C 6.686799 6.861133 0.000000 19 C 1.387495 2.790868 8.046850 0.000000 20 C 2.761641 1.394501 8.197289 2.430125 0.000000 21 C 3.779290 4.353183 6.872249 4.546704 5.040345 22 C 6.715401 7.347405 1.374542 8.066138 8.612913 23 C 2.371650 2.392347 8.694790 1.389965 1.389041 24 C 7.957268 7.837613 1.474525 9.310714 9.208797 25 C 4.946935 4.434690 7.286676 5.633557 5.175319 26 C 9.178774 9.203154 2.517028 10.545504 10.570340 27 C 8.147845 7.610644 2.491042 9.453864 8.986600 28 C 10.372345 10.196341 3.789458 11.732429 11.577114 29 C 9.468609 8.779246 3.772698 10.757896 10.145159 30 C 10.510388 10.014181 4.286831 11.837022 11.391971 31 C 11.856001 11.232344 5.718743 13.168534 12.600719 32 H 2.766468 3.864646 4.323117 3.994840 4.834302 33 H 4.143844 4.518414 3.660461 5.480759 5.774867 34 H 2.892944 4.141882 4.828970 4.173297 5.135612 35 H 4.579576 3.848573 4.124634 5.597232 4.999760 36 H 3.383564 3.007616 5.372104 4.163696 3.850289 37 H 4.564476 4.636801 4.317267 5.523326 5.581614 38 H 4.047597 2.945058 4.956636 5.111442 4.267610 39 H 3.355684 1.083087 6.653688 3.873906 2.150603 40 H 2.155643 3.873849 8.697047 1.083038 3.416085 41 H 3.845460 2.168346 8.965750 3.404998 1.083915 42 H 3.692459 4.824066 7.153553 4.382692 5.387088 43 H 7.638797 8.390612 2.218387 8.978421 9.642660 44 H 5.841806 4.999960 7.987273 6.428499 5.652601 45 H 9.308818 9.599084 2.748320 10.676780 10.939671 46 H 7.380557 6.647464 2.679141 8.643111 8.013190 47 H 11.306392 11.228237 4.664068 12.674750 12.607382 48 H 9.800350 8.854773 4.640063 11.036133 10.188687 21 22 23 24 25 21 C 0.000000 22 C 6.960220 0.000000 23 C 5.103485 8.903393 0.000000 24 C 7.846519 2.545103 9.846515 0.000000 25 C 2.099639 7.735572 5.710394 7.953539 0.000000 26 C 8.916884 3.036558 11.155363 1.406772 9.093501 27 C 7.967588 3.786108 9.799547 1.406816 7.715985 28 C 9.939893 4.422338 12.259124 2.431461 9.898984 29 C 9.094949 4.970016 11.034385 2.431756 8.645456 30 C 10.027371 5.233953 12.211940 2.812474 9.701102 31 C 11.246162 6.642041 13.483222 4.244399 10.765991 32 H 4.977524 4.229606 4.861136 5.705645 6.082136 33 H 3.214115 3.890020 6.151344 4.673733 3.881537 34 H 2.658005 4.678705 5.121789 6.082122 4.153883 35 H 6.447578 4.885127 5.745333 4.933838 6.586369 36 H 6.190347 5.795581 4.334427 6.428411 6.650365 37 H 7.045552 4.631637 5.950220 5.389601 7.649961 38 H 3.707695 5.715278 5.167228 5.631545 3.181023 39 H 4.742338 7.329934 3.378118 7.461325 4.383428 40 H 5.046417 8.565672 2.165038 10.025184 6.369113 41 H 5.830863 9.483656 2.146307 9.881752 5.653644 42 H 1.080790 7.036958 5.173826 8.245986 3.158521 43 H 7.710697 1.079927 9.878655 2.951452 8.550907 44 H 3.144289 8.549700 6.317927 8.510861 1.081158 45 H 9.098740 2.739228 11.403393 2.166965 9.502040 46 H 7.339639 4.050840 8.891835 2.149872 6.983008 47 H 10.806513 5.081801 13.251320 3.414073 10.824519 48 H 9.393782 5.911273 11.181584 3.414597 8.713997 26 27 28 29 30 26 C 0.000000 27 C 2.419541 0.000000 28 C 1.387564 2.794605 0.000000 29 C 2.794150 1.388474 2.431019 0.000000 30 C 2.418729 2.418781 1.406541 1.405265 0.000000 31 C 3.727451 3.728838 2.459316 2.460115 1.431927 32 H 6.830431 6.159632 8.100512 7.541478 8.419216 33 H 5.774253 4.954287 6.867912 6.192129 7.055089 34 H 7.128451 6.516655 8.340643 7.822713 8.654939 35 H 6.264947 4.740639 7.212180 5.929917 7.075329 36 H 7.717912 6.411246 8.783704 7.655752 8.763840 37 H 6.539053 5.606650 7.647038 6.863145 7.795675 38 H 6.969776 5.258803 7.816207 6.331038 7.544614 39 H 8.856041 7.055510 9.741846 8.131996 9.426298 40 H 11.201387 10.276930 12.437191 11.608353 12.631558 41 H 11.267771 9.530676 12.202437 10.611945 11.910719 42 H 9.250100 8.528713 10.354556 9.713557 10.572641 43 H 2.926498 4.328387 4.264725 5.330312 5.311294 44 H 9.647613 8.122454 10.339348 8.926959 10.014227 45 H 1.084609 3.408976 2.132779 3.878655 3.394704 46 H 3.397717 1.083156 3.877701 2.148747 3.403520 47 H 2.148999 3.879083 1.084487 3.413375 2.161406 48 H 3.878777 2.149959 3.413503 1.084634 2.160037 31 32 33 34 35 31 C 0.000000 32 H 9.822595 0.000000 33 H 8.371061 3.257644 0.000000 34 H 10.014586 2.619454 1.778783 0.000000 35 H 8.321611 3.063487 4.289391 4.770115 0.000000 36 H 10.048193 2.503473 4.736489 4.546855 1.775754 37 H 9.111374 2.480076 4.874404 4.899249 1.774072 38 H 8.708985 4.051915 2.607644 3.475424 3.512473 39 H 10.575956 4.318442 4.562853 4.604361 3.537125 40 H 13.989786 4.523882 6.152443 4.648986 6.470838 41 H 13.056979 5.810647 6.632751 6.138119 5.555775 42 H 11.838576 4.935849 3.601716 2.560219 6.874030 43 H 6.648745 5.163969 4.738823 5.470737 5.937527 44 H 10.979688 7.017621 4.776026 5.206358 7.190277 45 H 4.590127 6.862750 5.984181 7.158179 6.722141 46 H 4.605984 5.592817 4.458917 6.002193 3.894347 47 H 2.680396 8.978235 7.758834 9.184139 8.227825 48 H 2.681720 8.069271 6.673854 8.336382 6.151406 36 37 38 39 40 36 H 0.000000 37 H 1.771705 0.000000 38 H 4.019737 4.843448 0.000000 39 H 3.154930 4.699717 2.464635 0.000000 40 H 4.971186 6.174381 6.085800 4.956855 0.000000 41 H 4.514278 6.281732 4.819714 2.502336 4.303541 42 H 6.442395 7.214257 4.534108 5.389786 4.663587 43 H 6.827203 5.586078 6.715090 8.394239 9.410380 44 H 7.345897 8.403744 3.709312 4.786945 7.198450 45 H 8.021062 6.739495 7.503308 9.363062 11.244194 46 H 5.589150 5.005654 4.341216 6.035938 9.518741 47 H 9.765825 8.555516 8.848901 10.800206 13.341712 48 H 7.906803 7.283837 6.406948 8.101795 11.944502 41 42 43 44 45 41 H 0.000000 42 H 6.265967 0.000000 43 H 10.532210 7.718252 0.000000 44 H 5.948680 4.174204 9.365611 0.000000 45 H 11.707586 9.310599 2.265270 10.138580 0.000000 46 H 8.511477 7.963915 4.799733 7.366411 4.301716 47 H 13.254060 11.174943 4.713798 11.271104 2.455594 48 H 10.552316 10.101922 6.351581 8.875185 4.963258 46 47 48 46 H 0.000000 47 H 4.962185 0.000000 48 H 2.481061 4.309015 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690138 0.0621711 0.0590004 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3076.0097937788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.003026 0.009686 0.002312 Rot= 1.000000 -0.000444 -0.000068 0.000469 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1630 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1630 725. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43493061 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000209320 -0.000055447 0.000087768 2 9 -0.000002994 -0.000342144 0.000004523 3 9 0.000003928 -0.000029630 0.000024247 4 8 0.000043046 -0.000358769 0.000199750 5 7 0.000301589 0.000437245 -0.000573934 6 7 0.000290767 0.000194875 0.000053483 7 7 0.000517098 -0.000847014 -0.000600720 8 7 -0.000660385 0.000463358 0.000443623 9 7 -0.000176378 -0.000064591 0.000079108 10 6 -0.000065483 0.000048680 0.000029486 11 6 -0.000079622 0.000488939 -0.000387747 12 6 0.000459647 -0.000064740 -0.000128200 13 6 -0.000076729 0.000334028 -0.000077426 14 6 0.000045800 0.000112599 0.000065163 15 6 0.000335567 0.000145634 0.000054762 16 6 0.000092427 0.000031666 -0.000045458 17 6 0.000186732 -0.000123287 0.000216584 18 6 -0.000241914 -0.000067488 -0.000450798 19 6 -0.000153884 -0.000014520 -0.000160514 20 6 -0.000139537 -0.000076158 0.000101143 21 6 0.000096814 0.000827080 -0.001039539 22 6 -0.000197449 -0.000008030 0.000099995 23 6 0.000031963 0.000051611 0.000004011 24 6 -0.000079244 0.000062187 -0.000234541 25 6 -0.000198614 -0.001123024 0.001585565 26 6 -0.000163145 0.000079763 -0.000255413 27 6 -0.000179979 -0.000242438 0.000533609 28 6 -0.000151853 0.000088946 -0.000325187 29 6 0.000229894 -0.000062209 0.000324979 30 6 0.000040977 -0.000016775 0.000087161 31 6 0.000433141 0.000145080 -0.000180607 32 1 -0.000391866 -0.000075119 0.000253308 33 1 0.000156109 -0.000072557 -0.000052779 34 1 0.000035627 0.000061486 -0.000057171 35 1 0.000062742 0.000096012 -0.000011521 36 1 0.000025161 -0.000012069 0.000015613 37 1 0.000092139 -0.000034893 -0.000006976 38 1 -0.000080433 -0.000056921 0.000206869 39 1 0.000101284 0.000039970 0.000020275 40 1 0.000015164 0.000018561 -0.000050616 41 1 0.000010044 -0.000002397 0.000070885 42 1 -0.000126399 0.000106068 -0.000038452 43 1 -0.000098598 0.000022831 -0.000027450 44 1 -0.000033433 -0.000062156 0.000135594 45 1 -0.000022357 -0.000029121 0.000032351 46 1 -0.000212852 -0.000049323 0.000025420 47 1 0.000053912 0.000043899 -0.000108560 48 1 0.000080895 -0.000009692 0.000058335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585565 RMS 0.000287739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001317479 RMS 0.000239319 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= -1.64D-04 DEPred=-2.34D-04 R= 7.01D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 2.5227D-01 5.3469D-01 Trust test= 7.01D-01 RLast= 1.78D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00224 0.00242 0.00299 0.00614 0.00768 Eigenvalues --- 0.00932 0.01104 0.01151 0.01382 0.01573 Eigenvalues --- 0.01584 0.01654 0.01655 0.01676 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02199 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02465 0.02499 0.02598 0.03660 0.04570 Eigenvalues --- 0.04790 0.05073 0.05416 0.05508 0.05610 Eigenvalues --- 0.05805 0.06401 0.06865 0.09294 0.12786 Eigenvalues --- 0.14370 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16095 0.16898 Eigenvalues --- 0.17007 0.18267 0.19169 0.21799 0.22197 Eigenvalues --- 0.22511 0.22727 0.23310 0.23618 0.23863 Eigenvalues --- 0.24001 0.24463 0.24627 0.24720 0.24990 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25431 0.26094 0.27142 0.28064 0.28331 Eigenvalues --- 0.28513 0.29687 0.31417 0.31903 0.34418 Eigenvalues --- 0.34461 0.34521 0.34614 0.34787 0.35005 Eigenvalues --- 0.35269 0.35346 0.35428 0.35438 0.35534 Eigenvalues --- 0.35592 0.35612 0.35649 0.35860 0.35911 Eigenvalues --- 0.36035 0.37385 0.40578 0.41107 0.41803 Eigenvalues --- 0.42232 0.42489 0.43246 0.44671 0.44939 Eigenvalues --- 0.46054 0.46130 0.46486 0.46684 0.46847 Eigenvalues --- 0.47101 0.47554 0.47727 0.48552 0.50518 Eigenvalues --- 0.51569 0.51875 0.53933 0.54253 0.57799 Eigenvalues --- 0.60094 0.64519 1.25202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.55220073D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22851 0.17999 0.59151 Iteration 1 RMS(Cart)= 0.02324961 RMS(Int)= 0.00012446 Iteration 2 RMS(Cart)= 0.00023069 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34279 -0.00009 0.00151 -0.00180 -0.00030 3.34249 R2 3.26042 -0.00004 0.00150 -0.00167 -0.00017 3.26025 R3 2.57571 0.00005 0.00123 -0.00131 -0.00008 2.57563 R4 2.54629 -0.00000 -0.00236 0.00259 0.00023 2.54652 R5 2.67205 -0.00049 -0.00275 0.00243 -0.00032 2.67173 R6 1.84839 -0.00006 -0.00029 0.00033 0.00004 1.84843 R7 2.57532 -0.00090 -0.00133 0.00063 -0.00071 2.57462 R8 2.75381 -0.00010 -0.00128 0.00144 0.00015 2.75397 R9 2.54764 0.00045 0.00197 -0.00171 0.00026 2.54790 R10 2.45385 -0.00019 -0.00180 0.00182 0.00002 2.45387 R11 2.61729 -0.00062 -0.00154 0.00101 -0.00053 2.61676 R12 2.50793 0.00027 0.00068 -0.00048 0.00019 2.50812 R13 2.50721 -0.00092 -0.00289 0.00237 -0.00052 2.50668 R14 2.56798 -0.00032 -0.00124 0.00097 -0.00027 2.56771 R15 2.19990 -0.00020 -0.00049 0.00045 -0.00004 2.19986 R16 2.97405 -0.00092 -0.00098 -0.00072 -0.00170 2.97235 R17 2.94038 -0.00039 -0.00085 0.00027 -0.00058 2.93980 R18 2.91555 -0.00007 -0.00043 0.00043 -0.00001 2.91554 R19 2.91026 -0.00014 -0.00053 0.00034 -0.00019 2.91007 R20 2.85782 -0.00028 -0.00095 0.00055 -0.00040 2.85743 R21 2.06579 0.00044 0.00131 -0.00093 0.00038 2.06617 R22 2.06319 0.00013 0.00030 -0.00014 0.00016 2.06335 R23 2.05819 -0.00009 0.00039 -0.00044 -0.00004 2.05815 R24 2.64182 0.00008 -0.00054 0.00072 0.00018 2.64200 R25 2.64732 -0.00031 -0.00062 0.00035 -0.00028 2.64704 R26 2.06069 0.00008 -0.00018 0.00033 0.00015 2.06084 R27 2.06481 -0.00003 0.00019 -0.00024 -0.00006 2.06476 R28 2.06595 0.00006 0.00023 -0.00016 0.00007 2.06603 R29 2.62199 0.00014 -0.00004 0.00021 0.00016 2.62215 R30 2.63522 0.00010 -0.00022 0.00034 0.00012 2.63535 R31 2.04674 0.00006 0.00024 -0.00020 0.00005 2.04679 R32 2.59751 0.00025 0.00021 0.00003 0.00025 2.59775 R33 2.78645 -0.00016 -0.00028 0.00006 -0.00022 2.78623 R34 2.62665 -0.00018 0.00014 -0.00036 -0.00022 2.62644 R35 2.04665 -0.00005 -0.00012 0.00006 -0.00006 2.04658 R36 2.62491 -0.00014 0.00008 -0.00027 -0.00018 2.62472 R37 2.04830 -0.00007 -0.00007 -0.00002 -0.00010 2.04821 R38 2.04240 -0.00002 0.00029 -0.00035 -0.00006 2.04233 R39 2.04077 -0.00009 -0.00015 0.00005 -0.00011 2.04066 R40 2.65841 -0.00017 -0.00112 0.00104 -0.00008 2.65833 R41 2.65850 -0.00062 -0.00122 0.00061 -0.00061 2.65789 R42 2.04309 -0.00014 -0.00022 0.00004 -0.00018 2.04291 R43 2.62212 0.00020 0.00021 -0.00001 0.00020 2.62232 R44 2.04961 0.00004 0.00060 -0.00060 0.00000 2.04962 R45 2.62384 0.00030 0.00038 -0.00009 0.00029 2.62413 R46 2.04687 0.00016 0.00055 -0.00037 0.00019 2.04706 R47 2.65798 -0.00035 -0.00096 0.00064 -0.00032 2.65766 R48 2.04938 -0.00001 0.00018 -0.00022 -0.00004 2.04934 R49 2.65557 -0.00019 -0.00065 0.00049 -0.00015 2.65541 R50 2.04966 -0.00006 0.00014 -0.00024 -0.00010 2.04956 R51 2.70595 0.00029 0.00109 -0.00083 0.00026 2.70621 A1 1.55681 -0.00033 -0.00167 0.00124 -0.00043 1.55637 A2 1.88006 -0.00040 0.00004 -0.00097 -0.00093 1.87913 A3 2.09990 -0.00022 -0.00081 0.00079 -0.00002 2.09988 A4 1.90576 0.00018 -0.00046 0.00071 0.00024 1.90601 A5 2.27721 0.00004 0.00121 -0.00148 -0.00027 2.27694 A6 1.96479 -0.00015 0.00066 -0.00116 -0.00050 1.96429 A7 1.79382 -0.00101 -0.00229 0.00048 -0.00182 1.79201 A8 1.79496 -0.00112 -0.00255 0.00015 -0.00240 1.79255 A9 1.87172 0.00009 -0.00053 -0.00074 -0.00127 1.87045 A10 1.90528 -0.00024 -0.00102 0.00022 -0.00080 1.90448 A11 1.93070 -0.00004 0.00049 0.00009 0.00058 1.93129 A12 1.91929 -0.00021 0.00013 -0.00086 -0.00073 1.91855 A13 1.90809 -0.00006 -0.00100 0.00204 0.00104 1.90913 A14 1.92796 0.00043 0.00186 -0.00075 0.00111 1.92907 A15 1.94402 0.00023 -0.00177 0.00207 0.00031 1.94432 A16 1.97908 -0.00033 -0.00226 0.00074 -0.00152 1.97757 A17 1.85165 -0.00004 0.00066 -0.00041 0.00025 1.85191 A18 1.91795 -0.00001 -0.00081 0.00039 -0.00041 1.91754 A19 1.89728 0.00004 0.00337 -0.00227 0.00109 1.89837 A20 1.86959 0.00012 0.00126 -0.00083 0.00042 1.87001 A21 1.95542 -0.00043 -0.00058 0.00000 -0.00058 1.95484 A22 1.88933 0.00024 0.00124 -0.00038 0.00087 1.89020 A23 1.87422 0.00008 0.00083 -0.00132 -0.00050 1.87373 A24 1.89464 -0.00008 -0.00273 0.00256 -0.00017 1.89448 A25 1.94163 0.00024 0.00023 0.00007 0.00030 1.94193 A26 1.90754 -0.00004 0.00113 -0.00103 0.00010 1.90765 A27 2.14724 0.00038 0.00114 -0.00061 0.00054 2.14778 A28 2.10869 -0.00035 -0.00122 0.00076 -0.00045 2.10823 A29 2.02725 -0.00003 0.00005 -0.00015 -0.00009 2.02716 A30 1.92551 -0.00014 -0.00361 0.00345 -0.00015 1.92536 A31 1.93240 0.00004 0.00026 -0.00007 0.00019 1.93259 A32 1.91861 0.00003 0.00085 -0.00082 0.00004 1.91864 A33 1.89995 0.00005 0.00086 -0.00086 0.00000 1.89995 A34 1.89653 0.00002 0.00091 -0.00112 -0.00021 1.89632 A35 1.89005 0.00001 0.00081 -0.00068 0.00013 1.89018 A36 1.97769 0.00037 0.00083 -0.00017 0.00066 1.97835 A37 2.10749 -0.00017 0.00065 -0.00106 -0.00040 2.10709 A38 2.19741 -0.00020 -0.00133 0.00111 -0.00021 2.19719 A39 2.08105 0.00014 -0.00008 0.00037 0.00029 2.08133 A40 2.04008 -0.00009 0.00013 -0.00036 -0.00023 2.03985 A41 2.16206 -0.00005 -0.00005 -0.00000 -0.00006 2.16200 A42 2.13315 0.00004 -0.00026 0.00036 0.00010 2.13325 A43 2.05675 -0.00011 -0.00247 0.00248 0.00001 2.05676 A44 2.09325 0.00007 0.00273 -0.00284 -0.00010 2.09315 A45 1.99810 0.00003 -0.00052 0.00062 0.00009 1.99819 A46 2.07638 -0.00045 -0.00245 0.00174 -0.00071 2.07567 A47 2.20870 0.00043 0.00297 -0.00236 0.00061 2.20931 A48 2.04684 0.00004 0.00068 -0.00064 0.00004 2.04688 A49 2.11215 0.00000 0.00027 -0.00027 -0.00001 2.11214 A50 2.12420 -0.00004 -0.00095 0.00091 -0.00004 2.12416 A51 2.06843 0.00006 0.00099 -0.00099 0.00001 2.06843 A52 2.12162 -0.00002 0.00068 -0.00075 -0.00008 2.12154 A53 2.09314 -0.00004 -0.00167 0.00174 0.00007 2.09321 A54 1.92871 0.00063 0.00197 -0.00065 0.00132 1.93002 A55 2.14375 -0.00015 -0.00035 0.00017 -0.00018 2.14356 A56 2.21071 -0.00048 -0.00161 0.00046 -0.00114 2.20956 A57 1.92737 0.00008 0.00071 -0.00053 0.00018 1.92755 A58 2.10550 -0.00009 0.00026 -0.00058 -0.00032 2.10518 A59 2.25031 0.00001 -0.00097 0.00111 0.00014 2.25044 A60 2.06941 -0.00001 0.00051 -0.00057 -0.00006 2.06935 A61 2.08513 0.00006 0.00090 -0.00084 0.00005 2.08519 A62 2.12864 -0.00005 -0.00141 0.00142 0.00000 2.12864 A63 2.12469 0.00047 0.00235 -0.00158 0.00077 2.12546 A64 2.08816 -0.00036 -0.00212 0.00158 -0.00055 2.08761 A65 2.07034 -0.00011 -0.00022 -0.00000 -0.00022 2.07011 A66 2.00149 0.00132 0.00334 -0.00068 0.00266 2.00415 A67 2.12415 -0.00060 -0.00117 -0.00000 -0.00118 2.12297 A68 2.15753 -0.00072 -0.00216 0.00069 -0.00147 2.15606 A69 2.11094 0.00007 0.00022 -0.00009 0.00013 2.11107 A70 2.09991 -0.00006 -0.00085 0.00077 -0.00008 2.09984 A71 2.07231 -0.00001 0.00062 -0.00068 -0.00006 2.07225 A72 2.11017 -0.00000 -0.00085 0.00091 0.00005 2.11022 A73 2.07397 -0.00015 -0.00223 0.00197 -0.00026 2.07372 A74 2.09904 0.00015 0.00308 -0.00288 0.00021 2.09925 A75 2.09289 0.00013 0.00113 -0.00095 0.00018 2.09307 A76 2.09899 0.00007 0.00122 -0.00106 0.00016 2.09915 A77 2.09131 -0.00019 -0.00235 0.00201 -0.00034 2.09097 A78 2.09342 0.00022 0.00208 -0.00178 0.00031 2.09372 A79 2.09902 -0.00003 0.00028 -0.00029 -0.00001 2.09901 A80 2.09075 -0.00020 -0.00237 0.00207 -0.00030 2.09045 A81 2.08861 -0.00032 -0.00237 0.00192 -0.00045 2.08816 A82 2.09594 0.00014 0.00079 -0.00057 0.00021 2.09616 A83 2.09863 0.00018 0.00158 -0.00135 0.00023 2.09886 A84 3.14064 -0.00000 -0.00027 0.00031 0.00005 3.14069 A85 3.14094 0.00001 0.00010 0.00031 0.00041 3.14134 D1 0.00645 0.00000 -0.00027 0.00031 0.00004 0.00650 D2 3.11284 0.00004 0.00450 -0.00296 0.00154 3.11438 D3 -0.00332 -0.00003 -0.00056 -0.00031 -0.00087 -0.00419 D4 3.13332 -0.00002 -0.00010 -0.00041 -0.00051 3.13281 D5 -2.78386 0.00012 0.00710 -0.00376 0.00334 -2.78052 D6 -0.70512 -0.00020 0.00640 -0.00509 0.00131 -0.70381 D7 1.41986 0.00016 0.00836 -0.00583 0.00253 1.42239 D8 3.11525 0.00006 -0.00029 0.00147 0.00118 3.11644 D9 -0.00211 0.00013 0.00192 0.00107 0.00299 0.00088 D10 -1.00514 0.00020 0.00050 0.00464 0.00514 -1.00000 D11 1.08345 -0.00000 -0.00242 0.00757 0.00515 1.08860 D12 3.14107 0.00012 0.00002 0.00545 0.00546 -3.13665 D13 2.10637 0.00012 -0.00228 0.00518 0.00290 2.10927 D14 -2.08823 -0.00008 -0.00520 0.00811 0.00291 -2.08531 D15 -0.03060 0.00004 -0.00276 0.00599 0.00323 -0.02738 D16 -0.00308 -0.00011 -0.00170 -0.00112 -0.00282 -0.00590 D17 -3.13764 -0.00008 -0.00289 0.00129 -0.00159 -3.13924 D18 -3.11717 -0.00004 0.00085 -0.00163 -0.00078 -3.11795 D19 0.03145 -0.00000 -0.00034 0.00079 0.00045 0.03190 D20 -0.00769 0.00003 0.00102 -0.00022 0.00080 -0.00689 D21 -3.11193 -0.00002 -0.00408 0.00331 -0.00078 -3.11271 D22 0.00514 -0.00005 -0.00151 -0.00002 -0.00153 0.00362 D23 -3.13299 -0.00002 -0.00038 -0.00001 -0.00039 -3.13339 D24 0.00672 -0.00010 -0.00158 -0.00071 -0.00229 0.00443 D25 -3.14056 -0.00005 -0.00135 0.00044 -0.00091 -3.14147 D26 0.00668 0.00005 0.00067 0.00064 0.00131 0.00799 D27 3.14091 0.00001 0.00191 -0.00189 0.00002 3.14094 D28 -0.00853 0.00003 0.00062 0.00007 0.00069 -0.00785 D29 3.13887 -0.00002 0.00037 -0.00110 -0.00073 3.13814 D30 -0.92710 0.00007 0.02060 -0.00094 0.01966 -0.90744 D31 1.24715 -0.00001 0.01640 0.00179 0.01819 1.26534 D32 -2.98882 -0.00008 0.01711 0.00092 0.01803 -2.97078 D33 -2.99681 0.00042 0.02206 -0.00029 0.02176 -2.97505 D34 -0.82256 0.00033 0.01786 0.00244 0.02029 -0.80227 D35 1.22466 0.00026 0.01857 0.00157 0.02014 1.24480 D36 1.16685 0.00005 0.02032 -0.00012 0.02019 1.18704 D37 -2.94208 -0.00004 0.01611 0.00261 0.01872 -2.92336 D38 -0.89486 -0.00010 0.01683 0.00174 0.01856 -0.87630 D39 1.15366 0.00010 0.00093 0.01352 0.01445 1.16811 D40 -0.93182 0.00012 0.00153 0.01231 0.01384 -0.91798 D41 -3.03138 0.00007 0.00175 0.01188 0.01363 -3.01775 D42 -3.08059 -0.00005 -0.00024 0.01225 0.01202 -3.06857 D43 1.11712 -0.00003 0.00036 0.01104 0.01140 1.12852 D44 -0.98244 -0.00008 0.00059 0.01061 0.01120 -0.97125 D45 -0.97298 0.00002 -0.00020 0.01375 0.01355 -0.95943 D46 -3.05846 0.00004 0.00039 0.01254 0.01293 -3.04553 D47 1.12516 -0.00001 0.00062 0.01211 0.01273 1.13789 D48 -3.07744 -0.00024 -0.01407 -0.00623 -0.02031 -3.09774 D49 0.06752 -0.00012 -0.00921 -0.00882 -0.01802 0.04949 D50 1.14841 -0.00030 -0.01310 -0.00663 -0.01973 1.12868 D51 -1.98982 -0.00018 -0.00824 -0.00921 -0.01744 -2.00727 D52 -0.96586 -0.00028 -0.01379 -0.00640 -0.02020 -0.98605 D53 2.17909 -0.00015 -0.00892 -0.00899 -0.01791 2.16118 D54 1.13025 -0.00013 -0.00442 -0.00042 -0.00483 1.12541 D55 -0.97414 -0.00013 -0.00330 -0.00156 -0.00486 -0.97900 D56 -3.06169 -0.00018 -0.00502 -0.00015 -0.00517 -3.06686 D57 -1.07796 0.00014 0.00043 -0.00320 -0.00278 -1.08073 D58 3.10084 0.00014 0.00154 -0.00435 -0.00280 3.09804 D59 1.01329 0.00009 -0.00017 -0.00294 -0.00311 1.01018 D60 -3.11889 -0.00002 -0.00258 -0.00110 -0.00369 -3.12257 D61 1.05991 -0.00001 -0.00147 -0.00225 -0.00371 1.05620 D62 -1.02764 -0.00007 -0.00318 -0.00084 -0.00402 -1.03166 D63 1.96806 -0.00012 -0.00157 -0.00060 -0.00217 1.96589 D64 -1.21345 -0.00006 0.00389 -0.00435 -0.00046 -1.21391 D65 -2.12684 -0.00007 -0.00622 0.00300 -0.00322 -2.13006 D66 0.97484 -0.00001 -0.00076 -0.00075 -0.00151 0.97333 D67 -0.06866 0.00004 -0.00191 0.00002 -0.00190 -0.07056 D68 3.03302 0.00010 0.00354 -0.00373 -0.00019 3.03283 D69 0.00192 -0.00014 0.00097 -0.00223 -0.00126 0.00066 D70 -3.14111 0.00005 0.00286 -0.00202 0.00083 -3.14029 D71 3.14030 -0.00026 -0.00369 0.00024 -0.00345 3.13685 D72 -0.00274 -0.00007 -0.00181 0.00045 -0.00136 -0.00409 D73 3.14055 -0.00003 -0.00276 0.00225 -0.00052 3.14003 D74 0.00684 -0.00007 -0.00291 0.00215 -0.00076 0.00607 D75 0.00209 0.00009 0.00178 -0.00016 0.00162 0.00371 D76 -3.13162 0.00004 0.00163 -0.00026 0.00137 -3.13025 D77 3.14150 0.00019 0.00243 -0.00015 0.00228 -3.13941 D78 0.00086 0.00015 0.00180 -0.00008 0.00172 0.00259 D79 0.00132 0.00001 0.00059 -0.00035 0.00023 0.00156 D80 -3.13932 -0.00003 -0.00004 -0.00028 -0.00032 -3.13964 D81 -0.00013 -0.00004 -0.00057 -0.00020 -0.00077 -0.00090 D82 -3.14100 -0.00003 -0.00076 0.00030 -0.00045 -3.14146 D83 3.13342 0.00000 -0.00044 -0.00007 -0.00051 3.13291 D84 -0.00745 0.00001 -0.00063 0.00043 -0.00020 -0.00765 D85 -0.00013 0.00006 0.00127 0.00025 0.00152 0.00139 D86 -3.13625 0.00004 0.00075 0.00037 0.00112 -3.13512 D87 3.13770 0.00001 0.00003 0.00025 0.00028 3.13798 D88 0.00158 0.00000 -0.00049 0.00038 -0.00012 0.00146 D89 -3.04699 -0.00003 0.00080 -0.00192 -0.00111 -3.04810 D90 0.09572 -0.00003 0.00090 -0.00225 -0.00135 0.09437 D91 0.09852 0.00001 0.00209 -0.00192 0.00017 0.09869 D92 -3.04196 0.00001 0.00218 -0.00225 -0.00006 -3.04202 D93 -3.14123 -0.00002 -0.00042 0.00006 -0.00036 -3.14159 D94 0.00085 0.00004 0.00076 -0.00004 0.00072 0.00157 D95 -0.00059 0.00002 0.00021 -0.00001 0.00020 -0.00039 D96 3.14149 0.00008 0.00139 -0.00011 0.00128 -3.14042 D97 3.14067 0.00003 0.00042 0.00020 0.00062 3.14129 D98 -0.00142 -0.00003 -0.00077 0.00031 -0.00046 -0.00188 D99 -0.00163 0.00003 0.00061 -0.00029 0.00032 -0.00132 D100 3.13947 -0.00004 -0.00058 -0.00019 -0.00077 3.13870 D101 -3.13607 -0.00001 0.00030 -0.00050 -0.00020 -3.13626 D102 0.01254 0.00000 0.00095 -0.00102 -0.00007 0.01247 D103 0.00442 0.00000 0.00021 -0.00017 0.00004 0.00446 D104 -3.13016 0.00001 0.00085 -0.00069 0.00016 -3.13000 D105 3.13699 0.00000 -0.00046 0.00062 0.00016 3.13715 D106 -0.00254 0.00000 -0.00058 0.00072 0.00014 -0.00240 D107 -0.00352 -0.00000 -0.00037 0.00030 -0.00007 -0.00359 D108 3.14014 -0.00001 -0.00049 0.00040 -0.00009 3.14005 D109 -0.00233 0.00000 0.00009 -0.00008 0.00001 -0.00232 D110 -3.14056 0.00001 0.00029 -0.00019 0.00010 -3.14046 D111 3.13236 -0.00001 -0.00055 0.00043 -0.00011 3.13225 D112 -0.00587 -0.00000 -0.00035 0.00032 -0.00002 -0.00590 D113 0.00055 0.00000 0.00023 -0.00017 0.00006 0.00061 D114 -3.13974 -0.00000 -0.00003 -0.00005 -0.00007 -3.13981 D115 3.14004 0.00000 0.00035 -0.00027 0.00008 3.14012 D116 -0.00024 -0.00000 0.00009 -0.00015 -0.00005 -0.00029 D117 -0.00073 -0.00000 -0.00023 0.00021 -0.00003 -0.00075 D118 -3.14130 0.00001 0.00011 0.00005 0.00016 -3.14114 D119 3.13752 -0.00001 -0.00042 0.00031 -0.00011 3.13740 D120 -0.00306 0.00000 -0.00008 0.00015 0.00007 -0.00298 D121 0.00161 -0.00000 0.00007 -0.00008 -0.00001 0.00160 D122 -3.14100 -0.00001 -0.00027 0.00007 -0.00020 -3.14120 D123 -3.14128 0.00001 0.00033 -0.00021 0.00012 -3.14116 D124 -0.00071 -0.00000 -0.00001 -0.00005 -0.00006 -0.00078 Item Value Threshold Converged? Maximum Force 0.001317 0.000002 NO RMS Force 0.000239 0.000001 NO Maximum Displacement 0.092606 0.000006 NO RMS Displacement 0.023223 0.000004 NO Predicted change in Energy=-3.792325D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754636 -1.788672 2.574158 2 9 0 -3.566587 -1.094912 1.759145 3 9 0 -7.057133 -1.109318 -1.383492 4 8 0 -0.881276 0.249207 -1.305252 5 7 0 -2.107341 2.061759 0.690962 6 7 0 1.549368 -1.028302 0.244843 7 7 0 -1.802802 2.766817 -0.434365 8 7 0 -3.457270 3.797269 0.715979 9 7 0 8.657327 1.027027 -1.636349 10 6 0 -1.565593 -0.223397 -0.161909 11 6 0 -0.893220 -1.583647 0.252393 12 6 0 -1.414775 0.814220 0.987319 13 6 0 -3.055705 -0.464898 -0.480651 14 6 0 -0.811975 -2.556100 -0.938890 15 6 0 0.476634 -1.410560 0.868787 16 6 0 -3.982363 -0.885030 0.478224 17 6 0 -3.551743 -0.274780 -1.776767 18 6 0 2.661286 -0.998889 1.069615 19 6 0 -5.325282 -1.108707 0.210052 20 6 0 -4.892157 -0.485994 -2.098467 21 6 0 -3.096622 2.692442 1.355383 22 6 0 2.417775 -1.378797 2.368113 23 6 0 -5.757786 -0.899795 -1.094165 24 6 0 3.955900 -0.573752 0.506482 25 6 0 -2.642207 3.792963 -0.371180 26 6 0 5.143932 -0.626784 1.257914 27 6 0 4.016305 -0.099689 -0.816334 28 6 0 6.352235 -0.216349 0.712771 29 6 0 5.220290 0.312567 -1.371988 30 6 0 6.399822 0.258352 -0.610210 31 6 0 7.644823 0.682365 -1.176774 32 1 0 -1.538923 -2.019983 1.019292 33 1 0 -0.353497 1.034265 1.119470 34 1 0 -1.821952 0.430617 1.921799 35 1 0 -0.157109 -2.153408 -1.712378 36 1 0 -1.802442 -2.725793 -1.367846 37 1 0 -0.411774 -3.518195 -0.607978 38 1 0 -1.047422 1.210661 -1.374337 39 1 0 -2.855058 0.040298 -2.543896 40 1 0 -6.003680 -1.432431 0.989718 41 1 0 -5.264339 -0.335657 -3.105265 42 1 0 -3.507768 2.321813 2.283623 43 1 0 3.105299 -1.435883 3.198878 44 1 0 -2.659137 4.559492 -1.133307 45 1 0 5.130953 -0.997737 2.277033 46 1 0 3.103694 -0.058800 -1.398496 47 1 0 7.261636 -0.262969 1.301739 48 1 0 5.254618 0.677909 -2.392609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451799 0.000000 3 F 8.783407 4.696838 0.000000 4 O 4.677497 4.290463 6.323995 0.000000 5 N 5.153946 3.637992 6.233741 2.962001 0.000000 6 N 2.575941 5.335780 8.759560 3.153229 4.808224 7 N 6.028613 4.778637 6.597973 2.818868 1.362428 8 N 7.238489 5.003356 6.437498 4.828029 2.198847 9 N 9.386642 12.862973 15.861026 9.575990 11.061877 10 C 3.914027 2.907570 5.695097 1.413816 2.498563 11 C 2.854480 3.107419 6.394914 2.405360 3.867224 12 C 3.741583 2.978388 6.415368 2.420691 1.457336 13 C 5.059934 2.382143 4.152328 2.432704 2.942119 14 C 3.922336 4.123390 6.425950 2.829977 5.065472 15 C 1.768769 4.152109 7.868999 3.053718 4.331922 16 C 5.258200 1.362967 3.601458 3.752868 3.499219 17 C 6.306133 3.629808 3.624759 2.761934 3.692614 18 C 2.553962 6.266664 10.023851 4.443814 5.678974 19 C 6.558715 2.343691 2.353442 4.887664 4.542937 20 C 7.444237 4.124207 2.363650 4.154139 4.693310 21 C 6.033074 3.837700 6.135182 4.237468 1.348293 22 C 1.725249 6.021961 10.194166 5.198821 5.926797 23 C 7.527173 3.602887 1.347558 5.014489 5.028243 24 C 3.999925 7.643859 11.186854 5.230479 6.613836 25 C 7.167161 5.411476 6.674481 4.065904 2.100308 26 C 4.727410 8.737478 12.493032 6.606082 7.754396 27 C 4.998658 8.069932 11.133824 4.934275 6.666546 28 C 6.104922 10.012482 13.601575 7.524151 8.760974 29 C 6.318967 9.433674 12.359491 6.102261 7.810865 30 C 6.796958 10.333174 13.548362 7.314203 8.793017 31 C 8.224974 11.724933 14.812170 8.538062 10.024762 32 H 2.780562 2.348310 6.087144 3.314397 4.134189 33 H 3.363488 3.907240 7.469840 2.602719 2.077338 34 H 3.462604 2.323240 6.379926 3.366250 2.063257 35 H 4.397579 4.979601 6.986316 2.542189 5.229443 36 H 4.791267 3.943356 5.497728 3.114978 5.220374 37 H 3.804964 4.629084 7.110900 3.860044 5.974787 38 H 5.275796 4.634713 6.441972 0.978147 2.472500 39 H 6.524531 4.506788 4.508391 2.339593 3.887119 40 H 6.950697 2.577859 2.616542 5.859506 5.242144 41 H 8.402092 5.207813 2.603298 4.774238 5.488677 42 H 5.928625 3.457246 6.149665 4.906545 2.136678 43 H 2.457712 6.833970 11.152568 6.246559 6.759790 44 H 8.105451 6.415764 7.179162 4.665717 3.141832 45 H 4.457131 8.713487 12.726403 7.108765 8.016797 46 H 4.928743 7.452307 10.215000 3.997944 6.001457 47 H 6.803519 10.869763 14.592940 8.565381 9.672390 48 H 7.141612 9.909268 12.481654 6.246225 8.100733 6 7 8 9 10 6 N 0.000000 7 N 5.108942 0.000000 8 N 6.969543 2.263269 0.000000 9 N 7.634549 10.671735 12.647970 0.000000 10 C 3.242885 3.011956 4.529336 10.404116 0.000000 11 C 2.504936 4.497279 5.978589 10.079480 1.572899 12 C 3.568235 2.446300 3.625465 10.410387 1.555674 13 C 4.695792 3.466394 4.445137 11.864088 1.542839 14 C 3.051448 5.437805 7.078239 10.148544 2.571602 15 C 1.298533 4.934016 6.528433 8.896138 2.577282 16 C 5.538505 4.349631 4.717645 12.957204 2.586176 17 C 5.538595 3.756614 4.775383 12.279080 2.560312 18 C 1.384729 6.030803 7.782347 6.883247 4.470408 19 C 6.875208 5.276630 5.273901 14.264779 3.880385 20 C 6.875932 4.784781 5.322250 13.641529 3.858140 21 C 6.054953 2.209683 1.326479 12.242524 3.626065 22 C 2.320614 6.546240 8.002334 7.794595 4.858310 23 C 7.429936 5.433348 5.534563 14.553422 4.347539 24 C 2.463019 6.723633 8.608414 5.409033 5.572825 25 C 6.418207 1.327241 1.358771 11.701732 4.163417 26 C 3.756117 7.914383 9.687447 4.843118 6.869960 27 C 2.841513 6.498058 8.566714 4.845720 5.621491 28 C 4.893439 8.758985 10.598846 3.518210 7.965997 29 C 4.229390 7.498420 9.581378 3.520449 6.913737 30 C 5.090530 8.579415 10.556750 2.596180 7.992552 31 C 6.488601 9.703284 11.685102 1.164116 9.310323 32 H 3.334778 5.009612 6.132901 10.968145 2.150272 33 H 2.939396 2.741646 4.174974 9.422820 2.166293 34 H 4.038122 3.318087 3.932252 11.082934 2.198930 35 H 2.829955 5.343242 7.224855 9.370978 2.848284 36 H 4.088627 5.571369 7.044936 11.115868 2.787897 37 H 3.282217 6.439447 8.033923 10.196332 3.519370 38 H 3.791835 1.968697 4.106985 9.710022 1.948077 39 H 5.321460 3.604340 5.010416 11.590181 2.721418 40 H 7.600440 6.108115 5.823134 15.096035 4.741795 41 H 7.624276 5.361090 5.911723 14.065113 4.728284 42 H 6.399572 3.239197 2.153376 12.846486 4.028743 43 H 3.363535 7.413002 8.753170 7.763399 5.880667 44 H 7.129815 2.106066 2.153569 11.865653 5.001548 45 H 4.118068 8.342692 9.959244 5.643540 7.168805 46 H 2.460981 5.743463 7.898514 5.663782 4.833061 47 H 5.859416 9.713789 11.477090 3.499200 8.947837 48 H 4.857590 7.616130 9.761696 3.503176 7.232126 11 12 13 14 15 11 C 0.000000 12 C 2.561621 0.000000 13 C 2.542694 2.546317 0.000000 14 C 1.539941 3.928447 3.101198 0.000000 15 C 1.512085 2.922520 3.897779 2.498093 0.000000 16 C 3.175196 3.120759 1.398087 3.853834 4.506814 17 C 3.591429 3.659607 1.400755 3.662346 4.951441 18 C 3.693820 4.461884 5.947475 4.303782 2.232153 19 C 4.457637 4.426495 2.458158 4.876981 5.846988 20 C 4.766852 4.827506 2.447515 4.719940 6.203494 21 C 4.935231 2.547901 3.652601 6.166886 5.462560 22 C 3.934580 4.626483 6.237760 4.770073 2.452960 23 C 5.093611 5.111963 2.804777 5.218093 6.556070 24 C 4.959679 5.567927 7.081587 5.362036 3.596777 25 C 5.688210 3.496429 4.279292 6.631940 6.192038 26 C 6.194664 6.720591 8.383487 6.634835 4.748620 27 C 5.239060 5.795258 7.089385 5.418604 4.133677 28 C 7.387697 7.839891 9.486588 7.715460 5.997763 29 C 6.603730 7.059892 8.360085 6.693658 5.522003 30 C 7.571361 7.995562 9.484032 7.748496 6.329049 31 C 8.948492 9.315417 10.784345 9.058791 7.742583 32 H 1.093369 2.837101 2.639839 2.156467 2.111046 33 H 2.810087 1.091877 3.479915 4.163864 2.594057 34 H 2.776098 1.089127 2.845322 4.257237 3.127662 35 H 2.174123 4.204390 3.573524 1.090548 2.759686 36 H 2.180907 4.269517 2.733026 1.092622 3.453484 37 H 2.171291 4.724489 4.040941 1.093294 2.722541 38 H 3.237002 2.422712 2.763941 3.799149 3.771624 39 H 3.782227 3.891382 2.133650 3.673080 4.985135 40 H 5.165589 5.109354 3.433462 5.651190 6.481479 41 H 5.651374 5.735033 3.432691 5.426517 7.064508 42 H 5.119998 2.886843 3.951117 6.437850 5.639843 43 H 4.969081 5.512261 7.241527 5.806982 3.512811 44 H 6.540397 4.480241 5.082098 7.354009 7.034413 45 H 6.382251 6.913256 8.655063 6.934627 4.880191 46 H 4.585403 5.183709 6.240637 4.666928 3.724148 47 H 8.327484 8.748674 10.472115 8.686890 6.894974 48 H 7.064459 7.478187 8.603665 7.026782 6.150409 16 17 18 19 20 16 C 0.000000 17 C 2.375462 0.000000 18 C 6.670890 6.872259 0.000000 19 C 1.387580 2.790757 8.033441 0.000000 20 C 2.761574 1.394566 8.206967 2.429944 0.000000 21 C 3.788437 4.338422 6.845516 4.552741 5.025484 22 C 6.691580 7.350783 1.374672 8.042704 8.612928 23 C 2.371655 2.392324 8.693246 1.389851 1.388944 24 C 7.944413 7.852853 1.474410 9.301310 9.223967 25 C 4.939749 4.398802 7.291418 5.618103 5.133738 26 C 9.163180 9.216721 2.517429 10.532554 10.583393 27 C 8.140720 7.630756 2.490269 9.451816 9.008540 28 C 10.358863 10.212247 3.789830 11.722347 11.593624 29 C 9.462893 8.800988 3.772247 10.757879 10.169910 30 C 10.501513 10.033879 4.287088 11.832994 11.413928 31 C 11.848510 11.253409 5.719137 13.166429 12.624993 32 H 2.747958 3.862010 4.322837 3.977664 4.828843 33 H 4.154944 4.508943 3.636635 5.489811 5.767646 34 H 2.912424 4.143567 4.782168 4.192006 5.140902 35 H 4.586947 3.880325 4.125015 5.612232 5.034880 36 H 3.398299 3.038870 5.371059 4.185108 3.885466 37 H 4.567548 4.663176 4.313342 5.533296 5.611562 38 H 4.054353 2.939406 4.960799 5.117601 4.264386 39 H 3.355631 1.083112 6.675884 3.873816 2.150620 40 H 2.155689 3.873705 8.676173 1.083005 3.415861 41 H 3.845343 2.168317 8.982485 3.404798 1.083865 42 H 3.710600 4.819854 7.110423 4.401309 5.385446 43 H 7.611855 8.391746 2.218529 8.950688 9.639681 44 H 5.830161 4.957921 8.003460 6.406358 5.601325 45 H 9.289830 9.609639 2.749021 10.659154 10.948499 46 H 7.376784 6.669676 2.677884 8.645078 8.037792 47 H 11.291264 11.243064 4.664620 12.662446 12.622433 48 H 9.798279 8.879125 4.639398 11.040838 10.217545 21 22 23 24 25 21 C 0.000000 22 C 6.928865 0.000000 23 C 5.097670 8.891377 0.000000 24 C 7.818358 2.545505 9.850079 0.000000 25 C 2.097298 7.736552 5.679041 7.960747 0.000000 26 C 8.884452 3.038091 11.155907 1.406728 9.100114 27 C 7.943933 3.785778 9.810719 1.406494 7.725716 28 C 9.907316 4.423959 12.263144 2.431607 9.907044 29 C 9.070468 4.970227 11.048310 2.431644 8.656422 30 C 9.998540 5.235204 12.222232 2.812855 9.711277 31 C 11.217436 6.643542 13.495924 4.244919 10.777189 32 H 4.974569 4.229171 4.849776 5.705053 6.077910 33 H 3.214023 3.880969 6.152000 4.640298 3.882093 34 H 2.657341 4.631248 5.133889 6.032864 4.151618 35 H 6.444700 4.886763 5.772461 4.933102 6.582845 36 H 6.200658 5.794999 4.365079 6.426732 6.647761 37 H 7.045226 4.630387 5.972624 5.384082 7.647479 38 H 3.721058 5.720035 5.169143 5.635143 3.196553 39 H 4.721928 7.344687 3.378065 7.488058 4.341485 40 H 5.059573 8.533683 2.164886 10.008200 6.360525 41 H 5.810831 9.490041 2.146221 9.905261 5.603239 42 H 1.080757 6.986681 5.181774 8.200540 3.156177 43 H 7.674983 1.079870 9.862650 2.952252 8.551021 44 H 3.141790 8.561440 6.277497 8.532164 1.081061 45 H 9.064207 2.741321 11.399088 2.166879 9.507148 46 H 7.321004 4.049718 8.906498 2.149505 6.993343 47 H 10.771761 5.083819 13.253348 3.414222 10.832144 48 H 9.372779 5.911191 11.200363 3.414389 8.726373 26 27 28 29 30 26 C 0.000000 27 C 2.419065 0.000000 28 C 1.387672 2.794341 0.000000 29 C 2.793671 1.388628 2.430488 0.000000 30 C 2.418804 2.419057 1.406373 1.405183 0.000000 31 C 3.727738 3.729299 2.459442 2.460329 1.432065 32 H 6.830702 6.157727 8.100458 7.539627 8.418418 33 H 5.744560 4.912062 6.833467 6.147789 7.014353 34 H 7.076891 6.470228 8.288404 7.775355 8.604552 35 H 6.265321 4.736881 7.211456 5.925650 7.072815 36 H 7.717031 6.407683 8.782085 7.651824 8.761065 37 H 6.535111 5.597989 7.641883 6.854093 7.788463 38 H 6.974081 5.260201 7.819674 6.331729 7.546670 39 H 8.881588 7.086586 9.769646 8.164481 9.457246 40 H 11.179904 10.268306 12.418703 11.601732 12.620039 41 H 11.289561 9.561654 12.228508 10.646685 11.942814 42 H 9.197729 8.490293 10.301917 9.673653 10.525801 43 H 2.928824 4.328657 4.267386 5.331331 5.313518 44 H 9.669710 8.146777 10.364434 8.954257 10.041822 45 H 1.084610 3.408497 2.132841 3.878174 3.394696 46 H 3.397306 1.083256 3.877536 2.149092 3.403886 47 H 2.149174 3.878797 1.084466 3.412792 2.161029 48 H 3.878246 2.150051 3.412894 1.084583 2.159738 31 32 33 34 35 31 C 0.000000 32 H 9.821740 0.000000 33 H 8.328847 3.277759 0.000000 34 H 9.964154 2.626798 1.778900 0.000000 35 H 8.318571 3.064186 4.268394 4.759846 0.000000 36 H 10.045042 2.503206 4.735422 4.559065 1.775795 37 H 9.103680 2.482561 4.869535 4.897090 1.774034 38 H 8.710525 4.050690 2.594556 3.474604 3.496267 39 H 10.607958 4.321260 4.545991 4.600227 3.575290 40 H 13.980260 4.503349 6.166522 4.671891 6.481012 41 H 13.092055 5.807551 6.621287 6.140730 5.597155 42 H 11.791625 4.932148 3.600342 2.559202 6.871866 43 H 6.651360 5.163386 4.731684 5.421490 5.939578 44 H 11.009342 7.012707 4.776841 5.204052 7.187384 45 H 4.590323 6.863974 5.962229 7.106988 6.724179 46 H 4.606554 5.589797 4.414421 5.960359 3.888283 47 H 2.680208 8.978680 7.726984 9.131107 8.227784 48 H 2.681670 8.066714 6.626661 8.291750 6.145393 36 37 38 39 40 36 H 0.000000 37 H 1.771795 0.000000 38 H 4.008212 4.832538 0.000000 39 H 3.184707 4.730781 2.450544 0.000000 40 H 4.988116 6.178386 6.094192 4.956731 0.000000 41 H 4.551495 6.317624 4.813481 2.502221 4.303304 42 H 6.459078 7.214723 4.546277 5.379245 4.690215 43 H 6.826767 5.585515 6.720385 8.407403 9.373040 44 H 7.339231 8.400931 3.724298 4.738276 7.183059 45 H 8.021427 6.737791 7.508784 9.385907 11.217227 46 H 5.584260 4.995082 4.340954 6.068648 9.514972 47 H 9.764716 8.551300 8.852875 10.827205 13.320420 48 H 7.901735 7.273251 6.405966 8.136109 11.943322 41 42 43 44 45 41 H 0.000000 42 H 6.260016 0.000000 43 H 10.535822 7.660981 0.000000 44 H 5.885421 4.171665 9.377690 0.000000 45 H 11.724742 9.254565 2.268270 10.158677 0.000000 46 H 8.544805 7.933269 4.799189 7.389802 4.301267 47 H 13.278818 11.118689 4.716991 11.296341 2.455787 48 H 10.591678 10.067223 6.352355 8.903935 4.962725 46 47 48 46 H 0.000000 47 H 4.961999 0.000000 48 H 2.481425 4.308315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2703840 0.0622420 0.0589897 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2259423115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.002184 -0.001886 0.002471 Rot= 1.000000 0.000019 0.000021 0.000035 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3253 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2412 726. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -1795.43495421 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000146565 -0.000003584 -0.000027419 2 9 0.000140016 0.000124208 0.000024620 3 9 0.000074788 0.000007377 0.000034465 4 8 0.000062819 0.000500284 0.000044773 5 7 0.000011809 0.000073464 -0.000309245 6 7 0.000095422 0.000031334 0.000091494 7 7 0.000393637 -0.000324462 -0.000011798 8 7 -0.000112960 -0.000050934 0.000072227 9 7 -0.000154958 -0.000043305 0.000075309 10 6 0.000026191 -0.000152556 0.000195410 11 6 0.000033725 0.000105597 -0.000189100 12 6 -0.000216866 0.000071389 -0.000174722 13 6 0.000041752 -0.000011945 -0.000177363 14 6 0.000032171 0.000094605 0.000001025 15 6 0.000197091 -0.000063290 0.000051852 16 6 0.000061948 -0.000024868 0.000022594 17 6 0.000112743 -0.000018880 0.000135041 18 6 -0.000088183 0.000084368 -0.000180277 19 6 -0.000033524 0.000009289 -0.000099653 20 6 -0.000062510 -0.000048763 0.000074282 21 6 0.000164304 0.000413534 -0.000220162 22 6 -0.000036402 -0.000039488 0.000034401 23 6 -0.000087462 0.000012069 -0.000061207 24 6 0.000020095 0.000020282 -0.000101404 25 6 -0.000106501 -0.000301760 0.000341660 26 6 -0.000081549 0.000064058 -0.000186574 27 6 -0.000088710 -0.000105565 0.000227298 28 6 -0.000159797 0.000032711 -0.000173659 29 6 0.000118794 -0.000057683 0.000249403 30 6 0.000026517 0.000008031 0.000022420 31 6 0.000316200 0.000087184 -0.000140506 32 1 -0.000032339 -0.000046947 0.000060832 33 1 0.000048354 -0.000111137 -0.000007950 34 1 -0.000131138 -0.000099378 0.000116941 35 1 -0.000015565 0.000050181 0.000064011 36 1 -0.000093030 0.000035404 -0.000022771 37 1 0.000010874 -0.000035144 0.000019699 38 1 -0.000248988 -0.000265711 0.000046419 39 1 0.000051062 -0.000026826 0.000011894 40 1 0.000013557 0.000004187 -0.000027463 41 1 -0.000001677 -0.000004636 0.000039990 42 1 -0.000080376 0.000022043 0.000017231 43 1 -0.000021563 0.000002996 -0.000028400 44 1 -0.000013410 0.000015289 0.000035993 45 1 -0.000023009 -0.000027601 0.000048163 46 1 -0.000114736 -0.000036839 0.000024592 47 1 0.000045053 0.000028339 -0.000060559 48 1 0.000052894 0.000003080 0.000016193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500284 RMS 0.000125714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520671 RMS 0.000116534 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= -2.36D-05 DEPred=-3.79D-05 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 4.2426D-01 2.6002D-01 Trust test= 6.22D-01 RLast= 8.67D-02 DXMaxT set to 2.60D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00230 0.00241 0.00601 0.00647 0.00828 Eigenvalues --- 0.00910 0.01101 0.01158 0.01395 0.01575 Eigenvalues --- 0.01582 0.01653 0.01655 0.01715 0.01737 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02237 0.02243 0.02311 0.02429 Eigenvalues --- 0.02474 0.02499 0.02764 0.03744 0.04681 Eigenvalues --- 0.04832 0.04960 0.05420 0.05520 0.05610 Eigenvalues --- 0.05803 0.06518 0.06821 0.09351 0.12728 Eigenvalues --- 0.13548 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16017 0.16208 0.16974 Eigenvalues --- 0.17054 0.18374 0.19144 0.21389 0.22092 Eigenvalues --- 0.22433 0.22793 0.23231 0.23611 0.23831 Eigenvalues --- 0.24012 0.24293 0.24622 0.24797 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25423 Eigenvalues --- 0.25664 0.26733 0.27193 0.27667 0.28120 Eigenvalues --- 0.28543 0.29138 0.31281 0.32038 0.34418 Eigenvalues --- 0.34508 0.34527 0.34604 0.34772 0.35083 Eigenvalues --- 0.35238 0.35361 0.35420 0.35438 0.35532 Eigenvalues --- 0.35587 0.35609 0.35645 0.35865 0.35890 Eigenvalues --- 0.36022 0.37632 0.40650 0.41123 0.41764 Eigenvalues --- 0.42353 0.42466 0.43248 0.44684 0.45043 Eigenvalues --- 0.45889 0.46100 0.46457 0.46670 0.46853 Eigenvalues --- 0.47096 0.47545 0.47672 0.48491 0.50312 Eigenvalues --- 0.51611 0.51993 0.53746 0.54404 0.57773 Eigenvalues --- 0.60229 0.64351 1.25295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.65618312D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.04956 0.13706 0.16913 0.64425 Iteration 1 RMS(Cart)= 0.01598378 RMS(Int)= 0.00004017 Iteration 2 RMS(Cart)= 0.00009070 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34249 -0.00010 0.00190 -0.00238 -0.00048 3.34200 R2 3.26025 0.00007 0.00178 -0.00199 -0.00021 3.26003 R3 2.57563 0.00005 0.00139 -0.00158 -0.00019 2.57545 R4 2.54652 -0.00008 -0.00275 0.00316 0.00041 2.54693 R5 2.67173 -0.00008 -0.00265 0.00282 0.00016 2.67189 R6 1.84843 -0.00022 -0.00035 0.00027 -0.00007 1.84836 R7 2.57462 -0.00032 -0.00077 0.00040 -0.00037 2.57424 R8 2.75397 -0.00023 -0.00151 0.00160 0.00008 2.75405 R9 2.54790 0.00007 0.00187 -0.00197 -0.00010 2.54780 R10 2.45387 -0.00011 -0.00195 0.00216 0.00021 2.45408 R11 2.61676 -0.00027 -0.00115 0.00090 -0.00025 2.61651 R12 2.50812 0.00007 0.00055 -0.00050 0.00005 2.50817 R13 2.50668 -0.00032 -0.00262 0.00258 -0.00003 2.50665 R14 2.56771 -0.00009 -0.00108 0.00105 -0.00003 2.56767 R15 2.19986 -0.00018 -0.00049 0.00050 0.00000 2.19986 R16 2.97235 -0.00024 0.00055 -0.00159 -0.00104 2.97131 R17 2.93980 -0.00031 -0.00036 -0.00019 -0.00055 2.93925 R18 2.91554 -0.00030 -0.00045 0.00017 -0.00029 2.91526 R19 2.91007 -0.00015 -0.00039 0.00020 -0.00019 2.90987 R20 2.85743 -0.00006 -0.00065 0.00051 -0.00014 2.85729 R21 2.06617 0.00008 0.00104 -0.00098 0.00006 2.06622 R22 2.06335 0.00002 0.00017 -0.00011 0.00006 2.06341 R23 2.05815 0.00018 0.00047 -0.00035 0.00012 2.05827 R24 2.64200 -0.00018 -0.00075 0.00079 0.00004 2.64204 R25 2.64704 -0.00022 -0.00041 0.00019 -0.00022 2.64682 R26 2.06084 -0.00004 -0.00034 0.00040 0.00007 2.06091 R27 2.06476 0.00009 0.00026 -0.00023 0.00003 2.06479 R28 2.06603 0.00004 0.00018 -0.00014 0.00004 2.06607 R29 2.62215 0.00003 -0.00020 0.00031 0.00011 2.62226 R30 2.63535 0.00007 -0.00035 0.00050 0.00015 2.63549 R31 2.04679 0.00002 0.00022 -0.00022 0.00000 2.04679 R32 2.59775 0.00010 -0.00001 0.00017 0.00017 2.59792 R33 2.78623 -0.00005 -0.00010 -0.00002 -0.00012 2.78611 R34 2.62644 -0.00004 0.00036 -0.00051 -0.00016 2.62628 R35 2.04658 -0.00003 -0.00007 0.00002 -0.00004 2.04654 R36 2.62472 -0.00005 0.00026 -0.00040 -0.00014 2.62459 R37 2.04821 -0.00004 0.00001 -0.00009 -0.00007 2.04813 R38 2.04233 0.00004 0.00037 -0.00041 -0.00004 2.04229 R39 2.04066 -0.00004 -0.00006 -0.00000 -0.00007 2.04059 R40 2.65833 -0.00013 -0.00113 0.00115 0.00002 2.65835 R41 2.65789 -0.00030 -0.00073 0.00036 -0.00037 2.65752 R42 2.04291 -0.00001 -0.00007 -0.00001 -0.00008 2.04283 R43 2.62232 0.00008 0.00004 0.00009 0.00013 2.62245 R44 2.04962 0.00006 0.00064 -0.00068 -0.00003 2.04958 R45 2.62413 0.00015 0.00014 0.00006 0.00020 2.62433 R46 2.04706 0.00008 0.00042 -0.00032 0.00010 2.04715 R47 2.65766 -0.00019 -0.00073 0.00056 -0.00017 2.65749 R48 2.04934 0.00000 0.00024 -0.00028 -0.00004 2.04930 R49 2.65541 -0.00013 -0.00055 0.00047 -0.00008 2.65533 R50 2.04956 -0.00001 0.00024 -0.00032 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Maximum Force 0.000521 0.000002 NO RMS Force 0.000117 0.000001 NO Maximum Displacement 0.110925 0.000006 NO RMS Displacement 0.015998 0.000004 NO Predicted change in Energy=-1.799495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749873 -1.802587 2.567120 2 9 0 -3.569299 -1.084793 1.767212 3 9 0 -7.065778 -1.111913 -1.368902 4 8 0 -0.889129 0.245734 -1.306460 5 7 0 -2.090490 2.059727 0.687593 6 7 0 1.545059 -1.030133 0.241755 7 7 0 -1.770868 2.759107 -0.436856 8 7 0 -3.418502 3.812572 0.704308 9 7 0 8.648517 1.050808 -1.626435 10 6 0 -1.570217 -0.230528 -0.162601 11 6 0 -0.896184 -1.591273 0.245246 12 6 0 -1.415310 0.803767 0.988681 13 6 0 -3.061224 -0.470604 -0.477471 14 6 0 -0.811797 -2.557153 -0.951023 15 6 0 0.472849 -1.418150 0.863271 16 6 0 -3.987011 -0.882614 0.485787 17 6 0 -3.559088 -0.287760 -1.773808 18 6 0 2.655935 -1.001617 1.067738 19 6 0 -5.330972 -1.104968 0.221456 20 6 0 -4.900637 -0.497977 -2.091746 21 6 0 -3.075026 2.703720 1.346158 22 6 0 2.411991 -1.387366 2.364525 23 6 0 -5.765251 -0.903309 -1.083225 24 6 0 3.949848 -0.570783 0.507498 25 6 0 -2.597412 3.795937 -0.378164 26 6 0 5.137492 -0.622678 1.259644 27 6 0 4.010040 -0.092345 -0.813542 28 6 0 6.345077 -0.206885 0.716798 29 6 0 5.213318 0.325323 -1.366952 30 6 0 6.392422 0.272202 -0.604514 31 6 0 7.636669 0.701650 -1.168808 32 1 0 -1.541597 -2.032889 1.009404 33 1 0 -0.352394 1.011133 1.128243 34 1 0 -1.833454 0.424377 1.920109 35 1 0 -0.157847 -2.148705 -1.722317 36 1 0 -1.801673 -2.727368 -1.381174 37 1 0 -0.408914 -3.519832 -0.625020 38 1 0 -1.057805 1.206939 -1.372256 39 1 0 -2.863228 0.020298 -2.544529 40 1 0 -6.008647 -1.422183 1.004387 41 1 0 -5.274125 -0.353372 -3.098857 42 1 0 -3.495887 2.339349 2.272495 43 1 0 3.098573 -1.445947 3.195919 44 1 0 -2.600438 4.561896 -1.140990 45 1 0 5.124883 -0.996936 2.277540 46 1 0 3.097803 -0.052296 -1.396442 47 1 0 7.254125 -0.252730 1.306328 48 1 0 5.247332 0.693967 -2.386348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450879 0.000000 3 F 8.778024 4.696947 0.000000 4 O 4.678308 4.289647 6.324405 0.000000 5 N 5.149538 3.638743 6.248356 2.951285 0.000000 6 N 2.576108 5.337290 8.760560 3.154374 4.791995 7 N 6.015567 4.782032 6.624921 2.801913 1.362232 8 N 7.237086 5.013650 6.469264 4.812821 2.199173 9 N 9.387030 12.858952 15.864512 9.576910 11.031723 10 C 3.912232 2.906936 5.695015 1.413902 2.497755 11 C 2.853989 3.117443 6.395245 2.404670 3.866761 12 C 3.737989 2.968575 6.415280 2.419905 1.457380 13 C 5.056498 2.382009 4.152395 2.432768 2.949961 14 C 3.922437 4.142519 6.432389 2.826393 5.063171 15 C 1.768512 4.155382 7.868118 3.054706 4.324026 16 C 5.255127 1.362867 3.601564 3.752625 3.506406 17 C 6.301230 3.629626 3.624921 2.762555 3.704857 18 C 2.553972 6.264960 10.023028 4.445243 5.660821 19 C 6.554806 2.343770 2.353474 4.887626 4.553383 20 C 7.438770 4.124120 2.363738 4.154753 4.707812 21 C 6.035512 3.843751 6.152781 4.225663 1.348238 22 C 1.725135 6.018652 10.190312 5.200052 5.913281 23 C 7.522005 3.602795 1.347775 5.014649 5.041750 24 C 3.999903 7.641247 11.187391 5.231906 6.590728 25 C 7.156988 5.419292 6.710801 4.047703 2.099341 26 C 4.727883 8.733807 12.492734 6.607510 7.730864 27 C 4.998249 8.067938 11.136503 4.935496 6.640880 28 C 6.105429 10.008443 13.602215 7.525435 8.734825 29 C 6.318803 9.431107 12.362923 6.103266 7.782989 30 C 6.797233 10.329686 13.550765 7.315355 8.764964 31 C 8.225346 11.721148 14.815228 8.539089 9.995410 32 H 2.780351 2.363205 6.084498 3.313769 4.141781 33 H 3.346996 3.892257 7.470782 2.608007 2.077185 34 H 3.471537 2.305240 6.368281 3.366662 2.063863 35 H 4.398070 4.994669 6.994237 2.537922 5.220504 36 H 4.791099 3.966723 5.506419 3.110893 5.222977 37 H 3.805453 4.651906 7.117955 3.856741 5.973452 38 H 5.276706 4.627731 6.439940 0.978108 2.456962 39 H 6.519690 4.506758 4.508373 2.341090 3.899104 40 H 6.947260 2.578013 2.616543 5.859302 5.251286 41 H 8.395956 5.207690 2.603488 4.774915 5.504160 42 H 5.938764 3.462000 6.157524 4.897686 2.136643 43 H 2.457432 6.828774 11.147341 6.247797 6.745949 44 H 8.092052 6.425062 7.223801 4.645988 3.140798 45 H 4.457986 8.709590 12.724857 7.110388 7.995794 46 H 4.928095 7.451510 10.218705 3.999068 5.976807 47 H 6.804186 10.865139 14.592967 8.566663 9.646353 48 H 7.141202 9.907020 12.486356 6.246858 8.072054 6 7 8 9 10 6 N 0.000000 7 N 5.080769 0.000000 8 N 6.950013 2.264230 0.000000 9 N 7.634105 10.625298 12.596532 0.000000 10 C 3.241575 3.008886 4.529277 10.402266 0.000000 11 C 2.504906 4.489559 5.981168 10.078943 1.572350 12 C 3.561583 2.445799 3.625817 10.400984 1.555382 13 C 4.695551 3.478174 4.457560 11.863930 1.542687 14 C 3.051111 5.426491 7.078731 10.147468 2.570991 15 C 1.298643 4.916714 6.521375 8.895837 2.576233 16 C 5.539414 4.361730 4.734525 12.955931 2.585830 17 C 5.537682 3.777376 4.793073 12.281657 2.560248 18 C 1.384597 6.000286 7.759335 6.883462 4.468632 19 C 6.876468 5.295166 5.298386 14.264928 3.880132 20 C 6.875711 4.810687 5.347474 13.645322 3.858086 21 C 6.042065 2.209759 1.326461 12.206960 3.626379 22 C 2.320634 6.522061 7.986884 7.795300 4.856194 23 C 7.430497 5.457672 5.562558 14.555767 4.347240 24 C 2.462648 6.686297 8.575844 5.409317 5.570989 25 C 6.390251 1.327266 1.358754 11.643230 4.161012 26 C 3.756021 7.876549 9.653231 4.843274 6.868036 27 C 2.840639 6.456901 8.528510 4.845932 5.619794 28 C 4.893217 8.717602 10.558582 3.518291 7.964030 29 C 4.228631 7.454344 9.537260 3.520547 6.912002 30 C 5.090106 8.535345 10.511968 2.596249 7.990722 31 C 6.488179 9.657672 11.636288 1.164118 9.308498 32 H 3.335004 5.010734 6.146973 10.967919 2.150098 33 H 2.924544 2.741717 4.174781 9.413088 2.165893 34 H 4.043120 3.318157 3.933245 11.083416 2.199063 35 H 2.829959 5.323614 7.215067 9.370065 2.847262 36 H 4.088413 5.567234 7.052247 11.114910 2.787957 37 H 3.281449 6.427706 8.036721 10.194637 3.518803 38 H 3.792680 1.947475 4.083422 9.710905 1.947342 39 H 5.319753 3.624447 5.024403 11.594185 2.721833 40 H 7.602222 6.125286 5.848210 15.095342 4.741473 41 H 7.623579 5.389489 5.938223 14.070526 4.728174 42 H 6.394408 3.239208 2.153041 12.819849 4.030157 43 H 3.363539 7.388571 8.736842 7.764712 5.878307 44 H 7.097035 2.105716 2.153100 11.794167 4.998593 45 H 4.118333 8.308260 9.929544 5.643604 7.167009 46 H 2.459851 5.703398 7.862097 5.663935 4.831618 47 H 5.859275 9.672660 11.436523 3.499234 8.945795 48 H 4.856570 7.571028 9.714655 3.503264 7.230402 11 12 13 14 15 11 C 0.000000 12 C 2.560939 0.000000 13 C 2.542758 2.546106 0.000000 14 C 1.539839 3.927145 3.104491 0.000000 15 C 1.512011 2.918525 3.896807 2.497860 0.000000 16 C 3.180137 3.116156 1.398106 3.866586 4.507732 17 C 3.587030 3.663136 1.400639 3.657148 4.948584 18 C 3.693472 4.454290 5.946054 4.303516 2.231853 19 C 4.461436 4.423157 2.458185 4.889426 5.847594 20 C 4.763661 4.830225 2.447462 4.718058 6.201064 21 C 4.940277 2.547993 3.660894 6.170578 5.459891 22 C 3.934075 4.619767 6.234860 4.770122 2.452546 23 C 5.093716 5.111643 2.804627 5.223924 6.554983 24 C 4.959254 5.559302 7.080631 5.361550 3.596404 25 C 5.683735 3.495527 4.292826 6.624073 6.176922 26 C 6.194548 6.711735 8.382102 6.635004 4.748556 27 C 5.238210 5.786661 7.089344 5.417037 4.132938 28 C 7.387472 7.830641 9.485479 7.715324 5.997639 29 C 6.602919 7.051002 8.360187 6.692061 5.521380 30 C 7.570892 7.986333 9.483635 7.747651 6.328746 31 C 8.947995 9.306100 10.784110 9.057803 7.742300 32 H 1.093399 2.839542 2.638333 2.156556 2.111221 33 H 2.801412 1.091910 3.480175 4.155366 2.579274 34 H 2.783252 1.089192 2.838451 4.263415 3.135419 35 H 2.174206 4.200930 3.577046 1.090585 2.759846 36 H 2.180794 4.270177 2.737907 1.092638 3.453265 37 H 2.171206 4.723386 4.044047 1.093317 2.722055 38 H 3.236112 2.421649 2.761969 3.795569 3.772476 39 H 3.774820 3.897931 2.133756 3.659356 4.981129 40 H 5.171283 5.104297 3.433469 5.667366 6.483034 41 H 5.646397 5.739111 3.432541 5.420537 7.061156 42 H 5.130106 2.887038 3.955639 6.447569 5.644075 43 H 4.968468 5.505293 7.237968 5.807142 3.512328 44 H 6.533576 4.479237 5.096924 7.342764 7.015918 45 H 6.382531 6.904912 8.653292 6.935565 4.880471 46 H 4.584268 5.175891 6.241242 4.664513 3.723203 47 H 8.327372 8.739347 10.470713 8.687065 6.894940 48 H 7.063314 7.469517 8.604194 7.024457 6.149532 16 17 18 19 20 16 C 0.000000 17 C 2.375445 0.000000 18 C 6.669449 6.870989 0.000000 19 C 1.387640 2.790784 8.032282 0.000000 20 C 2.761582 1.394643 8.205959 2.429923 0.000000 21 C 3.799177 4.349420 6.830151 4.567314 5.040130 22 C 6.688173 7.347702 1.374760 8.039028 8.609523 23 C 2.371575 2.392271 8.692104 1.389768 1.388872 24 C 7.943012 7.852935 1.474347 9.300580 9.224557 25 C 4.956434 4.421450 7.259808 5.643648 5.165163 26 C 9.160948 9.216534 2.517647 10.530868 10.583544 27 C 8.140369 7.632300 2.489898 9.452573 9.011021 28 C 10.356737 10.212842 3.790056 11.721008 11.594772 29 C 9.462442 8.803211 3.772094 10.758756 10.173261 30 C 10.500238 10.035605 4.287235 11.832870 11.416577 31 C 11.847257 11.255662 5.719350 13.166488 12.628339 32 H 2.752700 3.855128 4.322754 3.980109 4.822472 33 H 4.148429 4.515740 3.620065 5.485106 5.773409 34 H 2.898847 4.138837 4.786921 4.178152 5.133550 35 H 4.597956 3.877397 4.125238 5.623954 5.035418 36 H 3.415313 3.032220 5.370815 4.201971 3.883127 37 H 4.581658 4.657209 4.312787 5.547499 5.608785 38 H 4.049543 2.941391 4.962173 5.113197 4.265180 39 H 3.355735 1.083113 6.674874 3.873842 2.150502 40 H 2.155712 3.873709 8.675014 1.082982 3.415828 41 H 3.845314 2.168274 8.981458 3.404791 1.083825 42 H 3.716796 4.824755 7.103408 4.408811 5.391692 43 H 7.607079 8.388327 2.218673 8.945442 9.635632 44 H 5.849075 4.983837 7.966217 6.436258 5.638897 45 H 9.287091 9.608730 2.749426 10.656644 10.947633 46 H 7.377452 6.671735 2.677432 8.646962 8.040965 47 H 11.288630 11.243400 4.664880 12.660487 12.623204 48 H 9.798360 8.882119 4.639080 11.042524 10.221977 21 22 23 24 25 21 C 0.000000 22 C 6.919640 0.000000 23 C 5.113695 8.887552 0.000000 24 C 7.795805 2.545655 9.850082 0.000000 25 C 2.096268 7.712528 5.710975 7.919548 0.000000 26 C 8.861030 3.038727 11.155160 1.406739 9.057334 27 C 7.917099 3.785624 9.812579 1.406298 7.678978 28 C 9.879577 4.424669 12.263161 2.431738 9.858480 29 C 9.039601 4.970378 11.050747 2.431651 8.604090 30 C 9.967446 5.235761 12.223748 2.813071 9.658419 31 C 11.183637 6.644222 13.497950 4.245201 10.720827 32 H 4.990018 4.228937 4.847092 5.704878 6.084020 33 H 3.213263 3.863033 6.152617 4.625697 3.881301 34 H 2.658256 4.637211 5.122675 6.035925 4.151278 35 H 6.439837 4.887329 5.779483 4.933059 6.564829 36 H 6.209388 5.794897 4.373319 6.426347 6.647762 37 H 7.051688 4.630583 5.978837 5.383149 7.640087 38 H 3.701258 5.721314 5.166888 5.636520 3.171990 39 H 4.731075 7.342225 3.377898 7.488808 4.361106 40 H 5.074054 8.529850 2.164855 10.007168 6.385668 41 H 5.825806 9.486521 2.146255 9.906299 5.637706 42 H 1.080736 6.985693 5.188998 8.186761 3.155139 43 H 7.665160 1.079834 9.857632 2.952658 8.526175 44 H 3.140694 8.532690 6.315682 8.483404 1.081021 45 H 9.044381 2.742222 11.397303 2.166878 9.468803 46 H 7.295293 4.049398 8.909324 2.149371 6.948471 47 H 10.744000 5.084628 13.252825 3.414313 10.783412 48 H 9.339826 5.911167 11.203857 3.414294 8.671506 26 27 28 29 30 26 C 0.000000 27 C 2.418781 0.000000 28 C 1.387741 2.794183 0.000000 29 C 2.793467 1.388736 2.430254 0.000000 30 C 2.418832 2.419160 1.406284 1.405140 0.000000 31 C 3.727882 3.729488 2.459503 2.460388 1.432132 32 H 6.830926 6.157070 8.100588 7.539039 8.418245 33 H 5.729351 4.900921 6.819749 6.137873 7.002930 34 H 7.080016 6.471961 8.290646 7.776348 8.605924 35 H 6.265897 4.735585 7.211655 5.924231 7.072221 36 H 7.717231 6.406368 8.782019 7.650440 8.760355 37 H 6.535142 5.595566 7.641497 6.851655 7.787048 38 H 6.975393 5.261498 7.820851 6.332793 7.547785 39 H 8.882380 7.088781 9.771425 8.167639 9.460136 40 H 11.177691 10.268760 12.416688 11.602135 12.619272 41 H 11.290298 9.564859 12.230558 10.651131 11.946607 42 H 9.183393 8.472054 10.283388 9.651535 10.503759 43 H 2.929868 4.328832 4.268618 5.331917 5.314582 44 H 9.618649 8.091205 10.306061 8.891254 9.978017 45 H 1.084592 3.408218 2.132831 3.877952 3.394644 46 H 3.397125 1.083306 3.877431 2.149156 3.403963 47 H 2.149227 3.878616 1.084443 3.412545 2.160880 48 H 3.877999 2.150093 3.412637 1.084539 2.159641 31 32 33 34 35 31 C 0.000000 32 H 9.821551 0.000000 33 H 8.318495 3.270229 0.000000 34 H 9.965015 2.636802 1.779009 0.000000 35 H 8.317775 3.064388 4.260061 4.763998 0.000000 36 H 10.044180 2.502959 4.730114 4.564316 1.775779 37 H 9.102088 2.483005 4.858680 4.905485 1.774002 38 H 8.711520 4.050042 2.605463 3.471844 3.491820 39 H 10.611535 4.311929 4.557993 4.599643 3.563662 40 H 13.979559 4.508605 6.158698 4.656240 6.495737 41 H 13.096823 5.799169 6.629758 6.134585 5.594138 42 H 11.766836 4.952889 3.599308 2.560269 6.873402 43 H 6.652618 5.162996 4.713990 5.426849 5.940302 44 H 10.940778 7.016874 4.776090 5.203620 7.164939 45 H 4.590379 6.864643 5.945905 7.111001 6.725523 46 H 4.606686 5.588817 4.405539 5.961881 3.885921 47 H 2.680202 8.978967 7.712859 9.133416 8.228289 48 H 2.681677 8.065757 6.618904 8.291911 6.143101 36 37 38 39 40 36 H 0.000000 37 H 1.771876 0.000000 38 H 4.004022 4.829263 0.000000 39 H 3.167012 4.716004 2.458026 0.000000 40 H 5.009295 6.197750 6.088641 4.956735 0.000000 41 H 4.543591 6.310041 4.815919 2.501866 4.303312 42 H 6.472347 7.228762 4.528886 5.383491 4.697998 43 H 6.826729 5.585968 6.721719 8.405099 9.367221 44 H 7.336831 8.389477 3.699856 4.760787 7.213025 45 H 8.022329 6.738899 7.510240 9.386002 11.214153 46 H 5.582214 4.991589 4.342273 6.071018 9.516722 47 H 9.764936 8.551387 8.854018 10.828872 13.317654 48 H 7.899645 7.269904 6.406737 8.140027 11.944549 41 42 43 44 45 41 H 0.000000 42 H 6.266123 0.000000 43 H 10.531857 7.659509 0.000000 44 H 5.928044 4.170542 9.347817 0.000000 45 H 11.724299 9.243836 2.269573 10.112742 0.000000 46 H 8.548570 7.915669 4.799171 7.336618 4.301109 47 H 13.280544 11.100230 4.718361 11.237544 2.455762 48 H 10.597437 10.042708 6.352803 8.837380 4.962459 46 47 48 46 H 0.000000 47 H 4.961870 0.000000 48 H 2.481391 4.308052 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2700608 0.0623789 0.0590437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.6687162037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000044 0.000424 0.001073 Rot= 1.000000 -0.000082 -0.000074 -0.000003 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1632 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1632 726. Error on total polarization charges = 0.00620 SCF Done: E(RB3LYP) = -1795.43496079 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000131174 -0.000021857 -0.000022543 2 9 0.000103321 -0.000108953 0.000047891 3 9 0.000212596 0.000041194 0.000065643 4 8 -0.000062955 -0.000267220 0.000120550 5 7 -0.000103767 -0.000407228 0.000039259 6 7 -0.000074643 -0.000116689 0.000171822 7 7 -0.000165460 0.000323621 0.000329451 8 7 0.000301982 -0.000263219 -0.000154374 9 7 -0.000164292 -0.000050785 0.000076571 10 6 0.000138814 0.000113708 -0.000129859 11 6 0.000054854 -0.000008845 -0.000136060 12 6 0.000015926 0.000178909 0.000002763 13 6 0.000054813 0.000009041 -0.000082901 14 6 -0.000002333 0.000000767 -0.000036072 15 6 0.000194325 -0.000125762 -0.000011022 16 6 -0.000025851 -0.000003136 -0.000066626 17 6 0.000015731 -0.000053533 0.000006173 18 6 -0.000021259 0.000133265 -0.000039232 19 6 0.000063022 0.000029425 -0.000014820 20 6 0.000027593 -0.000039107 0.000087179 21 6 0.000113013 0.000241923 0.000028770 22 6 0.000052699 -0.000030191 -0.000011371 23 6 -0.000301214 -0.000047798 -0.000140157 24 6 0.000097487 -0.000004265 -0.000018300 25 6 -0.000253026 0.000276203 -0.000194561 26 6 -0.000040736 0.000068116 -0.000173088 27 6 -0.000042150 -0.000018302 0.000013925 28 6 -0.000201735 -0.000006737 -0.000090700 29 6 0.000043760 -0.000081446 0.000265977 30 6 0.000035161 0.000022836 -0.000038737 31 6 0.000284940 0.000087186 -0.000115994 32 1 -0.000053170 -0.000072987 0.000138144 33 1 -0.000041754 0.000003889 -0.000057383 34 1 -0.000030080 -0.000013031 0.000000124 35 1 -0.000043045 0.000060787 0.000124796 36 1 -0.000099222 0.000028630 -0.000023297 37 1 -0.000023008 -0.000034465 0.000024590 38 1 0.000046461 0.000131278 -0.000095131 39 1 0.000100321 0.000041476 0.000052690 40 1 -0.000004031 0.000004764 -0.000019906 41 1 -0.000026828 -0.000005790 0.000023055 42 1 -0.000044250 -0.000025365 0.000041910 43 1 0.000023342 -0.000005504 -0.000030958 44 1 -0.000013440 0.000041270 -0.000015371 45 1 -0.000026910 -0.000030999 0.000067362 46 1 -0.000080751 -0.000032638 0.000041336 47 1 0.000051358 0.000023457 -0.000038857 48 1 0.000045565 0.000014106 -0.000012663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407228 RMS 0.000114097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429923 RMS 0.000098615 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= -6.58D-06 DEPred=-1.80D-05 R= 3.66D-01 Trust test= 3.66D-01 RLast= 5.61D-02 DXMaxT set to 2.60D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00349 0.00618 0.00697 0.00797 Eigenvalues --- 0.00949 0.01099 0.01156 0.01438 0.01572 Eigenvalues --- 0.01603 0.01654 0.01655 0.01731 0.01744 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02105 0.02114 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02265 0.02348 0.02428 Eigenvalues --- 0.02481 0.02500 0.02828 0.03759 0.04712 Eigenvalues --- 0.04828 0.05084 0.05469 0.05523 0.05610 Eigenvalues --- 0.05805 0.06593 0.07330 0.09353 0.12852 Eigenvalues --- 0.14570 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16042 0.16185 0.16981 Eigenvalues --- 0.17386 0.18899 0.19165 0.21704 0.22135 Eigenvalues --- 0.22427 0.22871 0.23145 0.23617 0.23828 Eigenvalues --- 0.24087 0.24202 0.24739 0.24816 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25077 0.25382 Eigenvalues --- 0.25585 0.26418 0.26969 0.28004 0.28520 Eigenvalues --- 0.29015 0.30943 0.31565 0.32090 0.34418 Eigenvalues --- 0.34494 0.34549 0.34625 0.34843 0.35094 Eigenvalues --- 0.35221 0.35369 0.35417 0.35438 0.35531 Eigenvalues --- 0.35574 0.35610 0.35643 0.35874 0.35902 Eigenvalues --- 0.36017 0.38479 0.40657 0.41119 0.41784 Eigenvalues --- 0.42412 0.42451 0.43211 0.44676 0.44957 Eigenvalues --- 0.45735 0.46095 0.46642 0.46702 0.46931 Eigenvalues --- 0.47198 0.47527 0.47619 0.48276 0.50477 Eigenvalues --- 0.51601 0.52216 0.53589 0.54523 0.57603 Eigenvalues --- 0.60306 0.64461 1.25429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.55626356D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44216 0.33624 0.20984 0.04778 -0.03602 Iteration 1 RMS(Cart)= 0.01256303 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00005057 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34200 -0.00003 0.00029 -0.00032 -0.00003 3.34198 R2 3.26003 0.00015 0.00011 0.00021 0.00032 3.26036 R3 2.57545 0.00009 0.00009 0.00007 0.00016 2.57560 R4 2.54693 -0.00023 -0.00021 -0.00011 -0.00032 2.54661 R5 2.67189 -0.00007 0.00007 -0.00034 -0.00027 2.67162 R6 1.84836 0.00013 0.00003 0.00000 0.00003 1.84839 R7 2.57424 0.00017 0.00041 -0.00045 -0.00003 2.57421 R8 2.75405 0.00023 -0.00007 0.00019 0.00012 2.75417 R9 2.54780 0.00002 -0.00007 0.00023 0.00016 2.54796 R10 2.45408 -0.00019 -0.00007 -0.00019 -0.00026 2.45382 R11 2.61651 -0.00012 0.00031 -0.00062 -0.00030 2.61621 R12 2.50817 0.00006 -0.00010 0.00021 0.00011 2.50828 R13 2.50665 -0.00002 0.00023 -0.00052 -0.00029 2.50636 R14 2.56767 -0.00025 0.00013 -0.00045 -0.00032 2.56735 R15 2.19986 -0.00019 0.00002 -0.00013 -0.00011 2.19975 R16 2.97131 0.00016 0.00100 -0.00097 0.00003 2.97134 R17 2.93925 0.00023 0.00046 -0.00033 0.00013 2.93937 R18 2.91526 -0.00018 0.00016 -0.00060 -0.00044 2.91481 R19 2.90987 -0.00012 0.00017 -0.00045 -0.00028 2.90959 R20 2.85729 0.00004 0.00020 -0.00026 -0.00005 2.85723 R21 2.06622 0.00016 -0.00014 0.00042 0.00029 2.06651 R22 2.06341 -0.00005 -0.00008 0.00006 -0.00003 2.06339 R23 2.05827 0.00002 -0.00009 0.00023 0.00014 2.05842 R24 2.64204 -0.00008 -0.00005 -0.00011 -0.00016 2.64188 R25 2.64682 -0.00013 0.00020 -0.00044 -0.00024 2.64658 R26 2.06091 -0.00009 -0.00007 -0.00006 -0.00013 2.06078 R27 2.06479 0.00009 -0.00001 0.00017 0.00016 2.06495 R28 2.06607 0.00003 -0.00005 0.00012 0.00007 2.06614 R29 2.62226 -0.00000 -0.00010 0.00011 0.00001 2.62227 R30 2.63549 0.00003 -0.00010 0.00015 0.00004 2.63554 R31 2.04679 0.00004 -0.00002 0.00008 0.00006 2.04685 R32 2.59792 0.00000 -0.00016 0.00022 0.00006 2.59798 R33 2.78611 0.00000 0.00013 -0.00017 -0.00004 2.78607 R34 2.62628 0.00003 0.00013 -0.00012 0.00002 2.62630 R35 2.04654 -0.00001 0.00004 -0.00008 -0.00004 2.04650 R36 2.62459 -0.00002 0.00012 -0.00015 -0.00003 2.62456 R37 2.04813 -0.00001 0.00007 -0.00010 -0.00004 2.04810 R38 2.04229 0.00006 0.00003 0.00007 0.00010 2.04239 R39 2.04059 -0.00001 0.00007 -0.00010 -0.00004 2.04055 R40 2.65835 -0.00013 0.00004 -0.00028 -0.00023 2.65812 R41 2.65752 -0.00013 0.00039 -0.00071 -0.00032 2.65720 R42 2.04283 0.00004 0.00009 -0.00007 0.00002 2.04286 R43 2.62245 0.00000 -0.00013 0.00017 0.00004 2.62249 R44 2.04958 0.00007 -0.00000 0.00015 0.00015 2.04973 R45 2.62433 0.00006 -0.00019 0.00033 0.00014 2.62447 R46 2.04715 0.00004 -0.00012 0.00024 0.00013 2.04728 R47 2.65749 -0.00010 0.00020 -0.00043 -0.00023 2.65726 R48 2.04930 0.00002 0.00003 0.00001 0.00004 2.04934 R49 2.65533 -0.00009 0.00010 -0.00027 -0.00017 2.65516 R50 2.04948 0.00002 0.00007 -0.00005 0.00002 2.04950 R51 2.70634 0.00013 -0.00017 0.00044 0.00027 2.70661 A1 1.55625 -0.00005 0.00022 -0.00044 -0.00022 1.55603 A2 1.87798 0.00020 0.00081 -0.00055 0.00026 1.87823 A3 2.09935 0.00041 0.00027 0.00013 0.00040 2.09975 A4 1.90636 -0.00032 -0.00022 -0.00023 -0.00045 1.90592 A5 2.27711 -0.00010 -0.00004 0.00012 0.00009 2.27720 A6 1.96391 0.00012 0.00031 -0.00014 0.00017 1.96408 A7 1.79102 0.00031 0.00104 -0.00080 0.00024 1.79126 A8 1.79136 0.00025 0.00132 -0.00132 0.00001 1.79137 A9 1.87010 -0.00001 0.00061 -0.00065 -0.00003 1.87007 A10 1.90377 0.00000 0.00053 -0.00017 0.00037 1.90414 A11 1.93143 0.00003 -0.00031 0.00018 -0.00013 1.93130 A12 1.91856 0.00023 0.00016 0.00072 0.00089 1.91945 A13 1.90984 -0.00028 -0.00069 -0.00045 -0.00114 1.90870 A14 1.92924 0.00003 -0.00029 0.00034 0.00006 1.92930 A15 1.94424 -0.00026 0.00006 -0.00099 -0.00094 1.94330 A16 1.97695 0.00025 0.00078 -0.00029 0.00050 1.97744 A17 1.85228 0.00002 -0.00034 0.00059 0.00025 1.85253 A18 1.91744 0.00002 0.00020 -0.00020 -0.00001 1.91743 A19 1.89859 0.00004 -0.00049 0.00049 0.00000 1.89859 A20 1.87030 -0.00007 -0.00030 0.00054 0.00024 1.87054 A21 1.95413 0.00043 0.00048 0.00015 0.00063 1.95476 A22 1.88991 -0.00004 -0.00016 0.00045 0.00029 1.89020 A23 1.87444 -0.00022 -0.00020 -0.00016 -0.00036 1.87408 A24 1.89425 -0.00013 0.00020 -0.00056 -0.00036 1.89389 A25 1.94241 -0.00012 -0.00026 -0.00010 -0.00036 1.94205 A26 1.90769 0.00008 -0.00008 0.00024 0.00016 1.90786 A27 2.14746 -0.00000 0.00004 -0.00016 -0.00012 2.14733 A28 2.10847 -0.00006 -0.00001 -0.00003 -0.00004 2.10843 A29 2.02725 0.00007 -0.00002 0.00018 0.00016 2.02740 A30 1.92556 -0.00015 0.00003 -0.00078 -0.00075 1.92481 A31 1.93255 -0.00004 -0.00003 -0.00012 -0.00015 1.93240 A32 1.91862 0.00003 -0.00003 0.00024 0.00022 1.91884 A33 1.89986 0.00007 0.00003 0.00012 0.00015 1.90001 A34 1.89620 0.00008 0.00009 0.00025 0.00034 1.89654 A35 1.89026 0.00002 -0.00010 0.00032 0.00022 1.89048 A36 1.97873 0.00001 -0.00039 0.00052 0.00013 1.97885 A37 2.10684 0.00011 0.00021 0.00004 0.00025 2.10709 A38 2.19710 -0.00012 0.00014 -0.00049 -0.00035 2.19675 A39 2.08124 -0.00006 -0.00001 -0.00018 -0.00020 2.08104 A40 2.04001 0.00009 -0.00004 0.00031 0.00028 2.04029 A41 2.16194 -0.00003 0.00005 -0.00013 -0.00008 2.16185 A42 2.13322 -0.00003 -0.00000 -0.00013 -0.00013 2.13310 A43 2.05709 -0.00010 -0.00012 -0.00028 -0.00041 2.05668 A44 2.09284 0.00013 0.00013 0.00041 0.00053 2.09338 A45 1.99827 -0.00006 -0.00005 -0.00009 -0.00014 1.99813 A46 2.07539 -0.00009 0.00040 -0.00084 -0.00044 2.07496 A47 2.20951 0.00015 -0.00035 0.00093 0.00058 2.21009 A48 2.04679 0.00002 0.00002 0.00007 0.00009 2.04688 A49 2.11212 0.00000 0.00000 0.00004 0.00004 2.11217 A50 2.12427 -0.00003 -0.00002 -0.00011 -0.00013 2.12414 A51 2.06835 0.00003 0.00001 0.00013 0.00015 2.06850 A52 2.12141 0.00002 0.00007 0.00002 0.00010 2.12150 A53 2.09343 -0.00005 -0.00008 -0.00016 -0.00024 2.09318 A54 1.93053 0.00005 -0.00068 0.00098 0.00031 1.93084 A55 2.14362 -0.00002 0.00003 -0.00004 -0.00001 2.14361 A56 2.20900 -0.00004 0.00065 -0.00094 -0.00029 2.20871 A57 1.92759 -0.00002 -0.00009 0.00016 0.00007 1.92766 A58 2.10496 0.00004 0.00019 -0.00011 0.00008 2.10504 A59 2.25062 -0.00002 -0.00010 -0.00005 -0.00015 2.25047 A60 2.06924 0.00001 0.00006 -0.00003 0.00003 2.06927 A61 2.08514 0.00005 -0.00001 0.00017 0.00015 2.08529 A62 2.12881 -0.00006 -0.00005 -0.00013 -0.00018 2.12863 A63 2.12584 0.00011 -0.00047 0.00096 0.00049 2.12633 A64 2.08741 -0.00009 0.00031 -0.00070 -0.00039 2.08702 A65 2.06994 -0.00002 0.00016 -0.00026 -0.00010 2.06984 A66 2.00547 -0.00030 -0.00147 0.00137 -0.00010 2.00537 A67 2.12239 0.00017 0.00064 -0.00047 0.00017 2.12256 A68 2.15532 0.00013 0.00083 -0.00090 -0.00007 2.15525 A69 2.11116 0.00002 -0.00009 0.00015 0.00007 2.11123 A70 2.09984 -0.00004 0.00004 -0.00021 -0.00017 2.09967 A71 2.07216 0.00002 0.00005 0.00006 0.00010 2.07226 A72 2.11034 -0.00004 -0.00005 -0.00008 -0.00014 2.11020 A73 2.07372 -0.00007 0.00013 -0.00054 -0.00041 2.07331 A74 2.09912 0.00011 -0.00008 0.00062 0.00055 2.09967 A75 2.09313 0.00008 -0.00011 0.00039 0.00027 2.09340 A76 2.09916 0.00003 -0.00008 0.00031 0.00023 2.09939 A77 2.09089 -0.00011 0.00020 -0.00070 -0.00050 2.09039 A78 2.09379 0.00011 -0.00017 0.00061 0.00044 2.09423 A79 2.09898 -0.00001 0.00001 0.00003 0.00004 2.09902 A80 2.09041 -0.00010 0.00016 -0.00064 -0.00048 2.08994 A81 2.08800 -0.00015 0.00027 -0.00081 -0.00054 2.08746 A82 2.09627 0.00005 -0.00014 0.00034 0.00020 2.09647 A83 2.09892 0.00010 -0.00013 0.00047 0.00034 2.09926 A84 3.14064 -0.00000 0.00002 -0.00014 -0.00012 3.14052 A85 3.14122 -0.00001 -0.00004 -0.00030 -0.00034 3.14088 D1 0.00633 0.00000 0.00008 -0.00023 -0.00015 0.00619 D2 3.11535 0.00000 -0.00105 0.00183 0.00078 3.11613 D3 -0.00440 0.00002 0.00035 0.00003 0.00038 -0.00402 D4 3.13263 0.00001 0.00023 -0.00003 0.00021 3.13283 D5 -2.78239 -0.00019 -0.00035 -0.00079 -0.00114 -2.78353 D6 -0.70626 0.00007 0.00048 -0.00038 0.00010 -0.70616 D7 1.41979 0.00013 0.00028 0.00005 0.00033 1.42012 D8 3.11681 -0.00004 -0.00049 -0.00011 -0.00060 3.11621 D9 0.00127 -0.00009 -0.00099 -0.00108 -0.00207 -0.00080 D10 -0.99686 -0.00006 -0.00292 0.00220 -0.00072 -0.99758 D11 1.09083 0.00001 -0.00248 0.00189 -0.00059 1.09024 D12 -3.13413 -0.00003 -0.00277 0.00233 -0.00043 -3.13457 D13 2.11240 -0.00000 -0.00230 0.00340 0.00110 2.11349 D14 -2.08310 0.00008 -0.00186 0.00309 0.00123 -2.08187 D15 -0.02488 0.00003 -0.00215 0.00353 0.00139 -0.02349 D16 -0.00611 0.00008 0.00086 0.00106 0.00192 -0.00420 D17 -3.13954 0.00003 0.00063 -0.00010 0.00052 -3.13902 D18 -3.11813 0.00001 0.00028 -0.00004 0.00024 -3.11789 D19 0.03162 -0.00004 0.00005 -0.00120 -0.00115 0.03047 D20 -0.00640 -0.00002 -0.00049 0.00036 -0.00013 -0.00653 D21 -3.11342 -0.00003 0.00071 -0.00183 -0.00113 -3.11455 D22 0.00295 0.00003 0.00079 -0.00035 0.00043 0.00339 D23 -3.13364 0.00001 0.00025 -0.00022 0.00003 -3.13361 D24 0.00397 0.00008 0.00084 0.00079 0.00163 0.00560 D25 3.14153 0.00002 0.00036 -0.00003 0.00034 -3.14132 D26 0.00792 -0.00003 -0.00031 -0.00054 -0.00085 0.00707 D27 3.14097 0.00003 -0.00007 0.00068 0.00061 3.14158 D28 -0.00751 -0.00003 -0.00035 -0.00019 -0.00054 -0.00805 D29 3.13820 0.00003 0.00014 0.00065 0.00079 3.13899 D30 -0.90265 0.00000 -0.00809 -0.00049 -0.00858 -0.91123 D31 1.26945 0.00001 -0.00718 -0.00177 -0.00895 1.26050 D32 -2.96643 0.00008 -0.00733 -0.00090 -0.00823 -2.97466 D33 -2.96921 -0.00012 -0.00917 -0.00032 -0.00949 -2.97870 D34 -0.79711 -0.00012 -0.00826 -0.00160 -0.00986 -0.80697 D35 1.25020 -0.00005 -0.00841 -0.00073 -0.00914 1.24107 D36 1.19220 -0.00012 -0.00848 -0.00091 -0.00939 1.18281 D37 -2.91888 -0.00011 -0.00757 -0.00219 -0.00976 -2.92864 D38 -0.87157 -0.00004 -0.00772 -0.00132 -0.00904 -0.88061 D39 1.15191 0.00012 0.00415 0.00058 0.00473 1.15663 D40 -0.93324 -0.00001 0.00392 0.00029 0.00421 -0.92903 D41 -3.03321 0.00004 0.00404 0.00041 0.00446 -3.02875 D42 -3.08560 0.00024 0.00530 0.00011 0.00541 -3.08019 D43 1.11244 0.00011 0.00507 -0.00017 0.00489 1.11733 D44 -0.98753 0.00017 0.00519 -0.00005 0.00514 -0.98239 D45 -0.97547 0.00005 0.00436 0.00024 0.00461 -0.97086 D46 -3.06061 -0.00007 0.00413 -0.00004 0.00409 -3.05652 D47 1.12260 -0.00002 0.00426 0.00008 0.00434 1.12694 D48 -3.08783 -0.00017 -0.00419 -0.00128 -0.00546 -3.09329 D49 0.05956 -0.00012 -0.00466 0.00065 -0.00401 0.05555 D50 1.13850 -0.00001 -0.00433 -0.00031 -0.00465 1.13385 D51 -1.99730 0.00004 -0.00481 0.00161 -0.00319 -2.00049 D52 -0.97682 -0.00012 -0.00391 -0.00114 -0.00505 -0.98187 D53 2.17057 -0.00008 -0.00438 0.00079 -0.00359 2.16697 D54 1.12400 0.00007 0.00213 -0.00021 0.00192 1.12592 D55 -0.98040 0.00011 0.00209 0.00024 0.00233 -0.97807 D56 -3.06831 0.00009 0.00224 -0.00024 0.00201 -3.06631 D57 -1.08120 -0.00007 0.00092 0.00106 0.00197 -1.07923 D58 3.09758 -0.00004 0.00088 0.00150 0.00238 3.09996 D59 1.00967 -0.00005 0.00103 0.00102 0.00206 1.01173 D60 -3.12346 -0.00002 0.00145 0.00024 0.00169 -3.12177 D61 1.05533 0.00001 0.00141 0.00068 0.00209 1.05742 D62 -1.03258 -0.00001 0.00157 0.00021 0.00177 -1.03081 D63 1.96508 0.00010 0.00097 -0.00010 0.00087 1.96594 D64 -1.21343 0.00010 -0.00032 0.00225 0.00193 -1.21150 D65 -2.13153 -0.00004 0.00178 -0.00179 -0.00001 -2.13153 D66 0.97315 -0.00004 0.00050 0.00056 0.00106 0.97421 D67 -0.07166 -0.00003 0.00113 -0.00101 0.00013 -0.07153 D68 3.03302 -0.00002 -0.00015 0.00135 0.00119 3.03421 D69 0.00106 -0.00005 -0.00012 0.00022 0.00010 0.00116 D70 -3.14032 0.00001 -0.00013 0.00077 0.00064 -3.13969 D71 3.13711 -0.00009 0.00033 -0.00162 -0.00129 3.13582 D72 -0.00427 -0.00003 0.00032 -0.00108 -0.00076 -0.00503 D73 3.14009 -0.00001 0.00007 -0.00076 -0.00069 3.13939 D74 0.00660 -0.00004 -0.00027 -0.00058 -0.00085 0.00574 D75 0.00391 0.00003 -0.00037 0.00104 0.00066 0.00457 D76 -3.12958 0.00000 -0.00071 0.00122 0.00050 -3.12908 D77 -3.13981 0.00007 -0.00005 0.00090 0.00085 -3.13896 D78 0.00223 0.00005 0.00000 0.00061 0.00061 0.00284 D79 0.00158 0.00001 -0.00004 0.00037 0.00033 0.00191 D80 -3.13957 -0.00000 0.00001 0.00008 0.00009 -3.13948 D81 -0.00096 -0.00001 0.00015 -0.00032 -0.00016 -0.00112 D82 -3.14136 -0.00002 -0.00001 -0.00028 -0.00029 3.14154 D83 3.13237 0.00001 0.00050 -0.00051 -0.00001 3.13236 D84 -0.00803 0.00001 0.00034 -0.00047 -0.00013 -0.00816 D85 0.00191 -0.00003 -0.00071 0.00017 -0.00054 0.00138 D86 -3.13462 -0.00002 -0.00058 0.00023 -0.00035 -3.13497 D87 3.13806 -0.00001 -0.00012 0.00002 -0.00010 3.13796 D88 0.00153 0.00000 0.00001 0.00007 0.00009 0.00161 D89 -3.04918 0.00000 0.00084 -0.00116 -0.00032 -3.04950 D90 0.09313 0.00000 0.00099 -0.00125 -0.00026 0.09287 D91 0.09807 -0.00002 0.00023 -0.00101 -0.00077 0.09730 D92 -3.04280 -0.00002 0.00038 -0.00109 -0.00071 -3.04352 D93 3.14148 0.00000 0.00016 -0.00014 0.00002 3.14150 D94 0.00170 0.00001 -0.00020 0.00043 0.00023 0.00193 D95 -0.00056 0.00002 0.00010 0.00016 0.00026 -0.00030 D96 -3.14034 0.00003 -0.00025 0.00072 0.00047 -3.13987 D97 3.14143 -0.00000 -0.00021 0.00012 -0.00010 3.14134 D98 -0.00199 -0.00001 0.00015 -0.00045 -0.00030 -0.00230 D99 -0.00134 0.00000 -0.00005 0.00008 0.00003 -0.00131 D100 3.13843 -0.00000 0.00031 -0.00049 -0.00018 3.13824 D101 -3.13640 0.00000 0.00012 -0.00003 0.00008 -3.13632 D102 0.01233 0.00000 0.00006 0.00007 0.00013 0.01246 D103 0.00448 0.00000 -0.00003 0.00005 0.00002 0.00450 D104 -3.12998 -0.00000 -0.00008 0.00015 0.00007 -3.12991 D105 3.13727 -0.00000 -0.00009 -0.00003 -0.00012 3.13715 D106 -0.00230 -0.00000 -0.00007 -0.00007 -0.00014 -0.00244 D107 -0.00363 -0.00000 0.00005 -0.00011 -0.00006 -0.00369 D108 3.13999 -0.00000 0.00007 -0.00015 -0.00008 3.13990 D109 -0.00232 0.00000 -0.00000 0.00003 0.00003 -0.00230 D110 -3.14043 -0.00000 -0.00005 0.00007 0.00002 -3.14041 D111 3.13224 0.00000 0.00005 -0.00007 -0.00002 3.13222 D112 -0.00587 -0.00000 0.00000 -0.00003 -0.00003 -0.00590 D113 0.00064 0.00000 -0.00004 0.00009 0.00005 0.00068 D114 -3.13986 0.00000 0.00005 -0.00005 -0.00000 -3.13986 D115 3.14018 0.00000 -0.00006 0.00013 0.00007 3.14025 D116 -0.00032 0.00000 0.00002 -0.00000 0.00002 -0.00030 D117 -0.00075 -0.00000 0.00001 -0.00005 -0.00004 -0.00079 D118 -3.14104 -0.00000 -0.00010 0.00008 -0.00001 -3.14105 D119 3.13737 0.00000 0.00006 -0.00009 -0.00003 3.13734 D120 -0.00291 -0.00000 -0.00005 0.00005 -0.00000 -0.00292 D121 0.00159 -0.00000 0.00001 -0.00001 0.00000 0.00159 D122 -3.14131 0.00000 0.00012 -0.00014 -0.00002 -3.14133 D123 -3.14109 0.00000 -0.00008 0.00013 0.00005 -3.14104 D124 -0.00081 0.00000 0.00003 -0.00001 0.00003 -0.00078 Item Value Threshold Converged? Maximum Force 0.000430 0.000002 NO RMS Force 0.000099 0.000001 NO Maximum Displacement 0.051782 0.000006 NO RMS Displacement 0.012562 0.000004 NO Predicted change in Energy=-7.744186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754748 -1.795370 2.576260 2 9 0 -3.574562 -1.093452 1.759998 3 9 0 -7.053069 -1.116455 -1.396304 4 8 0 -0.879676 0.250878 -1.294058 5 7 0 -2.100955 2.062352 0.695647 6 7 0 1.546245 -1.029960 0.247328 7 7 0 -1.780681 2.764929 -0.426599 8 7 0 -3.436718 3.809542 0.710197 9 7 0 8.646019 1.038679 -1.646312 10 6 0 -1.567409 -0.225588 -0.154446 11 6 0 -0.895684 -1.586385 0.257078 12 6 0 -1.421175 0.809047 0.997757 13 6 0 -3.055817 -0.467579 -0.478862 14 6 0 -0.815873 -2.555500 -0.936694 15 6 0 0.474917 -1.414873 0.872000 16 6 0 -3.985893 -0.886323 0.477214 17 6 0 -3.546312 -0.281360 -1.777387 18 6 0 2.658848 -1.000627 1.070687 19 6 0 -5.327674 -1.111244 0.204096 20 6 0 -4.885409 -0.494034 -2.104008 21 6 0 -3.089660 2.702112 1.352262 22 6 0 2.417196 -1.383114 2.368901 23 6 0 -5.754958 -0.905519 -1.102267 24 6 0 3.951760 -0.572829 0.505881 25 6 0 -2.612789 3.797491 -0.369963 26 6 0 5.141492 -0.623389 1.254576 27 6 0 4.008539 -0.098546 -0.816630 28 6 0 6.347852 -0.210259 0.706936 29 6 0 5.210711 0.316437 -1.374626 30 6 0 6.392105 0.264806 -0.615807 31 6 0 7.635226 0.691525 -1.184997 32 1 0 -1.540982 -2.024406 1.023616 33 1 0 -0.359603 1.020661 1.141012 34 1 0 -1.841028 0.427123 1.927466 35 1 0 -0.160778 -2.150897 -1.708945 36 1 0 -1.806783 -2.722548 -1.365924 37 1 0 -0.416590 -3.519055 -0.608733 38 1 0 -1.048729 1.211923 -1.361472 39 1 0 -2.846335 0.031507 -2.542472 40 1 0 -6.009037 -1.433660 0.981656 41 1 0 -5.253482 -0.346570 -3.112676 42 1 0 -3.511804 2.335146 2.277051 43 1 0 3.105618 -1.440705 3.198817 44 1 0 -2.617051 4.564282 -1.131963 45 1 0 5.131439 -0.994618 2.273692 46 1 0 3.094387 -0.059728 -1.396731 47 1 0 7.258725 -0.254996 1.293764 48 1 0 5.242284 0.681960 -2.395236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461154 0.000000 3 F 8.786592 4.697103 0.000000 4 O 4.673097 4.289160 6.323830 0.000000 5 N 5.154975 3.641903 6.245358 2.954976 0.000000 6 N 2.576092 5.339931 8.755410 3.146667 4.802651 7 N 6.020124 4.783965 6.618424 2.807979 1.362214 8 N 7.243315 5.016017 6.463805 4.818671 2.199352 9 N 9.387976 12.864351 15.848295 9.564705 11.046725 10 C 3.913233 2.906363 5.694586 1.413759 2.498398 11 C 2.854157 3.110971 6.392800 2.404540 3.867596 12 C 3.742900 2.972808 6.415396 2.420163 1.457445 13 C 5.061345 2.381871 4.152199 2.432348 2.948183 14 C 3.922436 4.125542 6.417531 2.829760 5.063647 15 C 1.768498 4.158141 7.867962 3.049830 4.330971 16 C 5.263653 1.362950 3.601471 3.752228 3.506478 17 C 6.304411 3.629516 3.624907 2.761853 3.701073 18 C 2.554205 6.272094 10.021017 4.436151 5.672585 19 C 6.564377 2.344046 2.353358 4.887180 4.552476 20 C 7.443773 4.124096 2.363684 4.154132 4.703866 21 C 6.041936 3.848076 6.151803 4.230318 1.348323 22 C 1.725307 6.029579 10.194792 5.191972 5.923235 23 C 7.529919 3.603056 1.347606 5.014221 5.039096 24 C 4.000245 7.647834 11.181238 5.221211 6.604207 25 C 7.162445 5.420614 6.701964 4.054145 2.099572 26 C 4.729050 8.743341 12.489099 6.596541 7.744589 27 C 4.997806 8.070456 11.123458 4.923889 6.654501 28 C 6.106534 10.017149 13.595201 7.513574 8.749128 29 C 6.318610 9.433699 12.347224 6.091273 7.797096 30 C 6.798045 10.335559 13.538455 7.303357 8.779702 31 C 8.226340 11.726827 14.800656 8.526993 10.010455 32 H 2.780925 2.354650 6.087978 3.314492 4.137960 33 H 3.351380 3.897253 7.470457 2.606263 2.077445 34 H 3.478285 2.311997 6.371455 3.366523 2.063713 35 H 4.396313 4.980530 6.976496 2.541155 5.224731 36 H 4.791860 3.943398 5.486709 3.115438 5.218417 37 H 3.806220 4.633274 7.101803 3.859600 5.974160 38 H 5.272768 4.630136 6.440082 0.978126 2.462143 39 H 6.519716 4.506339 4.508672 2.339745 3.894269 40 H 6.958620 2.578416 2.616355 5.858915 5.251381 41 H 8.400110 5.207644 2.603299 4.774358 5.499514 42 H 5.945935 3.467933 6.160165 4.901539 2.136761 43 H 2.457631 6.842191 11.154334 6.239386 6.756157 44 H 8.097229 6.425747 7.212413 4.652977 3.141046 45 H 4.459616 8.721703 12.725798 7.100254 8.008921 46 H 4.926563 7.450396 10.202330 3.987505 5.989395 47 H 6.805825 10.875683 14.587872 8.554899 9.660821 48 H 7.140792 9.907311 12.466268 6.235127 8.085926 6 7 8 9 10 6 N 0.000000 7 N 5.091542 0.000000 8 N 6.961677 2.264062 0.000000 9 N 7.633605 10.638783 12.618373 0.000000 10 C 3.240877 3.010439 4.530363 10.398949 0.000000 11 C 2.504540 4.492724 5.981488 10.077596 1.572366 12 C 3.570808 2.446121 3.626028 10.411158 1.555450 13 C 4.692825 3.475315 4.455638 11.855999 1.542453 14 C 3.051030 5.431208 7.077770 10.146382 2.570060 15 C 1.298506 4.923904 6.528521 8.895432 2.576643 16 C 5.538776 4.360216 4.733606 12.952999 2.585465 17 C 5.531185 3.771201 4.789109 12.264282 2.559903 18 C 1.384437 6.010881 7.773262 6.883826 4.467985 19 C 6.874535 5.291847 5.295846 14.258690 3.879758 20 C 6.868928 4.803527 5.342211 13.625646 3.857717 21 C 6.053170 2.209461 1.326310 12.226390 3.627512 22 C 2.320420 6.530181 7.998956 7.796490 4.856360 23 C 7.425932 5.451935 5.557973 14.541803 4.346980 24 C 2.462177 6.698584 8.592818 5.409710 5.569366 25 C 6.401788 1.327326 1.358584 11.661940 4.162262 26 C 3.755749 7.888190 9.671242 4.843483 6.866801 27 C 2.839441 6.470447 8.546122 4.846429 5.616567 28 C 4.892707 8.729817 10.578120 3.518408 7.962009 29 C 4.227509 7.468161 9.556479 3.520907 6.908368 30 C 5.089576 8.548734 10.532294 2.596333 7.987942 31 C 6.487738 9.671271 11.657690 1.164058 9.305462 32 H 3.335044 5.009821 6.142230 10.967497 2.150413 33 H 2.938703 2.742141 4.175176 9.427127 2.165674 34 H 4.052108 3.318223 3.933030 11.096128 2.198922 35 H 2.827972 5.332339 7.218785 9.366802 2.846383 36 H 4.087815 5.567353 7.045223 11.112448 2.785640 37 H 3.283467 6.432913 8.035489 10.197077 3.518194 38 H 3.787898 1.954884 4.091690 9.700478 1.947403 39 H 5.310787 3.617200 5.020155 11.571158 2.721106 40 H 7.601612 6.122934 5.846510 15.092691 4.741120 41 H 7.615309 5.381151 5.931969 14.045115 4.727884 42 H 6.405277 3.239015 2.152792 12.840804 4.031154 43 H 3.363278 7.396412 8.749884 7.766509 5.878611 44 H 7.108518 2.105878 2.152915 11.813178 5.000014 45 H 4.118375 8.318844 9.946747 5.643846 7.166717 46 H 2.457849 5.717179 7.878181 5.664750 4.827332 47 H 5.859012 9.684548 11.456593 3.498890 8.944206 48 H 4.855359 7.585270 9.733989 3.503362 7.226113 11 12 13 14 15 11 C 0.000000 12 C 2.561804 0.000000 13 C 2.541556 2.546023 0.000000 14 C 1.539690 3.927934 3.096187 0.000000 15 C 1.511983 2.925201 3.897215 2.497708 0.000000 16 C 3.176152 3.118176 1.398023 3.851534 4.509329 17 C 3.587195 3.661505 1.400511 3.651544 4.947160 18 C 3.693206 4.463947 5.944967 4.303591 2.231732 19 C 4.457701 4.424720 2.458062 4.872743 5.848790 20 C 4.762968 4.829066 2.447285 4.708863 6.199812 21 C 4.940057 2.548179 3.660752 6.168623 5.466849 22 C 3.933992 4.628034 6.237133 4.770135 2.452380 23 C 5.091556 5.111899 2.804601 5.210030 6.555038 24 C 4.958518 5.569555 7.077212 5.361187 3.596041 25 C 5.685749 3.495912 4.289400 6.626506 6.184265 26 C 6.194341 6.722085 8.380034 6.635128 4.748656 27 C 5.236212 5.796336 7.082047 5.415347 4.131667 28 C 7.386807 7.841004 9.481631 7.714962 5.997475 29 C 6.600852 7.060650 8.351800 6.690256 5.520191 30 C 7.569723 7.996695 9.477256 7.746744 6.328350 31 C 8.946780 9.316470 10.776852 9.056815 7.741974 32 H 1.093551 2.836102 2.641188 2.156539 2.111485 33 H 2.804534 1.091897 3.479716 4.161006 2.588556 34 H 2.781742 1.089267 2.840179 4.260329 3.141746 35 H 2.173478 4.204295 3.567620 1.090515 2.758100 36 H 2.180620 4.267065 2.726142 1.092724 3.453183 37 H 2.171261 4.724665 4.036569 1.093354 2.723038 38 H 3.236303 2.422186 2.761907 3.798439 3.769610 39 H 3.776253 3.894723 2.133414 3.659768 4.978087 40 H 5.166693 5.106708 3.433356 5.648676 6.484909 41 H 5.646484 5.737394 3.432397 5.413561 7.059283 42 H 5.128623 2.887265 3.957050 6.443183 5.650730 43 H 4.968447 5.513429 7.241241 5.807177 3.512168 44 H 6.536302 4.479690 5.093003 7.346677 7.023278 45 H 6.383034 6.915053 8.653640 6.936386 4.881039 46 H 4.581095 5.184462 6.231680 4.661614 3.720912 47 H 8.327166 8.749884 10.467911 8.687139 6.895161 48 H 7.060793 7.478651 8.593742 7.022090 6.148115 16 17 18 19 20 16 C 0.000000 17 C 2.375382 0.000000 18 C 6.672171 6.865339 0.000000 19 C 1.387644 2.790740 8.034161 0.000000 20 C 2.761472 1.394666 8.200679 2.429792 0.000000 21 C 3.800765 4.347913 6.843603 4.568224 5.038439 22 C 6.695135 7.346360 1.374792 8.046322 8.609612 23 C 2.371649 2.392380 8.690392 1.389777 1.388856 24 C 7.943893 7.843427 1.474326 9.299938 9.214840 25 C 4.953911 4.414672 7.272383 5.638778 5.156442 26 C 9.164202 9.208025 2.517866 10.533041 10.575234 27 C 8.136680 7.617890 2.489454 9.446285 8.995335 28 C 10.358385 10.201539 3.790217 11.721029 11.583095 29 C 9.457985 8.786639 3.771766 10.751195 10.154827 30 C 10.498697 10.020963 4.287516 11.828735 11.400566 31 C 11.844955 11.239405 5.719775 13.161167 12.610171 32 H 2.751613 3.860722 4.323068 3.980516 4.827966 33 H 4.150566 4.513029 3.633400 5.486762 5.771255 34 H 2.903243 4.139551 4.798065 4.182496 5.135131 35 H 4.583661 3.868035 4.123077 5.606908 5.022292 36 H 3.393729 3.025667 5.370656 4.178270 3.871561 37 H 4.566233 4.652266 4.315234 5.529646 5.599727 38 H 4.050968 2.939524 4.955492 5.114438 4.264008 39 H 3.355519 1.083147 6.665377 3.873829 2.150875 40 H 2.155725 3.873646 8.679152 1.082963 3.415664 41 H 3.845182 2.168335 8.974034 3.404586 1.083805 42 H 3.720489 4.825532 7.117558 4.412723 5.393026 43 H 7.616035 8.387780 2.218605 8.955294 9.637045 44 H 5.845706 4.975977 7.978407 6.429940 5.628222 45 H 9.293267 9.603298 2.749720 10.662545 10.943129 46 H 7.370570 6.655292 2.676403 8.637097 8.022843 47 H 11.291889 11.233053 4.665254 12.662463 12.612771 48 H 9.791309 8.862795 4.638734 11.031596 10.199899 21 22 23 24 25 21 C 0.000000 22 C 6.931674 0.000000 23 C 5.113075 8.891637 0.000000 24 C 7.811734 2.546035 9.844653 0.000000 25 C 2.096024 7.722745 5.703315 7.934739 0.000000 26 C 8.878084 3.039851 11.151993 1.406615 9.072606 27 C 7.932982 3.785512 9.800953 1.406131 7.695492 28 C 9.897727 4.425808 12.257024 2.431695 9.874961 29 C 9.056684 4.970533 11.036905 2.431473 8.621730 30 C 9.985872 5.236796 12.213004 2.813380 9.676178 31 C 11.202827 6.645461 13.485341 4.245655 10.739325 32 H 4.984615 4.229447 4.850658 5.704852 6.081554 33 H 3.213272 3.872527 6.152425 4.640091 3.882096 34 H 2.658104 4.648043 5.125824 6.047909 4.151285 35 H 6.442130 4.885106 5.763149 4.930386 6.571799 36 H 6.201713 5.795257 4.354216 6.425399 6.644734 37 H 7.049378 4.632374 5.964254 5.385637 7.642783 38 H 3.708156 5.715115 5.167141 5.628253 3.180335 39 H 4.728667 7.336723 3.378209 7.474742 4.353961 40 H 5.075896 8.539813 2.164769 10.009239 6.381717 41 H 5.823423 9.484799 2.146076 9.893514 5.627520 42 H 1.080789 6.999066 5.191670 8.203544 3.154895 43 H 7.678161 1.079815 9.863851 2.953145 8.536688 44 H 3.140448 8.542319 6.306034 8.498336 1.081033 45 H 9.060978 2.743558 11.398188 2.166727 9.482946 46 H 7.309389 4.048447 8.894549 2.149021 6.964499 47 H 10.762759 5.086155 13.248400 3.414352 10.799880 48 H 9.356604 5.911231 11.186205 3.414151 8.689673 26 27 28 29 30 26 C 0.000000 27 C 2.418458 0.000000 28 C 1.387764 2.793944 0.000000 29 C 2.792986 1.388808 2.429692 0.000000 30 C 2.418937 2.419451 1.406163 1.405050 0.000000 31 C 3.728166 3.729982 2.459666 2.460675 1.432276 32 H 6.831666 6.155699 8.100934 7.537670 8.417962 33 H 5.742634 4.915857 6.833267 6.152460 7.017356 34 H 7.093092 6.482579 8.303838 7.787368 8.618531 35 H 6.263370 4.731973 7.208663 5.920506 7.069006 36 H 7.716995 6.403520 8.781026 7.647269 8.758352 37 H 6.538278 5.596862 7.644396 6.853036 7.789479 38 H 6.966414 5.252632 7.810911 6.323184 7.537842 39 H 8.868588 7.069989 9.754496 8.146229 9.440087 40 H 11.183261 10.264901 12.420342 11.597312 12.618439 41 H 11.278520 9.545594 12.214703 10.628252 11.925932 42 H 9.202060 8.488184 10.303260 9.669136 10.523419 43 H 2.931359 4.329026 4.270310 5.332480 5.316119 44 H 9.633405 8.108011 10.322174 8.909373 9.995839 45 H 1.084670 3.407923 2.132980 3.877547 3.394795 46 H 3.396731 1.083373 3.877255 2.149608 3.404425 47 H 2.149400 3.878395 1.084462 3.411921 2.160483 48 H 3.877528 2.150189 3.412009 1.084549 2.159276 31 32 33 34 35 31 C 0.000000 32 H 9.821255 0.000000 33 H 8.332822 3.268313 0.000000 34 H 9.977812 2.630012 1.779163 0.000000 35 H 8.314538 3.063960 4.268555 4.763708 0.000000 36 H 10.041920 2.503588 4.731878 4.557194 1.775889 37 H 9.104548 2.482499 4.865581 4.902413 1.774193 38 H 8.701323 4.050282 2.602672 3.472861 3.495390 39 H 10.589687 4.318299 4.553056 4.598641 3.559477 40 H 13.977722 4.507133 6.161590 4.661477 6.477337 41 H 13.073346 5.805747 6.626706 6.135672 5.582266 42 H 11.787431 4.945798 3.599281 2.560127 6.873290 43 H 6.654440 5.163632 4.722355 5.438237 5.937999 44 H 10.959481 7.015358 4.777001 5.203691 7.173550 45 H 4.590703 6.866175 5.957839 7.124361 6.723535 46 H 4.607431 5.586116 4.420116 5.970397 3.881567 47 H 2.679909 8.979902 7.725901 9.147261 8.225553 48 H 2.681593 8.063849 6.633317 8.302048 6.139149 36 37 38 39 40 36 H 0.000000 37 H 1.772117 0.000000 38 H 4.006835 4.832015 0.000000 39 H 3.170134 4.716937 2.453473 0.000000 40 H 4.983102 6.176866 6.090486 4.956700 0.000000 41 H 4.536094 6.303167 4.814101 2.502485 4.303043 42 H 6.462091 7.223556 4.535109 5.383066 4.702990 43 H 6.827273 5.587747 6.715003 8.399735 9.380447 44 H 7.335473 8.393815 3.708182 4.752700 7.207515 45 H 8.023183 6.742535 7.501847 9.375139 11.223739 46 H 5.577905 4.991477 4.334023 6.050887 9.508772 47 H 9.764537 8.554766 8.843977 10.812540 13.323669 48 H 7.895536 7.270692 6.397372 8.116066 11.936141 41 42 43 44 45 41 H 0.000000 42 H 6.266913 0.000000 43 H 10.531221 7.674436 0.000000 44 H 5.915274 4.170253 9.357588 0.000000 45 H 11.716634 9.262450 2.271300 10.126151 0.000000 46 H 8.527231 7.929303 4.798571 7.353373 4.300651 47 H 13.265761 11.121150 4.720533 11.253468 2.456144 48 H 10.570416 10.059688 6.353304 8.856490 4.962064 46 47 48 46 H 0.000000 47 H 4.961713 0.000000 48 H 2.482050 4.307278 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694219 0.0623523 0.0590707 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.4918481957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000694 -0.000494 -0.001725 Rot= 1.000000 -0.000012 0.000050 -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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3502 3072. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2583 206. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496815 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000023866 0.000000697 -0.000041061 2 9 0.000026454 0.000007966 0.000035821 3 9 0.000101868 0.000024480 0.000030206 4 8 -0.000026147 0.000078529 0.000031589 5 7 0.000015152 -0.000111004 0.000065418 6 7 -0.000056357 -0.000078274 0.000102547 7 7 -0.000172343 0.000052392 0.000025031 8 7 0.000224729 -0.000208383 -0.000073015 9 7 -0.000051460 -0.000023431 0.000019057 10 6 0.000044213 0.000034484 -0.000033560 11 6 0.000018092 -0.000039215 -0.000022170 12 6 -0.000001633 0.000047176 0.000039474 13 6 -0.000023401 -0.000011330 -0.000022502 14 6 -0.000001652 -0.000064008 -0.000056339 15 6 -0.000013636 0.000052236 -0.000002536 16 6 -0.000038048 -0.000007351 -0.000012865 17 6 -0.000034662 0.000022480 -0.000023341 18 6 -0.000008627 0.000024875 0.000037831 19 6 0.000062074 0.000013358 0.000030227 20 6 0.000028119 -0.000007147 0.000034588 21 6 -0.000073658 -0.000038538 0.000153702 22 6 0.000065695 0.000003837 -0.000004232 23 6 -0.000140581 -0.000030107 -0.000078861 24 6 0.000064311 -0.000019672 0.000034960 25 6 0.000029464 0.000269924 -0.000190814 26 6 0.000018775 0.000028283 -0.000039276 27 6 0.000011157 0.000036482 -0.000106941 28 6 -0.000082646 -0.000027773 0.000025240 29 6 -0.000021285 -0.000032370 0.000079303 30 6 0.000011443 0.000011777 -0.000050385 31 6 0.000060512 0.000035414 -0.000014828 32 1 0.000004585 -0.000006845 0.000023327 33 1 0.000008967 -0.000006686 0.000003769 34 1 -0.000031853 -0.000020102 -0.000000253 35 1 -0.000006466 0.000015889 0.000029853 36 1 0.000012276 -0.000012470 -0.000002032 37 1 -0.000005852 -0.000003487 -0.000007212 38 1 -0.000016198 -0.000002997 -0.000055114 39 1 0.000023620 0.000011281 0.000022963 40 1 -0.000008235 -0.000002859 -0.000003337 41 1 -0.000014621 -0.000001613 -0.000002810 42 1 -0.000019237 -0.000028388 0.000018383 43 1 0.000029122 -0.000007220 -0.000005461 44 1 0.000000764 0.000018046 -0.000025664 45 1 -0.000008744 -0.000007494 0.000029396 46 1 -0.000003100 -0.000003086 0.000019163 47 1 0.000017412 0.000002221 0.000003231 48 1 0.000005504 0.000010025 -0.000020470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269924 RMS 0.000056697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257529 RMS 0.000037877 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= -7.37D-06 DEPred=-7.74D-06 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 4.3729D-01 1.0210D-01 Trust test= 9.51D-01 RLast= 3.40D-02 DXMaxT set to 2.60D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00386 0.00622 0.00690 0.00751 Eigenvalues --- 0.00945 0.01094 0.01167 0.01443 0.01569 Eigenvalues --- 0.01587 0.01655 0.01658 0.01713 0.01734 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02113 0.02114 0.02129 0.02131 0.02139 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02294 0.02415 0.02433 Eigenvalues --- 0.02498 0.02507 0.02845 0.03775 0.04746 Eigenvalues --- 0.04863 0.05116 0.05469 0.05520 0.05608 Eigenvalues --- 0.05796 0.06569 0.07525 0.09320 0.12844 Eigenvalues --- 0.14244 0.15947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16008 0.16032 0.16197 0.16972 Eigenvalues --- 0.17428 0.19003 0.19157 0.21784 0.22210 Eigenvalues --- 0.22485 0.22869 0.23189 0.23615 0.23758 Eigenvalues --- 0.24151 0.24449 0.24592 0.24775 0.24980 Eigenvalues --- 0.24997 0.25000 0.25000 0.25090 0.25172 Eigenvalues --- 0.25678 0.26837 0.27700 0.28325 0.28652 Eigenvalues --- 0.29583 0.30906 0.31857 0.32311 0.34418 Eigenvalues --- 0.34453 0.34532 0.34626 0.34805 0.35075 Eigenvalues --- 0.35275 0.35344 0.35422 0.35438 0.35528 Eigenvalues --- 0.35588 0.35611 0.35643 0.35861 0.35939 Eigenvalues --- 0.36043 0.38153 0.40582 0.41119 0.41763 Eigenvalues --- 0.42362 0.42426 0.43099 0.44664 0.45114 Eigenvalues --- 0.45766 0.46097 0.46537 0.46719 0.46855 Eigenvalues --- 0.47054 0.47556 0.47708 0.48417 0.50703 Eigenvalues --- 0.51574 0.52196 0.53608 0.54428 0.58835 Eigenvalues --- 0.60744 0.64404 1.25188 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.88378064D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86472 0.16479 0.01348 -0.04873 0.01318 RFO-DIIS coefs: -0.00744 Iteration 1 RMS(Cart)= 0.00269570 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00003 0.00004 0.00001 3.34199 R2 3.26036 0.00006 -0.00006 0.00031 0.00025 3.26060 R3 2.57560 0.00004 -0.00004 0.00014 0.00011 2.57571 R4 2.54661 -0.00011 0.00008 -0.00033 -0.00025 2.54636 R5 2.67162 0.00002 0.00004 -0.00010 -0.00006 2.67156 R6 1.84839 0.00000 -0.00001 0.00002 0.00002 1.84841 R7 2.57421 0.00016 -0.00003 0.00024 0.00021 2.57442 R8 2.75417 -0.00003 -0.00001 -0.00004 -0.00005 2.75412 R9 2.54796 -0.00004 -0.00002 0.00004 0.00001 2.54797 R10 2.45382 -0.00007 0.00005 -0.00022 -0.00017 2.45365 R11 2.61621 0.00002 0.00002 -0.00007 -0.00005 2.61615 R12 2.50828 -0.00003 -0.00001 0.00001 -0.00000 2.50828 R13 2.50636 0.00004 0.00003 -0.00009 -0.00005 2.50631 R14 2.56735 -0.00001 0.00004 -0.00014 -0.00010 2.56725 R15 2.19975 -0.00006 0.00002 -0.00008 -0.00007 2.19968 R16 2.97134 0.00012 -0.00010 0.00045 0.00035 2.97169 R17 2.93937 -0.00001 -0.00006 0.00004 -0.00002 2.93936 R18 2.91481 0.00001 0.00005 -0.00009 -0.00004 2.91478 R19 2.90959 0.00007 0.00003 0.00009 0.00012 2.90971 R20 2.85723 0.00004 -0.00001 0.00008 0.00007 2.85731 R21 2.06651 0.00002 -0.00002 0.00013 0.00010 2.06662 R22 2.06339 0.00001 0.00001 0.00001 0.00002 2.06340 R23 2.05842 0.00002 -0.00002 0.00010 0.00008 2.05849 R24 2.64188 -0.00000 0.00003 -0.00007 -0.00004 2.64184 R25 2.64658 -0.00001 0.00002 -0.00008 -0.00007 2.64652 R26 2.06078 -0.00002 0.00003 -0.00010 -0.00007 2.06071 R27 2.06495 -0.00001 -0.00002 0.00003 0.00001 2.06496 R28 2.06614 -0.00000 -0.00001 0.00002 0.00002 2.06616 R29 2.62227 -0.00003 0.00001 -0.00006 -0.00005 2.62222 R30 2.63554 -0.00000 0.00000 -0.00000 0.00000 2.63554 R31 2.04685 0.00000 -0.00001 0.00003 0.00002 2.04687 R32 2.59798 -0.00004 0.00001 -0.00005 -0.00004 2.59794 R33 2.78607 0.00003 -0.00001 0.00005 0.00005 2.78612 R34 2.62630 0.00004 -0.00002 0.00009 0.00007 2.62637 R35 2.04650 0.00000 0.00000 -0.00000 -0.00000 2.04650 R36 2.62456 0.00000 -0.00001 0.00000 -0.00000 2.62455 R37 2.04810 0.00001 -0.00000 0.00001 0.00001 2.04810 R38 2.04239 0.00003 -0.00002 0.00011 0.00009 2.04248 R39 2.04055 0.00002 -0.00000 0.00002 0.00002 2.04058 R40 2.65812 -0.00003 0.00003 -0.00015 -0.00012 2.65800 R41 2.65720 0.00005 0.00001 0.00000 0.00002 2.65722 R42 2.04286 0.00003 -0.00001 0.00008 0.00007 2.04292 R43 2.62249 -0.00005 0.00000 -0.00007 -0.00007 2.62243 R44 2.04973 0.00003 -0.00002 0.00013 0.00010 2.04983 R45 2.62447 -0.00003 -0.00000 -0.00001 -0.00002 2.62445 R46 2.04728 -0.00001 -0.00001 0.00002 0.00002 2.04729 R47 2.65726 0.00003 0.00002 -0.00003 -0.00002 2.65725 R48 2.04934 0.00002 -0.00001 0.00005 0.00005 2.04938 R49 2.65516 -0.00001 0.00002 -0.00008 -0.00006 2.65510 R50 2.04950 0.00002 -0.00001 0.00006 0.00005 2.04956 R51 2.70661 0.00001 -0.00003 0.00011 0.00009 2.70669 A1 1.55603 0.00004 0.00002 0.00006 0.00008 1.55611 A2 1.87823 0.00007 -0.00012 0.00054 0.00042 1.87866 A3 2.09975 0.00003 -0.00008 0.00027 0.00019 2.09994 A4 1.90592 -0.00003 0.00009 -0.00027 -0.00018 1.90573 A5 2.27720 0.00001 -0.00001 0.00002 0.00001 2.27720 A6 1.96408 0.00008 -0.00006 0.00034 0.00028 1.96436 A7 1.79126 0.00015 -0.00012 0.00066 0.00054 1.79179 A8 1.79137 0.00026 -0.00012 0.00088 0.00076 1.79213 A9 1.87007 0.00004 -0.00003 0.00040 0.00037 1.87044 A10 1.90414 -0.00000 -0.00012 0.00025 0.00013 1.90427 A11 1.93130 -0.00001 0.00002 -0.00000 0.00002 1.93132 A12 1.91945 -0.00002 -0.00015 0.00015 0.00000 1.91945 A13 1.90870 0.00000 0.00020 -0.00043 -0.00023 1.90846 A14 1.92930 -0.00001 0.00007 -0.00035 -0.00028 1.92902 A15 1.94330 0.00002 0.00015 -0.00012 0.00004 1.94334 A16 1.97744 0.00000 -0.00013 0.00026 0.00013 1.97757 A17 1.85253 -0.00001 -0.00003 -0.00001 -0.00004 1.85249 A18 1.91743 -0.00001 -0.00001 0.00006 0.00005 1.91748 A19 1.89859 0.00000 0.00003 0.00006 0.00009 1.89868 A20 1.87054 -0.00002 -0.00001 -0.00028 -0.00029 1.87025 A21 1.95476 -0.00000 -0.00015 0.00028 0.00013 1.95490 A22 1.89020 -0.00000 -0.00004 0.00014 0.00010 1.89030 A23 1.87408 0.00001 0.00007 -0.00011 -0.00004 1.87404 A24 1.89389 -0.00001 0.00004 -0.00019 -0.00015 1.89374 A25 1.94205 -0.00001 0.00010 -0.00027 -0.00017 1.94188 A26 1.90786 0.00001 -0.00002 0.00016 0.00014 1.90800 A27 2.14733 -0.00006 0.00003 -0.00019 -0.00016 2.14718 A28 2.10843 0.00004 -0.00001 0.00009 0.00008 2.10851 A29 2.02740 0.00002 -0.00002 0.00010 0.00008 2.02748 A30 1.92481 -0.00005 0.00012 -0.00056 -0.00044 1.92437 A31 1.93240 0.00003 0.00003 0.00010 0.00012 1.93252 A32 1.91884 0.00001 -0.00003 0.00015 0.00012 1.91896 A33 1.90001 0.00001 -0.00003 0.00011 0.00009 1.90010 A34 1.89654 0.00001 -0.00006 0.00017 0.00011 1.89665 A35 1.89048 -0.00002 -0.00003 0.00004 0.00001 1.89049 A36 1.97885 -0.00007 0.00002 -0.00020 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-0.00034 -0.00030 3.14104 D98 -0.00230 0.00000 0.00001 0.00002 0.00004 -0.00226 D99 -0.00131 -0.00000 0.00001 -0.00012 -0.00011 -0.00142 D100 3.13824 0.00001 -0.00002 0.00024 0.00022 3.13847 D101 -3.13632 -0.00000 -0.00002 0.00005 0.00003 -3.13629 D102 0.01246 -0.00000 -0.00003 0.00003 0.00001 0.01246 D103 0.00450 -0.00000 -0.00000 -0.00011 -0.00012 0.00438 D104 -3.12991 -0.00000 -0.00001 -0.00013 -0.00014 -3.13004 D105 3.13715 -0.00000 0.00003 -0.00007 -0.00005 3.13710 D106 -0.00244 0.00000 0.00003 -0.00006 -0.00003 -0.00248 D107 -0.00369 0.00000 0.00001 0.00009 0.00009 -0.00359 D108 3.13990 0.00000 0.00001 0.00010 0.00011 3.14001 D109 -0.00230 0.00000 -0.00000 0.00007 0.00007 -0.00223 D110 -3.14041 -0.00000 0.00000 0.00001 0.00001 -3.14041 D111 3.13222 0.00000 0.00000 0.00009 0.00009 3.13231 D112 -0.00590 0.00000 0.00001 0.00002 0.00003 -0.00587 D113 0.00068 -0.00000 -0.00000 -0.00002 -0.00002 0.00066 D114 -3.13986 0.00000 -0.00000 0.00000 -0.00000 -3.13986 D115 3.14025 -0.00000 -0.00001 -0.00003 -0.00004 3.14021 D116 -0.00030 -0.00000 -0.00001 -0.00001 -0.00002 -0.00031 D117 -0.00079 0.00000 0.00001 -0.00000 0.00000 -0.00079 D118 -3.14105 -0.00000 0.00001 -0.00009 -0.00007 -3.14113 D119 3.13734 0.00000 0.00000 0.00006 0.00007 3.13741 D120 -0.00292 -0.00000 0.00001 -0.00002 -0.00001 -0.00293 D121 0.00159 -0.00000 -0.00000 -0.00002 -0.00002 0.00157 D122 -3.14133 0.00000 -0.00001 0.00006 0.00005 -3.14128 D123 -3.14104 -0.00000 -0.00000 -0.00005 -0.00005 -3.14109 D124 -0.00078 0.00000 -0.00001 0.00004 0.00003 -0.00075 Item Value Threshold Converged? Maximum Force 0.000258 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.012518 0.000006 NO RMS Displacement 0.002696 0.000004 NO Predicted change in Energy=-9.407966D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753333 -1.796652 2.574785 2 9 0 -3.571225 -1.094583 1.760682 3 9 0 -7.055180 -1.117321 -1.389679 4 8 0 -0.881806 0.250654 -1.297395 5 7 0 -2.099870 2.062516 0.693424 6 7 0 1.546273 -1.030122 0.246950 7 7 0 -1.780618 2.764828 -0.429415 8 7 0 -3.433297 3.811134 0.709491 9 7 0 8.646665 1.039347 -1.643120 10 6 0 -1.567768 -0.225820 -0.156758 11 6 0 -0.895558 -1.586718 0.254342 12 6 0 -1.420419 0.808969 0.995152 13 6 0 -3.056598 -0.468084 -0.478925 14 6 0 -0.814424 -2.555056 -0.940054 15 6 0 0.474477 -1.415108 0.870592 16 6 0 -3.984910 -0.887330 0.478613 17 6 0 -3.549327 -0.281277 -1.776482 18 6 0 2.658380 -1.000910 1.070936 19 6 0 -5.327081 -1.112431 0.207700 20 6 0 -4.888911 -0.494274 -2.100892 21 6 0 -3.087146 2.703269 1.351234 22 6 0 2.416056 -1.384306 2.368734 23 6 0 -5.756695 -0.906414 -1.097892 24 6 0 3.951556 -0.572876 0.506852 25 6 0 -2.610899 3.798800 -0.371765 26 6 0 5.140813 -0.622936 1.256219 27 6 0 4.008910 -0.098695 -0.815680 28 6 0 6.347332 -0.209557 0.709209 29 6 0 5.211332 0.316537 -1.372930 30 6 0 6.392348 0.265368 -0.613550 31 6 0 7.635728 0.692435 -1.182024 32 1 0 -1.541152 -2.025522 1.020262 33 1 0 -0.358625 1.020040 1.137641 34 1 0 -1.839950 0.427228 1.925129 35 1 0 -0.158751 -2.149356 -1.711186 36 1 0 -1.804855 -2.722143 -1.370386 37 1 0 -0.415047 -3.518729 -0.612529 38 1 0 -1.051641 1.211520 -1.365507 39 1 0 -2.850536 0.032289 -2.542378 40 1 0 -6.007101 -1.435208 0.986286 41 1 0 -5.258869 -0.346420 -3.108818 42 1 0 -3.508778 2.336760 2.276493 43 1 0 3.104156 -1.442605 3.198882 44 1 0 -2.615298 4.565675 -1.133732 45 1 0 5.130193 -0.993986 2.275453 46 1 0 3.094958 -0.060239 -1.396133 47 1 0 7.257943 -0.253884 1.296520 48 1 0 5.243479 0.682005 -2.393573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456172 0.000000 3 F 8.783583 4.697152 0.000000 4 O 4.675352 4.288878 6.323798 0.000000 5 N 5.154945 3.642965 6.245461 2.954637 0.000000 6 N 2.575876 5.337071 8.756206 3.149755 4.801885 7 N 6.021065 4.785170 6.619229 2.807547 1.362326 8 N 7.242545 5.018973 6.466392 4.818165 2.199081 9 N 9.388200 12.861429 15.851289 9.567305 11.045104 10 C 3.913611 2.906057 5.694432 1.413727 2.498484 11 C 2.854360 3.109735 6.392501 2.404997 3.867824 12 C 3.742953 2.972459 6.414714 2.420246 1.457420 13 C 5.060219 2.381845 4.152064 2.432323 2.948502 14 C 3.922644 4.126368 6.419991 2.829177 5.063851 15 C 1.768505 4.154841 7.867226 3.051956 4.330418 16 C 5.260394 1.363008 3.601384 3.752128 3.507294 17 C 6.304187 3.629529 3.624857 2.761909 3.700638 18 C 2.554207 6.268373 10.021049 4.439405 5.671686 19 C 6.560693 2.344164 2.353289 4.887104 4.553143 20 C 7.442652 4.124127 2.363627 4.154205 4.703630 21 C 6.041163 3.850410 6.152626 4.230139 1.348330 22 C 1.725437 6.025047 10.193196 5.195141 5.922907 23 C 7.527386 3.603212 1.347474 5.014294 5.039417 24 C 4.000326 7.644377 11.182195 5.224452 6.603018 25 C 7.163051 5.423537 6.704926 4.054120 2.100110 26 C 4.729293 8.739368 12.489493 6.599701 7.743118 27 C 4.997709 8.067706 11.125698 4.926784 6.653226 28 C 6.106724 10.013324 13.596202 7.516562 8.747445 29 C 6.318527 9.431018 12.350042 6.093963 7.795635 30 C 6.798228 10.332436 13.540687 7.306242 8.778136 31 C 8.226575 11.723854 14.803416 8.529764 10.008811 32 H 2.780932 2.352884 6.085815 3.314702 4.138966 33 H 3.351952 3.896230 7.469907 2.606736 2.077503 34 H 3.477472 2.310901 6.369632 3.366583 2.063691 35 H 4.396117 4.981104 6.980630 2.540488 5.223979 36 H 4.792206 3.946214 5.490149 3.113659 5.219129 37 H 3.806525 4.633582 7.103667 3.859425 5.974482 38 H 5.275693 4.630278 6.439454 0.978134 2.462148 39 H 6.520602 4.506170 4.508808 2.339565 3.893037 40 H 6.953951 2.578606 2.616244 5.858838 5.252266 41 H 8.399588 5.207679 2.603163 4.774561 5.499026 42 H 5.944717 3.470457 6.160233 4.901581 2.136900 43 H 2.457889 6.837416 11.152256 6.242718 6.756114 44 H 8.098147 6.428838 7.216267 4.653084 3.141652 45 H 4.459908 8.717213 12.725240 7.103415 8.007423 46 H 4.926107 7.448043 10.205036 3.990120 5.988202 47 H 6.806177 10.871665 14.588580 8.557948 9.659094 48 H 7.140710 9.905206 12.470060 6.237531 8.084561 6 7 8 9 10 6 N 0.000000 7 N 5.091888 0.000000 8 N 6.960447 2.263451 0.000000 9 N 7.633520 10.638543 12.615192 0.000000 10 C 3.241471 3.010585 4.530738 10.399257 0.000000 11 C 2.504475 4.492973 5.981980 10.077232 1.572550 12 C 3.569779 2.446328 3.625780 10.409597 1.555441 13 C 4.693528 3.475960 4.457123 11.857237 1.542433 14 C 3.050785 5.430971 7.078692 10.145256 2.570296 15 C 1.298418 4.924159 6.527654 8.895378 2.576941 16 C 5.537873 4.361385 4.736364 12.952626 2.585318 17 C 5.533551 3.771163 4.789713 12.268009 2.559913 18 C 1.384409 6.011367 7.771418 6.883916 4.468593 19 C 6.873959 5.293057 5.299029 14.259076 3.879606 20 C 6.871033 4.803860 5.343558 13.629870 3.857683 21 C 6.051960 2.209415 1.326281 12.223629 3.627962 22 C 2.320331 6.531234 7.997538 7.796766 4.857062 23 C 7.426792 5.452895 5.560581 14.544415 4.346958 24 C 2.462115 6.698857 8.590499 5.409777 5.569898 25 C 6.401826 1.327324 1.358531 11.660346 4.163162 26 C 3.755682 7.888252 9.668261 4.843588 6.867261 27 C 2.839247 6.470518 8.543967 4.846500 5.616910 28 C 4.892564 8.729663 10.574814 3.518542 7.962348 29 C 4.227312 7.468046 9.553968 3.520932 6.908649 30 C 5.089519 8.548601 10.529302 2.596344 7.988327 31 C 6.487730 9.671030 11.654503 1.164023 9.305843 32 H 3.334820 5.010624 6.143561 10.967162 2.150584 33 H 2.936857 2.742629 4.174582 9.424873 2.165563 34 H 4.050514 3.318399 3.932856 11.093971 2.198820 35 H 2.827381 5.331284 7.218710 9.365244 2.846325 36 H 4.087636 5.567124 7.047087 11.111141 2.785809 37 H 3.283084 6.432838 8.036447 10.195724 3.518486 38 H 3.791324 1.954595 4.090953 9.703806 1.947667 39 H 5.314226 3.616090 5.019356 11.576202 2.720900 40 H 7.600274 6.124351 5.850230 15.092052 4.740975 41 H 7.618306 5.381198 5.932744 14.051067 4.727941 42 H 6.403786 3.239092 2.152899 12.837501 4.031755 43 H 3.363189 7.397841 8.748551 7.766882 5.879436 44 H 7.109002 2.106135 2.153120 11.812124 5.001022 45 H 4.118327 8.318913 9.943581 5.644043 7.167177 46 H 2.457402 5.717236 7.876503 5.664939 4.827472 47 H 5.858952 9.684372 11.453017 3.498925 8.944606 48 H 4.855211 7.585118 9.731747 3.503219 7.226381 11 12 13 14 15 11 C 0.000000 12 C 2.561951 0.000000 13 C 2.541479 2.545752 0.000000 14 C 1.539754 3.927966 3.097651 0.000000 15 C 1.512023 2.924494 3.896992 2.497837 0.000000 16 C 3.175458 3.117829 1.398002 3.853039 4.507586 17 C 3.587605 3.660990 1.400476 3.653681 4.948088 18 C 3.693301 4.462959 5.945330 4.303466 2.231844 19 C 4.457075 4.424237 2.457993 4.874688 5.847147 20 C 4.763132 4.828497 2.447210 4.711244 6.200290 21 C 4.940670 2.548166 3.661679 6.169704 5.466005 22 C 3.934261 4.627712 6.236872 4.770192 2.452571 23 C 5.091365 5.111425 2.804599 5.212387 6.554480 24 C 4.958443 5.568307 7.077921 5.360703 3.596073 25 C 5.686669 3.496398 4.291437 6.627350 6.184484 26 C 6.194386 6.720734 8.380469 6.634874 4.748782 27 C 5.235740 5.794875 7.083168 5.414215 4.131425 28 C 7.386674 7.839459 9.482216 7.714414 5.997485 29 C 6.600341 7.059067 8.353056 6.689033 5.519944 30 C 7.569481 7.995170 9.478326 7.745899 6.328339 31 C 8.946538 9.314906 10.778080 9.055927 7.741995 32 H 1.093606 2.837172 2.640029 2.156706 2.111343 33 H 2.804229 1.091907 3.479491 4.160034 2.587531 34 H 2.781975 1.089307 2.839242 4.260869 3.140514 35 H 2.173188 4.203303 3.569687 1.090479 2.757839 36 H 2.180768 4.267589 2.728067 1.092729 3.453358 37 H 2.171411 4.724869 4.037584 1.093362 2.723256 38 H 3.237037 2.422964 2.761694 3.797944 3.772049 39 H 3.776872 3.893917 2.133231 3.661632 4.979863 40 H 5.165904 5.106277 3.433313 5.650553 6.482642 41 H 5.646916 5.736828 3.432365 5.416152 7.060387 42 H 5.129492 2.887425 3.957771 6.444811 5.649725 43 H 4.968783 5.513419 7.240915 5.807203 3.512392 44 H 6.537293 4.480260 5.095317 7.347481 7.023802 45 H 6.383252 6.913779 8.653712 6.936490 4.881257 46 H 4.580221 5.182894 6.232917 4.659977 3.720300 47 H 8.327194 8.748396 10.468421 8.686815 6.895307 48 H 7.060194 7.477106 8.595340 7.020646 6.147848 16 17 18 19 20 16 C 0.000000 17 C 2.375392 0.000000 18 C 6.670610 6.867407 0.000000 19 C 1.387620 2.790736 8.032758 0.000000 20 C 2.761442 1.394667 8.202364 2.429755 0.000000 21 C 3.802611 4.347842 6.841825 4.569961 5.038632 22 C 6.692675 7.347468 1.374770 8.043640 8.610009 23 C 2.371699 2.392437 8.690582 1.389814 1.388854 24 C 7.942744 7.846139 1.474351 9.299125 9.217395 25 C 4.956901 4.415983 7.272132 5.642129 5.158460 26 C 9.162609 9.210459 2.517870 10.531658 10.577435 27 C 8.136234 7.621248 2.489427 9.446465 8.998860 28 C 10.357016 10.204297 3.790179 11.720010 11.585806 29 C 9.457715 8.790300 3.771699 10.751674 10.158851 30 C 10.498048 10.024377 4.287595 11.828686 11.404212 31 C 11.844518 11.243085 5.719899 13.161433 12.614246 32 H 2.749694 3.859655 4.323016 3.978348 4.826367 33 H 4.149979 4.512884 3.631942 5.486145 5.771026 34 H 2.901952 4.138342 4.796269 4.180932 5.133632 35 H 4.585567 3.871691 4.122542 5.609722 5.026488 36 H 3.396760 3.027528 5.370583 4.181819 3.874073 37 H 4.567141 4.653988 4.315023 5.530925 5.601608 38 H 4.050928 2.938670 4.959370 5.114208 4.263235 39 H 3.355428 1.083157 6.668710 3.873834 2.151082 40 H 2.155727 3.873641 8.676770 1.082963 3.415607 41 H 3.845155 2.168385 8.976721 3.404514 1.083809 42 H 3.722074 4.825181 7.115282 4.413961 5.392683 43 H 7.613347 8.388788 2.218550 8.952204 9.637223 44 H 5.848997 4.977799 7.978666 6.433825 5.630969 45 H 9.291131 9.605218 2.749686 10.660405 10.944614 46 H 7.370433 6.658832 2.676171 8.637716 8.026658 47 H 11.290348 11.235710 4.665289 12.661179 12.615319 48 H 9.791600 8.866913 4.638724 11.032831 10.204638 21 22 23 24 25 21 C 0.000000 22 C 6.930282 0.000000 23 C 5.114149 8.890429 0.000000 24 C 7.809574 2.546132 9.845638 0.000000 25 C 2.096599 7.723030 5.706341 7.934062 0.000000 26 C 8.875358 3.040013 11.152483 1.406552 9.071445 27 C 7.930986 3.785561 9.803015 1.406139 7.694764 28 C 9.894753 4.425946 12.258006 2.431603 9.873467 29 C 9.054408 4.970563 11.039423 2.431393 8.620660 30 C 9.983213 5.237017 12.215027 2.813435 9.674815 31 C 11.200040 6.645729 13.487787 4.245755 10.737755 32 H 4.986091 4.229542 4.848689 5.704701 6.083159 33 H 3.213054 3.872379 6.152072 4.638204 3.882339 34 H 2.658048 4.646722 5.124270 6.045930 4.151817 35 H 6.442196 4.884739 5.766976 4.929463 6.571730 36 H 6.203756 5.795421 4.357541 6.424924 6.646025 37 H 7.050514 4.632368 5.965985 5.385006 7.643688 38 H 3.708002 5.719072 5.166700 5.632209 3.180067 39 H 4.727614 7.339124 3.378382 7.478802 4.353803 40 H 5.078023 8.536002 2.164746 10.007414 6.385400 41 H 5.823147 9.486055 2.145983 9.897286 5.629037 42 H 1.080836 6.997034 5.192089 8.200865 3.155475 43 H 7.676868 1.079827 9.862274 2.953225 8.537195 44 H 3.141059 8.543071 6.309788 8.498223 1.081069 45 H 9.058066 2.743646 11.397871 2.166672 9.481723 46 H 7.307764 4.048245 8.897006 2.148932 6.964073 47 H 10.759583 5.086391 13.249143 3.414312 10.798216 48 H 9.354593 5.911305 11.189535 3.414126 8.688692 26 27 28 29 30 26 C 0.000000 27 C 2.418429 0.000000 28 C 1.387729 2.793886 0.000000 29 C 2.792850 1.388800 2.429522 0.000000 30 C 2.418979 2.419540 1.406155 1.405018 0.000000 31 C 3.728248 3.730135 2.459739 2.460781 1.432321 32 H 6.831661 6.155204 8.100782 7.537152 8.417716 33 H 5.740840 4.913491 6.831202 6.149984 7.015114 34 H 7.090934 6.480571 8.301540 7.785245 8.616370 35 H 6.262653 4.730384 7.207652 5.918854 7.067714 36 H 7.716737 6.402347 8.780431 7.645944 8.757406 37 H 6.537998 5.595471 7.643781 6.851541 7.788454 38 H 6.970306 5.256249 7.814647 6.326601 7.541459 39 H 8.872447 7.074648 9.758693 8.151203 9.444871 40 H 11.180726 10.264201 12.418173 11.596886 12.617360 41 H 11.281994 9.550475 12.218837 10.633810 11.931115 42 H 9.198705 8.485789 10.299661 9.666432 10.520233 43 H 2.931513 4.329132 4.270488 5.332564 5.316391 44 H 9.632799 8.107875 10.321241 8.908901 9.995044 45 H 1.084725 3.407921 2.133044 3.877467 3.394900 46 H 3.396634 1.083381 3.877203 2.149776 3.404591 47 H 2.149433 3.878361 1.084486 3.411739 2.160381 48 H 3.877421 2.150209 3.411837 1.084578 2.159159 31 32 33 34 35 31 C 0.000000 32 H 9.821023 0.000000 33 H 8.330537 3.269189 0.000000 34 H 9.975632 2.631358 1.779295 0.000000 35 H 8.313224 3.063851 4.266243 4.763193 0.000000 36 H 10.040888 2.504001 4.731354 4.558530 1.775920 37 H 9.103473 2.482698 4.864843 4.903125 1.774238 38 H 8.704798 4.050921 2.604359 3.473447 3.494601 39 H 10.594720 4.317578 4.552781 4.597378 3.563167 40 H 13.976954 4.504922 6.160880 4.659962 6.479936 41 H 13.079082 5.804317 6.626615 6.134180 5.587053 42 H 11.784106 4.947643 3.599195 2.560225 6.873827 43 H 6.654763 5.163823 4.722730 5.437179 5.937577 44 H 10.958461 7.016934 4.777368 5.204281 7.173543 45 H 4.590846 6.866325 5.956344 7.122182 6.723176 46 H 4.607706 5.585232 4.417493 5.968394 3.879470 47 H 2.679817 8.979927 7.724003 9.144984 8.224746 48 H 2.681570 8.063262 6.630785 8.300065 6.137291 36 37 38 39 40 36 H 0.000000 37 H 1.772135 0.000000 38 H 4.005130 4.831924 0.000000 39 H 3.170790 4.718650 2.451864 0.000000 40 H 4.986880 6.178053 6.090377 4.956705 0.000000 41 H 4.538328 6.305364 4.813219 2.502867 4.302927 42 H 6.464950 7.225260 4.535179 5.381951 4.704679 43 H 6.827431 5.587659 6.719276 8.402127 9.376068 44 H 7.336561 8.394662 3.707978 4.753022 7.211755 45 H 8.023314 6.742734 7.505726 9.378527 11.220337 46 H 5.576250 4.989521 4.337348 6.055686 9.508624 47 H 9.764169 8.554440 8.847767 10.816671 13.321155 48 H 7.893931 7.268920 6.400456 8.121413 11.936565 41 42 43 44 45 41 H 0.000000 42 H 6.266087 0.000000 43 H 10.532278 7.672372 0.000000 44 H 5.917611 4.170852 9.358586 0.000000 45 H 11.719314 9.258817 2.271301 10.125463 0.000000 46 H 8.532386 7.927365 4.798456 7.353568 4.300536 47 H 13.269745 11.117286 4.720803 11.252340 2.456294 48 H 10.576793 10.057322 6.353441 8.856098 4.962013 46 47 48 46 H 0.000000 47 H 4.961685 0.000000 48 H 2.482329 4.307056 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694582 0.0623588 0.0590631 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.4491761622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000079 -0.000242 0.000400 Rot= 1.000000 0.000033 -0.000014 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3285 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1629 725. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496891 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004779 0.000005010 -0.000003115 2 9 -0.000020025 -0.000005176 0.000008572 3 9 0.000016248 -0.000000364 0.000002382 4 8 0.000031165 -0.000006837 0.000025013 5 7 -0.000052067 -0.000010061 -0.000106385 6 7 -0.000019204 0.000032449 -0.000005693 7 7 0.000064026 -0.000001230 -0.000014362 8 7 -0.000007580 0.000005753 0.000039841 9 7 0.000015334 0.000019219 0.000003151 10 6 -0.000013276 0.000029242 -0.000014254 11 6 -0.000000624 -0.000025308 0.000022377 12 6 0.000033064 0.000016756 0.000023526 13 6 -0.000008561 -0.000008256 -0.000021520 14 6 0.000004663 -0.000009646 -0.000019483 15 6 -0.000008740 -0.000030399 0.000009505 16 6 -0.000037628 -0.000003499 0.000005995 17 6 -0.000018137 0.000000404 -0.000013085 18 6 0.000001074 -0.000030853 0.000010954 19 6 0.000036238 -0.000002343 0.000033288 20 6 0.000010290 0.000007290 -0.000000514 21 6 0.000007872 0.000049865 0.000052440 22 6 0.000011229 0.000006714 -0.000006471 23 6 -0.000023149 0.000006214 -0.000020847 24 6 0.000010771 -0.000002818 0.000021196 25 6 -0.000019319 -0.000065895 0.000022628 26 6 0.000019604 -0.000002741 0.000025243 27 6 0.000018265 0.000021116 -0.000068311 28 6 0.000005810 -0.000013286 0.000039412 29 6 -0.000024888 0.000004453 -0.000020946 30 6 0.000001442 0.000017693 -0.000007796 31 6 -0.000044298 -0.000037510 -0.000001253 32 1 0.000025749 0.000020342 -0.000019592 33 1 -0.000004088 0.000012415 0.000015545 34 1 -0.000003691 0.000001588 -0.000018588 35 1 -0.000000743 -0.000004964 -0.000007317 36 1 0.000007131 0.000002883 0.000003680 37 1 -0.000007535 0.000008515 -0.000000013 38 1 -0.000011954 0.000003940 0.000018002 39 1 -0.000006643 -0.000003560 -0.000001124 40 1 -0.000006467 -0.000003344 0.000002225 41 1 -0.000003961 0.000001265 -0.000007079 42 1 -0.000003642 -0.000002663 -0.000011453 43 1 0.000004884 -0.000003519 0.000001420 44 1 0.000003851 -0.000011611 0.000003373 45 1 0.000003692 0.000007688 -0.000003851 46 1 0.000020026 0.000005221 0.000001575 47 1 -0.000002691 -0.000003468 0.000009773 48 1 -0.000008298 0.000003320 -0.000008063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106385 RMS 0.000021484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063870 RMS 0.000015416 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= -7.58D-07 DEPred=-9.41D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 8.93D-03 DXMaxT set to 2.60D-01 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00400 0.00571 0.00624 0.00716 Eigenvalues --- 0.00941 0.01083 0.01172 0.01447 0.01533 Eigenvalues --- 0.01580 0.01654 0.01668 0.01732 0.01772 Eigenvalues --- 0.01904 0.02014 0.02020 0.02085 0.02092 Eigenvalues --- 0.02109 0.02120 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02197 0.02227 Eigenvalues --- 0.02229 0.02239 0.02324 0.02430 0.02448 Eigenvalues --- 0.02495 0.02650 0.02838 0.03769 0.04799 Eigenvalues --- 0.04862 0.05213 0.05463 0.05528 0.05624 Eigenvalues --- 0.05795 0.06614 0.07508 0.09363 0.12861 Eigenvalues --- 0.14313 0.15936 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16017 0.16087 0.16215 0.16963 Eigenvalues --- 0.17392 0.18746 0.19185 0.21768 0.22192 Eigenvalues --- 0.22456 0.22890 0.23188 0.23614 0.23947 Eigenvalues --- 0.24140 0.24376 0.24672 0.24922 0.24980 Eigenvalues --- 0.25000 0.25000 0.25049 0.25081 0.25644 Eigenvalues --- 0.26418 0.26843 0.27697 0.28169 0.29109 Eigenvalues --- 0.29549 0.31153 0.31859 0.32983 0.34418 Eigenvalues --- 0.34522 0.34609 0.34678 0.34792 0.35103 Eigenvalues --- 0.35244 0.35344 0.35432 0.35437 0.35534 Eigenvalues --- 0.35597 0.35627 0.35681 0.35872 0.36007 Eigenvalues --- 0.36030 0.38655 0.40728 0.41145 0.41743 Eigenvalues --- 0.42372 0.42439 0.43674 0.44701 0.45440 Eigenvalues --- 0.45748 0.46114 0.46500 0.46785 0.46971 Eigenvalues --- 0.47178 0.47568 0.47995 0.48796 0.50805 Eigenvalues --- 0.51603 0.52170 0.53663 0.54440 0.58816 Eigenvalues --- 0.61387 0.64772 1.25319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.69496415D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45433 -0.02977 -0.18054 -0.10972 -0.05417 RFO-DIIS coefs: -0.02876 -0.05136 Iteration 1 RMS(Cart)= 0.00130718 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000116 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 3.34199 -0.00000 -0.00031 0.00018 -0.00012 3.34187 R2 3.26060 0.00000 0.00003 0.00004 0.00007 3.26067 R3 2.57571 0.00000 -0.00006 0.00006 0.00001 2.57572 R4 2.54636 -0.00002 0.00010 -0.00015 -0.00005 2.54631 R5 2.67156 -0.00003 0.00011 -0.00013 -0.00002 2.67153 R6 1.84841 0.00000 0.00004 -0.00001 0.00003 1.84843 R7 2.57442 -0.00003 0.00002 -0.00001 0.00001 2.57444 R8 2.75412 -0.00002 0.00020 -0.00020 0.00000 2.75412 R9 2.54797 0.00003 -0.00010 0.00011 0.00001 2.54799 R10 2.45365 0.00002 0.00004 -0.00003 0.00001 2.45366 R11 2.61615 0.00002 -0.00014 0.00014 -0.00001 2.61615 R12 2.50828 -0.00001 0.00002 -0.00004 -0.00002 2.50826 R13 2.50631 -0.00004 0.00004 -0.00010 -0.00006 2.50625 R14 2.56725 0.00002 -0.00011 0.00010 -0.00002 2.56723 R15 2.19968 0.00002 -0.00004 0.00002 -0.00001 2.19967 R16 2.97169 0.00002 -0.00022 0.00033 0.00010 2.97179 R17 2.93936 -0.00000 -0.00009 0.00003 -0.00005 2.93930 R18 2.91478 0.00006 -0.00023 0.00040 0.00016 2.91494 R19 2.90971 0.00002 -0.00009 0.00017 0.00008 2.90980 R20 2.85731 0.00001 0.00001 0.00005 0.00006 2.85737 R21 2.06662 -0.00004 0.00011 -0.00015 -0.00004 2.06657 R22 2.06340 0.00000 0.00001 0.00001 0.00001 2.06342 R23 2.05849 -0.00002 0.00009 -0.00009 -0.00001 2.05849 R24 2.64184 0.00005 0.00000 0.00011 0.00011 2.64195 R25 2.64652 0.00003 -0.00017 0.00015 -0.00001 2.64650 R26 2.06071 0.00000 -0.00003 0.00001 -0.00002 2.06069 R27 2.06496 -0.00001 0.00006 -0.00007 -0.00001 2.06495 R28 2.06616 -0.00001 0.00004 -0.00005 -0.00001 2.06614 R29 2.62222 -0.00002 0.00004 -0.00009 -0.00005 2.62217 R30 2.63554 -0.00001 0.00009 -0.00008 0.00002 2.63556 R31 2.04687 -0.00000 0.00002 -0.00002 -0.00000 2.04687 R32 2.59794 -0.00001 0.00006 -0.00007 -0.00001 2.59793 R33 2.78612 0.00002 -0.00003 0.00009 0.00006 2.78618 R34 2.62637 0.00002 -0.00004 0.00009 0.00005 2.62642 R35 2.04650 0.00001 -0.00002 0.00004 0.00001 2.04651 R36 2.62455 0.00000 -0.00008 0.00005 -0.00004 2.62452 R37 2.04810 0.00001 -0.00004 0.00005 0.00001 2.04812 R38 2.04248 -0.00001 0.00004 -0.00003 0.00001 2.04249 R39 2.04058 0.00000 -0.00002 0.00004 0.00001 2.04059 R40 2.65800 0.00002 -0.00005 0.00005 -0.00000 2.65800 R41 2.65722 0.00006 -0.00019 0.00028 0.00010 2.65732 R42 2.04292 -0.00001 0.00002 -0.00002 -0.00000 2.04292 R43 2.62243 -0.00003 0.00003 -0.00010 -0.00007 2.62236 R44 2.04983 -0.00001 0.00005 -0.00002 0.00002 2.04986 R45 2.62445 -0.00003 0.00010 -0.00015 -0.00005 2.62440 R46 2.04729 -0.00002 0.00006 -0.00009 -0.00003 2.04726 R47 2.65725 0.00004 -0.00010 0.00016 0.00006 2.65731 R48 2.04938 0.00000 0.00000 0.00002 0.00002 2.04940 R49 2.65510 0.00002 -0.00008 0.00008 -0.00000 2.65510 R50 2.04956 0.00001 -0.00001 0.00005 0.00003 2.04959 R51 2.70669 -0.00003 0.00012 -0.00014 -0.00002 2.70667 A1 1.55611 0.00001 0.00001 0.00005 0.00006 1.55617 A2 1.87866 -0.00004 -0.00010 -0.00009 -0.00019 1.87847 A3 2.09994 -0.00002 0.00021 -0.00016 0.00005 2.09999 A4 1.90573 0.00004 -0.00011 0.00022 0.00011 1.90584 A5 2.27720 -0.00002 -0.00008 -0.00005 -0.00013 2.27707 A6 1.96436 -0.00000 -0.00002 0.00009 0.00006 1.96442 A7 1.79179 -0.00006 0.00007 -0.00015 -0.00008 1.79171 A8 1.79213 -0.00003 -0.00004 0.00012 0.00009 1.79222 A9 1.87044 -0.00001 -0.00008 -0.00001 -0.00008 1.87036 A10 1.90427 -0.00002 0.00005 -0.00037 -0.00032 1.90395 A11 1.93132 0.00001 0.00004 0.00007 0.00011 1.93143 A12 1.91945 0.00002 0.00027 -0.00010 0.00017 1.91962 A13 1.90846 0.00000 -0.00016 0.00028 0.00012 1.90858 A14 1.92902 -0.00000 -0.00011 0.00012 0.00001 1.92903 A15 1.94334 -0.00000 -0.00020 0.00018 -0.00002 1.94332 A16 1.97757 0.00000 0.00012 -0.00005 0.00007 1.97764 A17 1.85249 -0.00000 0.00016 -0.00016 0.00001 1.85250 A18 1.91748 -0.00000 0.00001 0.00000 0.00001 1.91749 A19 1.89868 0.00000 -0.00007 0.00011 0.00004 1.89873 A20 1.87025 -0.00000 -0.00002 -0.00009 -0.00011 1.87013 A21 1.95490 -0.00004 0.00015 -0.00031 -0.00017 1.95473 A22 1.89030 0.00000 0.00012 -0.00011 0.00001 1.89031 A23 1.87404 0.00001 -0.00017 0.00012 -0.00004 1.87400 A24 1.89374 0.00002 -0.00003 0.00011 0.00008 1.89382 A25 1.94188 0.00001 -0.00011 0.00013 0.00002 1.94190 A26 1.90800 -0.00001 0.00005 0.00005 0.00010 1.90810 A27 2.14718 0.00002 -0.00024 0.00022 -0.00002 2.14716 A28 2.10851 -0.00001 0.00013 -0.00010 0.00003 2.10854 A29 2.02748 -0.00002 0.00010 -0.00011 -0.00001 2.02747 A30 1.92437 0.00001 -0.00015 0.00012 -0.00003 1.92433 A31 1.93252 -0.00000 -0.00002 0.00001 -0.00000 1.93251 A32 1.91896 -0.00001 0.00007 -0.00007 -0.00000 1.91896 A33 1.90010 -0.00000 0.00000 0.00001 0.00001 1.90011 A34 1.89665 -0.00000 0.00005 0.00000 0.00005 1.89670 A35 1.89049 0.00000 0.00006 -0.00008 -0.00002 1.89048 A36 1.97866 -0.00001 0.00007 -0.00012 -0.00005 1.97862 A37 2.10730 0.00001 0.00002 0.00009 0.00011 2.10741 A38 2.19671 -0.00001 -0.00009 0.00003 -0.00006 2.19666 A39 2.08096 0.00003 -0.00010 0.00017 0.00007 2.08103 A40 2.04041 -0.00003 0.00017 -0.00021 -0.00005 2.04037 A41 2.16181 0.00000 -0.00007 0.00005 -0.00003 2.16179 A42 2.13303 0.00001 -0.00005 0.00007 0.00002 2.13305 A43 2.05643 0.00000 0.00003 -0.00006 -0.00003 2.05639 A44 2.09370 -0.00001 0.00003 -0.00001 0.00002 2.09372 A45 1.99806 0.00000 -0.00001 -0.00000 -0.00001 1.99805 A46 2.07488 0.00003 -0.00016 0.00024 0.00008 2.07495 A47 2.21024 -0.00003 0.00017 -0.00023 -0.00006 2.21017 A48 2.04693 0.00000 -0.00002 0.00003 0.00002 2.04695 A49 2.11221 0.00000 0.00001 0.00002 0.00003 2.11224 A50 2.12404 -0.00001 0.00001 -0.00006 -0.00005 2.12400 A51 2.06858 -0.00000 -0.00001 0.00001 -0.00001 2.06857 A52 2.12158 0.00000 -0.00003 0.00005 0.00002 2.12160 A53 2.09303 -0.00000 0.00004 -0.00006 -0.00002 2.09301 A54 1.93050 -0.00001 0.00010 -0.00022 -0.00012 1.93038 A55 2.14377 0.00001 0.00009 0.00002 0.00011 2.14389 A56 2.20888 0.00000 -0.00019 0.00020 0.00001 2.20889 A57 1.92756 0.00000 -0.00005 -0.00001 -0.00006 1.92750 A58 2.10524 0.00000 0.00000 0.00006 0.00006 2.10530 A59 2.25038 -0.00000 0.00005 -0.00005 -0.00000 2.25038 A60 2.06928 -0.00000 -0.00006 0.00004 -0.00002 2.06926 A61 2.08537 -0.00000 0.00001 0.00000 0.00002 2.08539 A62 2.12853 0.00000 0.00005 -0.00004 0.00001 2.12853 A63 2.12638 -0.00004 0.00021 -0.00032 -0.00010 2.12628 A64 2.08694 0.00003 -0.00013 0.00019 0.00007 2.08700 A65 2.06986 0.00001 -0.00008 0.00012 0.00004 2.06990 A66 2.00458 0.00005 -0.00002 0.00003 0.00000 2.00459 A67 2.12295 -0.00003 0.00006 -0.00010 -0.00005 2.12290 A68 2.15564 -0.00002 -0.00003 0.00008 0.00004 2.15568 A69 2.11122 -0.00001 0.00004 -0.00007 -0.00002 2.11120 A70 2.09960 0.00001 -0.00003 0.00006 0.00002 2.09962 A71 2.07235 -0.00000 -0.00001 0.00001 0.00000 2.07235 A72 2.11009 -0.00000 0.00001 -0.00004 -0.00003 2.11005 A73 2.07314 0.00001 -0.00008 0.00009 0.00002 2.07316 A74 2.09995 -0.00001 0.00007 -0.00006 0.00001 2.09997 A75 2.09352 -0.00001 0.00010 -0.00010 0.00000 2.09352 A76 2.09946 -0.00000 0.00004 -0.00006 -0.00002 2.09944 A77 2.09020 0.00002 -0.00014 0.00016 0.00002 2.09022 A78 2.09441 -0.00002 0.00013 -0.00014 -0.00001 2.09440 A79 2.09902 0.00000 -0.00002 -0.00000 -0.00002 2.09900 A80 2.08975 0.00002 -0.00011 0.00014 0.00003 2.08978 A81 2.08727 0.00003 -0.00020 0.00022 0.00002 2.08729 A82 2.09653 -0.00001 0.00009 -0.00010 -0.00001 2.09652 A83 2.09939 -0.00002 0.00010 -0.00012 -0.00001 2.09938 A84 3.14072 -0.00001 0.00006 -0.00082 -0.00076 3.13996 A85 3.14152 -0.00003 0.00016 -0.00157 -0.00140 3.14012 D1 0.00639 -0.00000 0.00002 -0.00020 -0.00018 0.00621 D2 3.11564 0.00000 0.00014 -0.00013 0.00001 3.11565 D3 -0.00391 -0.00000 0.00009 -0.00003 0.00006 -0.00385 D4 3.13309 0.00000 0.00010 0.00014 0.00024 3.13332 D5 -2.78459 0.00000 -0.00154 0.00081 -0.00073 -2.78532 D6 -0.70693 0.00000 -0.00124 0.00048 -0.00075 -0.70768 D7 1.41911 -0.00000 -0.00132 0.00043 -0.00088 1.41823 D8 3.11740 -0.00001 0.00057 -0.00007 0.00050 3.11790 D9 -0.00004 -0.00002 -0.00021 -0.00048 -0.00069 -0.00074 D10 -0.99710 0.00000 0.00133 0.00034 0.00167 -0.99543 D11 1.09069 0.00000 0.00145 0.00022 0.00167 1.09236 D12 -3.13392 0.00001 0.00149 0.00029 0.00177 -3.13215 D13 2.11451 0.00002 0.00229 0.00086 0.00315 2.11766 D14 -2.08089 0.00002 0.00242 0.00074 0.00315 -2.07773 D15 -0.02231 0.00002 0.00245 0.00080 0.00326 -0.01906 D16 -0.00476 0.00001 0.00027 0.00018 0.00045 -0.00431 D17 -3.13946 0.00000 0.00000 0.00013 0.00013 -3.13932 D18 -3.11895 -0.00000 -0.00062 -0.00028 -0.00090 -3.11985 D19 0.02954 -0.00001 -0.00089 -0.00034 -0.00122 0.02832 D20 -0.00699 0.00001 -0.00013 0.00038 0.00025 -0.00674 D21 -3.11428 0.00000 -0.00025 0.00030 0.00005 -3.11423 D22 0.00395 -0.00001 0.00021 -0.00041 -0.00021 0.00374 D23 -3.13354 -0.00000 -0.00004 -0.00012 -0.00015 -3.13370 D24 0.00487 0.00002 0.00008 0.00065 0.00073 0.00561 D25 -3.14141 0.00001 0.00006 0.00019 0.00025 -3.14116 D26 0.00719 0.00000 -0.00020 0.00020 -0.00001 0.00718 D27 3.14156 0.00001 0.00008 0.00025 0.00033 -3.14129 D28 -0.00764 -0.00001 0.00007 -0.00055 -0.00048 -0.00812 D29 3.13874 0.00000 0.00010 -0.00008 0.00002 3.13875 D30 -0.90895 -0.00002 -0.00063 -0.00019 -0.00082 -0.90976 D31 1.26298 -0.00002 -0.00068 -0.00009 -0.00077 1.26221 D32 -2.97248 -0.00002 -0.00054 -0.00033 -0.00086 -2.97334 D33 -2.97679 0.00001 -0.00078 0.00031 -0.00048 -2.97727 D34 -0.80486 0.00001 -0.00084 0.00041 -0.00043 -0.80529 D35 1.24287 0.00001 -0.00070 0.00017 -0.00052 1.24234 D36 1.18521 -0.00000 -0.00071 0.00004 -0.00067 1.18454 D37 -2.92605 -0.00000 -0.00077 0.00015 -0.00062 -2.92667 D38 -0.87832 -0.00000 -0.00062 -0.00009 -0.00072 -0.87903 D39 1.15560 0.00001 -0.00019 0.00003 -0.00016 1.15544 D40 -0.93017 0.00001 -0.00041 0.00028 -0.00012 -0.93029 D41 -3.02986 0.00000 -0.00038 0.00007 -0.00031 -3.03018 D42 -3.08069 -0.00001 -0.00010 -0.00025 -0.00035 -3.08104 D43 1.11673 -0.00000 -0.00032 0.00000 -0.00032 1.11641 D44 -0.98297 -0.00002 -0.00029 -0.00021 -0.00051 -0.98348 D45 -0.97183 0.00000 -0.00020 0.00011 -0.00009 -0.97192 D46 -3.05759 0.00001 -0.00042 0.00036 -0.00006 -3.05765 D47 1.12589 -0.00000 -0.00039 0.00015 -0.00025 1.12565 D48 -3.09368 0.00001 -0.00068 0.00057 -0.00011 -3.09379 D49 0.05484 0.00001 -0.00039 0.00002 -0.00037 0.05447 D50 1.13313 0.00001 -0.00051 0.00037 -0.00014 1.13299 D51 -2.00153 0.00001 -0.00021 -0.00019 -0.00040 -2.00193 D52 -0.98226 -0.00001 -0.00067 0.00024 -0.00043 -0.98269 D53 2.16626 -0.00001 -0.00037 -0.00032 -0.00069 2.16557 D54 1.12617 0.00000 0.00032 0.00010 0.00042 1.12659 D55 -0.97773 -0.00000 0.00043 0.00001 0.00043 -0.97730 D56 -3.06613 0.00001 0.00032 0.00014 0.00046 -3.06567 D57 -1.07922 -0.00000 0.00030 0.00003 0.00034 -1.07888 D58 3.10007 -0.00000 0.00042 -0.00006 0.00035 3.10042 D59 1.01167 0.00000 0.00031 0.00007 0.00038 1.01205 D60 -3.12149 -0.00000 0.00036 0.00008 0.00044 -3.12105 D61 1.05780 -0.00000 0.00047 -0.00002 0.00046 1.05826 D62 -1.03060 0.00000 0.00037 0.00012 0.00048 -1.03012 D63 1.96585 -0.00000 -0.00001 -0.00014 -0.00016 1.96569 D64 -1.21238 0.00000 0.00012 -0.00006 0.00005 -1.21233 D65 -2.13144 -0.00000 -0.00018 0.00006 -0.00013 -2.13157 D66 0.97351 0.00000 -0.00005 0.00014 0.00008 0.97359 D67 -0.07147 -0.00000 -0.00027 0.00013 -0.00014 -0.07160 D68 3.03349 0.00000 -0.00014 0.00021 0.00008 3.03356 D69 0.00122 -0.00000 -0.00006 -0.00020 -0.00026 0.00097 D70 -3.13979 -0.00000 0.00003 -0.00024 -0.00020 -3.13999 D71 3.13619 0.00000 -0.00035 0.00034 -0.00001 3.13618 D72 -0.00482 0.00000 -0.00025 0.00030 0.00004 -0.00478 D73 3.13936 0.00000 -0.00009 0.00030 0.00021 3.13956 D74 0.00573 0.00000 -0.00002 0.00024 0.00022 0.00595 D75 0.00423 0.00000 0.00019 -0.00023 -0.00003 0.00420 D76 -3.12939 0.00000 0.00026 -0.00028 -0.00002 -3.12941 D77 -3.13908 -0.00000 0.00022 -0.00020 0.00002 -3.13907 D78 0.00273 -0.00000 0.00013 -0.00013 0.00000 0.00273 D79 0.00194 -0.00000 0.00013 -0.00016 -0.00004 0.00190 D80 -3.13944 -0.00000 0.00004 -0.00009 -0.00005 -3.13949 D81 -0.00090 -0.00000 -0.00002 0.00003 0.00002 -0.00088 D82 3.14158 0.00000 -0.00005 0.00007 0.00002 -3.14159 D83 3.13256 -0.00000 -0.00009 0.00009 0.00000 3.13256 D84 -0.00814 0.00000 -0.00012 0.00012 0.00000 -0.00814 D85 0.00098 0.00000 -0.00019 0.00025 0.00007 0.00105 D86 -3.13552 0.00000 -0.00019 0.00006 -0.00013 -3.13565 D87 3.13810 -0.00000 0.00008 -0.00007 0.00001 3.13812 D88 0.00160 -0.00000 0.00007 -0.00026 -0.00019 0.00141 D89 -3.04998 -0.00001 -0.00085 -0.00072 -0.00156 -3.05154 D90 0.09254 -0.00001 -0.00083 -0.00066 -0.00150 0.09104 D91 0.09626 -0.00001 -0.00112 -0.00038 -0.00150 0.09476 D92 -3.04441 -0.00001 -0.00111 -0.00033 -0.00144 -3.04585 D93 -3.14152 -0.00000 0.00005 -0.00005 0.00000 -3.14152 D94 0.00177 0.00000 0.00007 -0.00005 0.00002 0.00178 D95 -0.00014 -0.00000 0.00014 -0.00012 0.00001 -0.00013 D96 -3.14004 0.00000 0.00016 -0.00013 0.00003 -3.14001 D97 3.14104 0.00000 -0.00010 0.00011 0.00001 3.14105 D98 -0.00226 0.00000 -0.00012 0.00011 -0.00001 -0.00227 D99 -0.00142 0.00000 -0.00006 0.00007 0.00001 -0.00141 D100 3.13847 -0.00000 -0.00008 0.00007 -0.00001 3.13846 D101 -3.13629 -0.00000 -0.00004 -0.00004 -0.00008 -3.13637 D102 0.01246 -0.00000 -0.00007 -0.00012 -0.00020 0.01227 D103 0.00438 -0.00000 -0.00005 -0.00009 -0.00014 0.00424 D104 -3.13004 -0.00000 -0.00009 -0.00018 -0.00026 -3.13031 D105 3.13710 0.00000 0.00002 0.00004 0.00007 3.13717 D106 -0.00248 0.00000 0.00002 0.00003 0.00005 -0.00242 D107 -0.00359 0.00000 0.00003 0.00010 0.00013 -0.00346 D108 3.14001 0.00000 0.00003 0.00008 0.00012 3.14013 D109 -0.00223 0.00000 0.00003 0.00001 0.00005 -0.00218 D110 -3.14041 -0.00000 0.00000 -0.00001 -0.00000 -3.14041 D111 3.13231 0.00000 0.00007 0.00010 0.00016 3.13247 D112 -0.00587 0.00000 0.00004 0.00008 0.00011 -0.00575 D113 0.00066 -0.00000 0.00000 -0.00002 -0.00002 0.00064 D114 -3.13986 -0.00000 -0.00002 -0.00002 -0.00004 -3.13990 D115 3.14021 0.00000 0.00000 -0.00001 -0.00001 3.14020 D116 -0.00031 -0.00000 -0.00002 -0.00000 -0.00003 -0.00034 D117 -0.00079 0.00000 0.00000 0.00006 0.00007 -0.00072 D118 -3.14113 0.00000 -0.00000 0.00004 0.00003 -3.14110 D119 3.13741 0.00000 0.00003 0.00008 0.00011 3.13752 D120 -0.00293 0.00000 0.00003 0.00005 0.00008 -0.00285 D121 0.00157 -0.00000 -0.00002 -0.00006 -0.00008 0.00149 D122 -3.14128 -0.00000 -0.00002 -0.00003 -0.00004 -3.14132 D123 -3.14109 -0.00000 0.00000 -0.00006 -0.00006 -3.14115 D124 -0.00075 -0.00000 0.00001 -0.00004 -0.00003 -0.00078 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.005754 0.000006 NO RMS Displacement 0.001307 0.000004 NO Predicted change in Energy=-2.181210D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753838 -1.796685 2.574992 2 9 0 -3.572105 -1.096335 1.760085 3 9 0 -7.054935 -1.116967 -1.391439 4 8 0 -0.881437 0.251202 -1.296140 5 7 0 -2.100569 2.062268 0.693824 6 7 0 1.546276 -1.030061 0.247122 7 7 0 -1.782130 2.763634 -0.429845 8 7 0 -3.432204 3.812106 0.710821 9 7 0 8.646927 1.039633 -1.642819 10 6 0 -1.567930 -0.225864 -0.156087 11 6 0 -0.895516 -1.586790 0.254800 12 6 0 -1.421195 0.808785 0.995989 13 6 0 -3.056672 -0.468227 -0.478997 14 6 0 -0.814532 -2.555029 -0.939744 15 6 0 0.474622 -1.415219 0.870907 16 6 0 -3.985313 -0.888161 0.478007 17 6 0 -3.549015 -0.280529 -1.776564 18 6 0 2.658597 -1.000944 1.070816 19 6 0 -5.327358 -1.113121 0.206487 20 6 0 -4.888497 -0.493349 -2.101552 21 6 0 -3.086085 2.704454 1.352890 22 6 0 2.416570 -1.384360 2.368658 23 6 0 -5.756570 -0.906204 -1.099123 24 6 0 3.951718 -0.572925 0.506510 25 6 0 -2.611706 3.798142 -0.371846 26 6 0 5.140731 -0.621429 1.256367 27 6 0 4.009244 -0.100311 -0.816630 28 6 0 6.347206 -0.208221 0.709222 29 6 0 5.211645 0.314746 -1.373996 30 6 0 6.392434 0.265016 -0.614169 31 6 0 7.635806 0.691867 -1.182793 32 1 0 -1.540896 -2.025682 1.020818 33 1 0 -0.359493 1.019935 1.139097 34 1 0 -1.841343 0.427025 1.925675 35 1 0 -0.158696 -2.149374 -1.710747 36 1 0 -1.804966 -2.721798 -1.370176 37 1 0 -0.415464 -3.518848 -0.612297 38 1 0 -1.052121 1.211936 -1.364222 39 1 0 -2.849976 0.033589 -2.542006 40 1 0 -6.007653 -1.436486 0.984597 41 1 0 -5.258159 -0.344818 -3.109494 42 1 0 -3.506709 2.338987 2.279025 43 1 0 3.104905 -1.442834 3.198609 44 1 0 -2.616651 4.564415 -1.134415 45 1 0 5.129924 -0.991020 2.276142 46 1 0 3.095466 -0.062962 -1.397398 47 1 0 7.257640 -0.251335 1.296919 48 1 0 5.243943 0.678960 -2.395101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457393 0.000000 3 F 8.784733 4.697087 0.000000 4 O 4.674787 4.289064 6.324006 0.000000 5 N 5.155381 3.644050 6.245125 2.954014 0.000000 6 N 2.575781 5.337722 8.756327 3.149140 4.802242 7 N 6.021353 4.785308 6.617114 2.806070 1.362333 8 N 7.242694 5.021286 6.468341 4.818126 2.198970 9 N 9.388050 12.862615 15.851264 9.567211 11.046012 10 C 3.913679 2.906226 5.694504 1.413714 2.498320 11 C 2.854421 3.109752 6.392908 2.404959 3.867883 12 C 3.743327 2.973171 6.414621 2.419936 1.457420 13 C 5.060794 2.381948 4.152050 2.432478 2.948397 14 C 3.922785 4.125661 6.419866 2.829564 5.063781 15 C 1.768441 4.155517 7.867743 3.051549 4.330806 16 C 5.261399 1.363011 3.601355 3.752306 3.507687 17 C 6.304706 3.629595 3.624834 2.762158 3.699933 18 C 2.554184 6.269437 10.021420 4.438715 5.672306 19 C 6.561861 2.344112 2.353275 4.887278 4.553324 20 C 7.443434 4.124163 2.363602 4.154465 4.702961 21 C 6.041424 3.853313 6.155190 4.230399 1.348337 22 C 1.725475 6.026405 10.194079 5.194484 5.923586 23 C 7.528446 3.603208 1.347450 5.014512 5.039129 24 C 4.000331 7.645478 11.182334 5.223803 6.603750 25 C 7.163298 5.424335 6.703741 4.053262 2.100041 26 C 4.729146 8.740296 12.489623 6.598733 7.743068 27 C 4.997845 8.068977 11.125648 4.926688 6.654926 28 C 6.106560 10.014279 13.596175 7.515705 8.747586 29 C 6.318599 9.432278 12.349861 6.093910 7.797319 30 C 6.798171 10.333557 13.540523 7.305784 8.779070 31 C 8.226500 11.724993 14.803150 8.529387 10.009830 32 H 2.780954 2.352874 6.086820 3.314722 4.139021 33 H 3.351813 3.896807 7.469867 2.606484 2.077516 34 H 3.478716 2.311619 6.369356 3.366367 2.063656 35 H 4.395984 4.980655 6.980396 2.541066 5.224056 36 H 4.792459 3.945053 5.489818 3.114020 5.218694 37 H 3.806827 4.632618 7.103426 3.859800 5.974478 38 H 5.275480 4.630305 6.438812 0.978149 2.461272 39 H 6.520817 4.506239 4.508798 2.339804 3.892011 40 H 6.955348 2.578561 2.616188 5.859023 5.252726 41 H 8.400323 5.207721 2.603138 4.774850 5.498151 42 H 5.945052 3.474912 6.164887 4.902316 2.136975 43 H 2.457972 6.838997 11.153344 6.242071 6.756971 44 H 8.098364 6.429239 7.214050 4.651981 3.141582 45 H 4.459656 8.717954 12.725478 7.102167 8.006643 46 H 4.926348 7.449434 10.204979 3.990577 5.990709 47 H 6.805954 10.872531 14.588570 8.556931 9.658807 48 H 7.140846 9.906561 12.469767 6.237866 8.086833 6 7 8 9 10 6 N 0.000000 7 N 5.092023 0.000000 8 N 6.960378 2.263439 0.000000 9 N 7.633791 10.639959 12.614739 0.000000 10 C 3.241541 3.009639 4.531252 10.399768 0.000000 11 C 2.504467 4.492328 5.982542 10.077563 1.572605 12 C 3.570440 2.446367 3.625660 10.410748 1.555412 13 C 4.693617 3.474449 4.458468 11.857587 1.542519 14 C 3.050835 5.429956 7.079335 10.145695 2.570358 15 C 1.298421 4.924195 6.527927 8.895600 2.577072 16 C 5.538223 4.360484 4.738422 12.953293 2.585431 17 C 5.533452 3.768615 4.790656 12.267914 2.560006 18 C 1.384405 6.011996 7.771287 6.883885 4.468732 19 C 6.874256 5.291766 5.301304 14.259556 3.879689 20 C 6.870999 4.801256 5.344827 13.629680 3.857791 21 C 6.052115 2.209512 1.326251 12.223317 3.628852 22 C 2.320314 6.531965 7.997490 7.796476 4.857231 23 C 7.426929 5.450855 5.562465 14.544505 4.347055 24 C 2.462196 6.699732 8.590259 5.409709 5.570099 25 C 6.401834 1.327316 1.358521 11.661113 4.162769 26 C 3.755750 7.888470 9.666905 4.843328 6.867141 27 C 2.839404 6.472388 8.544897 4.846665 5.617558 28 C 4.892636 8.730149 10.573546 3.518232 7.962314 29 C 4.227465 7.470031 9.554795 3.521206 6.909283 30 C 5.089627 8.549887 10.529053 2.596323 7.988630 31 C 6.487840 9.672469 11.654291 1.164016 9.306186 32 H 3.334740 5.010007 6.144340 10.967354 2.150623 33 H 2.937696 2.743349 4.173870 9.426296 2.165603 34 H 4.051740 3.318392 3.932618 11.095641 2.198806 35 H 2.827197 5.330468 7.219354 9.365543 2.846541 36 H 4.087597 5.565493 7.047719 11.111470 2.785657 37 H 3.283457 6.432002 8.037055 10.196503 3.518530 38 H 3.791391 1.952880 4.090413 9.704578 1.947541 39 H 5.313908 3.613124 5.019668 11.575813 2.720950 40 H 7.600717 6.123455 5.852829 15.092754 4.741087 41 H 7.618187 5.378269 5.933712 14.050597 4.728061 42 H 6.404043 3.239209 2.152880 12.836668 4.033248 43 H 3.363180 7.398863 8.748559 7.766343 5.879659 44 H 7.108922 2.106100 2.153135 11.813161 5.000371 45 H 4.118371 8.318430 9.941342 5.643679 7.166760 46 H 2.457584 5.719855 7.878528 5.665216 4.828525 47 H 5.859024 9.684482 11.451105 3.498396 8.944415 48 H 4.855393 7.587740 9.733390 3.503757 7.227275 11 12 13 14 15 11 C 0.000000 12 C 2.562124 0.000000 13 C 2.541699 2.545806 0.000000 14 C 1.539799 3.928149 3.097455 0.000000 15 C 1.512053 2.925057 3.897316 2.497908 0.000000 16 C 3.175649 3.118114 1.398061 3.852573 4.508124 17 C 3.588009 3.660775 1.400469 3.653904 4.948361 18 C 3.693348 4.463790 5.945587 4.303505 2.231890 19 C 4.457344 4.424381 2.458005 4.874274 5.847708 20 C 4.763602 4.828302 2.447223 4.711424 6.200678 21 C 4.941576 2.548097 3.663684 6.170761 5.466503 22 C 3.934374 4.628450 6.237373 4.770327 2.452626 23 C 5.091772 5.111376 2.804609 5.212271 6.554988 24 C 4.958524 5.569282 7.078116 5.360739 3.596171 25 C 5.686430 3.496362 4.290848 6.626849 6.184577 26 C 6.194460 6.721025 8.380475 6.635274 4.748816 27 C 5.235863 5.796698 7.083540 5.413835 4.131624 28 C 7.386743 7.839935 9.482214 7.714731 5.997518 29 C 6.600472 7.060840 8.353390 6.688721 5.520123 30 C 7.569578 7.996317 9.478477 7.745903 6.328439 31 C 8.946642 9.316116 10.778229 9.055915 7.742096 32 H 1.093583 2.837102 2.640585 2.156761 2.111267 33 H 2.804339 1.091914 3.479602 4.160410 2.587981 34 H 2.782420 1.089303 2.839180 4.261175 3.141670 35 H 2.173195 4.203692 3.569556 1.090469 2.757719 36 H 2.180800 4.267439 2.727554 1.092723 3.453422 37 H 2.171441 4.725092 4.037331 1.093354 2.723492 38 H 3.237069 2.422672 2.761303 3.798244 3.772093 39 H 3.777256 3.893553 2.133202 3.662133 4.979957 40 H 5.166153 5.106562 3.433355 5.650021 6.483307 41 H 5.647444 5.736557 3.432389 5.416519 7.060746 42 H 5.131037 2.887398 3.961018 6.446681 5.650474 43 H 4.968915 5.514246 7.241525 5.807317 3.512457 44 H 6.536784 4.480233 5.094180 7.346565 7.023767 45 H 6.383314 6.913411 8.653581 6.937190 4.881236 46 H 4.580366 5.185409 6.233499 4.659177 3.720569 47 H 8.327269 8.748519 10.468331 8.687325 6.895320 48 H 7.060351 7.479332 8.595796 7.020104 6.148074 16 17 18 19 20 16 C 0.000000 17 C 2.375429 0.000000 18 C 6.671258 6.867388 0.000000 19 C 1.387593 2.790736 8.033376 0.000000 20 C 2.761475 1.394676 8.202451 2.429766 0.000000 21 C 3.805380 4.349472 6.841850 4.572901 5.040615 22 C 6.693645 7.347756 1.374765 8.044687 8.610499 23 C 2.371712 2.392424 8.690952 1.389840 1.388836 24 C 7.943340 7.845949 1.474383 9.299628 9.217251 25 C 4.956863 4.414446 7.272455 5.641786 5.156797 26 C 9.163060 9.210133 2.517826 10.532088 10.577213 27 C 8.136937 7.621104 2.489547 9.446941 8.998628 28 C 10.357448 10.203898 3.790118 11.720368 11.585455 29 C 9.458379 8.790083 3.771764 10.752084 10.158504 30 C 10.498586 10.024031 4.287584 11.829043 11.403808 31 C 11.845047 11.242701 5.719875 13.161751 12.613763 32 H 2.750231 3.860498 4.323000 3.979095 4.827388 33 H 4.150234 4.512797 3.632834 5.486290 5.770937 34 H 2.902079 4.138037 4.797847 4.180904 5.133303 35 H 4.585226 3.871843 4.122272 5.609338 5.026545 36 H 3.395867 3.027648 5.370584 4.181023 3.874153 37 H 4.566519 4.654178 4.315387 5.530337 5.601745 38 H 4.050658 2.938019 4.959402 5.113772 4.262562 39 H 3.355458 1.083156 6.668367 3.873833 2.151100 40 H 2.155726 3.873648 8.677616 1.082969 3.415602 41 H 3.845195 2.168412 8.976666 3.404528 1.083817 42 H 3.726555 4.828194 7.115188 4.418962 5.396381 43 H 7.614495 8.389157 2.218549 8.953467 9.637827 44 H 5.848395 4.975453 7.979004 6.432757 5.628287 45 H 9.291470 9.604853 2.749612 10.660822 10.944434 46 H 7.371264 6.658846 2.676331 8.638243 8.026502 47 H 11.290711 11.235254 4.665215 12.661512 12.614944 48 H 9.792333 8.866754 4.638823 11.033233 10.204255 21 22 23 24 25 21 C 0.000000 22 C 6.930325 0.000000 23 C 5.116709 8.891252 0.000000 24 C 7.809498 2.546115 9.845811 0.000000 25 C 2.096641 7.723488 5.705258 7.934499 0.000000 26 C 8.874194 3.039787 11.152605 1.406552 9.071050 27 C 7.932038 3.785691 9.803081 1.406191 7.696282 28 C 9.893683 4.425712 12.258005 2.431555 9.873285 29 C 9.055326 4.970600 11.039384 2.431394 8.622248 30 C 9.983112 5.236907 12.214960 2.813390 9.675549 31 C 11.199961 6.645595 13.487644 4.245697 10.738625 32 H 4.987191 4.229599 4.849669 5.704719 6.083016 33 H 3.212105 3.872852 6.152080 4.639387 3.882506 34 H 2.657847 4.648352 5.124052 6.047602 4.151686 35 H 6.443223 4.884547 5.766779 4.929191 6.571366 36 H 6.204882 5.795601 4.357181 6.424875 6.645082 37 H 7.051502 4.632770 5.965762 5.385395 7.643275 38 H 3.707737 5.719000 5.166104 5.632386 3.178927 39 H 4.728582 7.339054 3.378374 7.478258 4.351808 40 H 5.081200 8.537323 2.164748 10.008166 6.385431 41 H 5.824847 9.486426 2.145963 9.896937 5.626949 42 H 1.080841 6.996898 5.196636 8.200560 3.155516 43 H 7.676917 1.079835 9.863277 2.953173 8.537894 44 H 3.141099 8.543581 6.307773 8.498728 1.081068 45 H 9.056033 2.743276 11.398042 2.166695 9.480546 46 H 7.309874 4.048478 8.897110 2.148975 6.966469 47 H 10.757903 5.086091 13.249133 3.414276 10.797547 48 H 9.356251 5.911406 11.189441 3.414148 8.691035 26 27 28 29 30 26 C 0.000000 27 C 2.418500 0.000000 28 C 1.387692 2.793910 0.000000 29 C 2.792895 1.388775 2.429566 0.000000 30 C 2.418977 2.419514 1.406188 1.405018 0.000000 31 C 3.728222 3.730089 2.459750 2.460759 1.432308 32 H 6.831657 6.155268 8.100765 7.537210 8.417732 33 H 5.741105 4.915861 6.831761 6.152276 7.016578 34 H 7.092008 6.482877 8.302748 7.787494 8.618129 35 H 6.262772 4.729676 7.207710 5.918264 7.067466 36 H 7.717058 6.401847 8.780653 7.645485 8.757281 37 H 6.538979 5.595194 7.644630 6.851349 7.788781 38 H 6.969944 5.257306 7.814477 6.327701 7.541925 39 H 8.871757 7.074161 9.757925 8.150645 9.444165 40 H 11.181442 10.264893 12.418817 11.597518 12.617977 41 H 11.281585 9.549962 12.218255 10.633145 11.930418 42 H 9.197179 8.486625 10.298164 9.667047 10.519742 43 H 2.931143 4.329243 4.270109 5.332557 5.316190 44 H 9.632538 8.109448 10.321230 8.910629 9.995955 45 H 1.084737 3.408008 2.133022 3.877526 3.394916 46 H 3.396684 1.083364 3.877210 2.149749 3.404558 47 H 2.149399 3.878398 1.084498 3.411793 2.160429 48 H 3.877483 2.150189 3.411905 1.084596 2.159189 31 32 33 34 35 31 C 0.000000 32 H 9.821039 0.000000 33 H 8.332082 3.268866 0.000000 34 H 9.977427 2.631503 1.779361 0.000000 35 H 8.312980 3.063857 4.266902 4.763685 0.000000 36 H 10.040736 2.504228 4.731428 4.558403 1.775912 37 H 9.103765 2.482580 4.865293 4.903504 1.774256 38 H 8.705369 4.050862 2.604458 3.473093 3.495238 39 H 10.593979 4.318333 4.552572 4.596989 3.563608 40 H 13.977533 4.505595 6.161136 4.660091 6.479459 41 H 13.078273 5.805414 6.626463 6.133784 5.587257 42 H 11.783582 4.949530 3.597819 2.560059 6.875526 43 H 6.654524 5.163909 4.723227 5.438944 5.937346 44 H 10.959555 7.016527 4.777757 5.204157 7.172772 45 H 4.590836 6.866309 5.955712 7.122657 6.723583 46 H 4.607657 5.585328 4.420771 5.971179 3.878257 47 H 2.679852 8.979909 7.724101 9.145873 8.225001 48 H 2.681578 8.063351 6.633650 8.302641 6.136475 36 37 38 39 40 36 H 0.000000 37 H 1.772113 0.000000 38 H 4.005131 4.832291 0.000000 39 H 3.171338 4.719156 2.451114 0.000000 40 H 4.985936 6.177287 6.090024 4.956711 0.000000 41 H 4.538701 6.305724 4.812507 2.502915 4.302913 42 H 6.467159 7.227017 4.535250 5.384097 4.710039 43 H 6.827619 5.588009 6.719233 8.402089 9.377666 44 H 7.335074 8.393865 3.706708 4.750173 7.211097 45 H 8.023959 6.744207 7.504861 9.377802 11.221059 46 H 5.575337 4.988604 4.339233 6.055388 9.509325 47 H 9.764600 8.555599 8.847313 10.815841 13.321791 48 H 7.893209 7.268348 6.402125 8.120936 11.937164 41 42 43 44 45 41 H 0.000000 42 H 6.269492 0.000000 43 H 10.532742 7.672109 0.000000 44 H 5.914311 4.170887 9.359399 0.000000 45 H 11.718999 9.256370 2.270635 10.124435 0.000000 46 H 8.531927 7.929323 4.798689 7.355954 4.300605 47 H 13.269154 11.115102 4.720307 11.251864 2.456254 48 H 10.576041 10.058680 6.353509 8.858614 4.962090 46 47 48 46 H 0.000000 47 H 4.961705 0.000000 48 H 2.482300 4.307137 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2694093 0.0623536 0.0590615 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3793859202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000043 -0.000107 -0.000097 Rot= 1.000000 -0.000040 0.000007 -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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1644 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3377 2827. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496910 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015247 -0.000011256 0.000029102 2 9 -0.000003767 0.000006765 -0.000004790 3 9 -0.000003158 -0.000002690 -0.000003819 4 8 0.000009603 -0.000062596 -0.000009807 5 7 -0.000000336 -0.000008958 -0.000034028 6 7 0.000007232 0.000010304 -0.000034659 7 7 -0.000034986 -0.000022718 0.000007336 8 7 -0.000067055 0.000031647 -0.000001708 9 7 0.000026200 -0.000016319 -0.000045658 10 6 0.000024243 0.000018299 -0.000034562 11 6 -0.000013070 -0.000012873 0.000028771 12 6 0.000017930 -0.000009941 0.000033595 13 6 -0.000002635 -0.000010108 0.000030884 14 6 0.000001386 0.000010491 0.000005393 15 6 -0.000006977 0.000015466 -0.000018637 16 6 -0.000000082 0.000002950 -0.000006926 17 6 -0.000006719 -0.000003389 -0.000008536 18 6 0.000000669 -0.000006932 0.000002791 19 6 0.000011925 -0.000003271 0.000011943 20 6 0.000015914 0.000009112 -0.000009633 21 6 0.000024267 0.000031821 -0.000008674 22 6 -0.000012048 -0.000000602 -0.000005938 23 6 -0.000006843 0.000002691 0.000006557 24 6 -0.000017501 0.000003152 0.000001605 25 6 0.000035864 0.000002290 0.000057207 26 6 -0.000000156 -0.000005979 0.000027601 27 6 0.000006405 -0.000000112 -0.000010214 28 6 0.000042703 -0.000003038 0.000012893 29 6 -0.000012948 0.000004693 -0.000030749 30 6 -0.000006909 -0.000019026 -0.000031361 31 6 -0.000040269 0.000036765 0.000088376 32 1 0.000003170 0.000009172 -0.000018265 33 1 0.000000014 -0.000006067 0.000017100 34 1 -0.000001178 0.000000861 -0.000004281 35 1 0.000003168 -0.000004016 -0.000013923 36 1 0.000004678 0.000002896 0.000003601 37 1 -0.000000181 0.000005925 -0.000000117 38 1 -0.000006662 0.000015690 -0.000002957 39 1 -0.000007531 -0.000002933 -0.000005195 40 1 -0.000001617 -0.000001565 0.000001202 41 1 0.000000259 0.000001636 -0.000003375 42 1 0.000006988 -0.000006280 -0.000014223 43 1 -0.000007725 -0.000005627 0.000001093 44 1 -0.000000037 -0.000007386 0.000006749 45 1 0.000005868 0.000010502 -0.000014718 46 1 0.000008124 0.000004673 -0.000000709 47 1 -0.000006611 -0.000002504 0.000000651 48 1 -0.000004856 -0.000001614 0.000003013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088376 RMS 0.000018928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063729 RMS 0.000014103 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.87D-07 DEPred=-2.18D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 8.10D-03 DXMaxT set to 2.60D-01 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00227 0.00267 0.00406 0.00623 0.00700 Eigenvalues --- 0.00943 0.01070 0.01171 0.01443 0.01471 Eigenvalues --- 0.01583 0.01655 0.01726 0.01739 0.01901 Eigenvalues --- 0.02011 0.02017 0.02077 0.02090 0.02091 Eigenvalues --- 0.02118 0.02125 0.02130 0.02136 0.02138 Eigenvalues --- 0.02163 0.02169 0.02189 0.02197 0.02227 Eigenvalues --- 0.02233 0.02240 0.02323 0.02429 0.02437 Eigenvalues --- 0.02526 0.02814 0.03378 0.03782 0.04783 Eigenvalues --- 0.04867 0.05285 0.05527 0.05622 0.05779 Eigenvalues --- 0.05826 0.06622 0.07875 0.09393 0.12864 Eigenvalues --- 0.14696 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16012 0.16048 0.16124 0.16191 0.17013 Eigenvalues --- 0.17828 0.18843 0.19720 0.21836 0.22255 Eigenvalues --- 0.22537 0.23017 0.23194 0.23614 0.24140 Eigenvalues --- 0.24197 0.24604 0.24784 0.24912 0.24969 Eigenvalues --- 0.25000 0.25025 0.25071 0.25254 0.25654 Eigenvalues --- 0.26458 0.26847 0.27695 0.28498 0.29106 Eigenvalues --- 0.30917 0.31698 0.32696 0.32909 0.34417 Eigenvalues --- 0.34523 0.34620 0.34670 0.34861 0.35122 Eigenvalues --- 0.35237 0.35412 0.35436 0.35453 0.35539 Eigenvalues --- 0.35597 0.35625 0.35668 0.35885 0.36026 Eigenvalues --- 0.36348 0.39267 0.40800 0.41150 0.41693 Eigenvalues --- 0.42371 0.42595 0.43521 0.44808 0.45326 Eigenvalues --- 0.45988 0.46094 0.46452 0.46766 0.46971 Eigenvalues --- 0.47254 0.47549 0.47860 0.48621 0.51354 Eigenvalues --- 0.51676 0.52226 0.53623 0.54407 0.59244 Eigenvalues --- 0.61170 0.64889 1.25713 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.14628727D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92300 0.65426 -0.27884 -0.13559 -0.07552 RFO-DIIS coefs: -0.02489 -0.02625 -0.03616 Iteration 1 RMS(Cart)= 0.00088314 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34187 0.00002 -0.00020 0.00014 -0.00006 3.34181 R2 3.26067 -0.00002 0.00008 -0.00007 0.00001 3.26068 R3 2.57572 -0.00001 -0.00001 0.00000 -0.00001 2.57571 R4 2.54631 0.00000 0.00001 -0.00002 -0.00000 2.54631 R5 2.67153 -0.00000 0.00007 -0.00007 0.00001 2.67154 R6 1.84843 0.00002 0.00003 -0.00000 0.00003 1.84846 R7 2.57444 -0.00004 0.00008 -0.00010 -0.00003 2.57441 R8 2.75412 0.00004 0.00013 -0.00007 0.00007 2.75419 R9 2.54799 0.00002 -0.00007 0.00008 0.00000 2.54799 R10 2.45366 0.00002 -0.00001 0.00003 0.00002 2.45368 R11 2.61615 0.00001 -0.00010 0.00009 -0.00001 2.61613 R12 2.50826 0.00001 0.00001 -0.00001 0.00000 2.50827 R13 2.50625 0.00001 0.00003 -0.00004 -0.00001 2.50624 R14 2.56723 -0.00000 -0.00010 0.00008 -0.00002 2.56721 R15 2.19967 0.00004 -0.00004 0.00004 0.00000 2.19967 R16 2.97179 -0.00002 -0.00005 0.00003 -0.00003 2.97177 R17 2.93930 0.00004 -0.00005 0.00007 0.00003 2.93933 R18 2.91494 0.00000 -0.00018 0.00021 0.00003 2.91497 R19 2.90980 -0.00001 -0.00003 0.00005 0.00001 2.90981 R20 2.85737 -0.00001 0.00003 -0.00002 0.00001 2.85738 R21 2.06657 -0.00002 0.00010 -0.00011 -0.00002 2.06656 R22 2.06342 0.00000 0.00001 0.00000 0.00001 2.06343 R23 2.05849 -0.00000 0.00008 -0.00008 0.00000 2.05849 R24 2.64195 -0.00001 -0.00002 0.00005 0.00003 2.64199 R25 2.64650 0.00002 -0.00013 0.00011 -0.00002 2.64649 R26 2.06069 0.00001 -0.00004 0.00004 -0.00000 2.06069 R27 2.06495 -0.00001 0.00004 -0.00005 -0.00001 2.06494 R28 2.06614 -0.00000 0.00003 -0.00004 -0.00001 2.06613 R29 2.62217 -0.00001 0.00002 -0.00004 -0.00002 2.62215 R30 2.63556 -0.00001 0.00006 -0.00005 0.00001 2.63557 R31 2.04687 -0.00000 0.00002 -0.00002 0.00000 2.04687 R32 2.59793 0.00001 0.00003 -0.00002 0.00001 2.59794 R33 2.78618 -0.00000 -0.00001 0.00003 0.00002 2.78620 R34 2.62642 0.00001 -0.00001 0.00004 0.00003 2.62644 R35 2.04651 0.00000 -0.00002 0.00002 0.00000 2.04652 R36 2.62452 0.00001 -0.00005 0.00004 -0.00001 2.62451 R37 2.04812 0.00000 -0.00002 0.00003 0.00000 2.04812 R38 2.04249 -0.00001 0.00005 -0.00006 -0.00001 2.04249 R39 2.04059 -0.00000 -0.00001 0.00001 -0.00000 2.04059 R40 2.65800 0.00002 -0.00006 0.00008 0.00001 2.65801 R41 2.65732 0.00001 -0.00012 0.00015 0.00003 2.65734 R42 2.04292 -0.00001 0.00003 -0.00004 -0.00001 2.04292 R43 2.62236 0.00001 0.00000 -0.00002 -0.00002 2.62234 R44 2.04986 -0.00002 0.00006 -0.00006 -0.00000 2.04985 R45 2.62440 -0.00001 0.00007 -0.00008 -0.00001 2.62439 R46 2.04726 -0.00001 0.00004 -0.00006 -0.00001 2.04725 R47 2.65731 0.00001 -0.00007 0.00009 0.00002 2.65733 R48 2.04940 -0.00000 0.00001 -0.00001 0.00000 2.04941 R49 2.65510 0.00002 -0.00007 0.00007 0.00000 2.65510 R50 2.04959 -0.00000 0.00000 0.00000 0.00001 2.04960 R51 2.70667 -0.00002 0.00010 -0.00012 -0.00002 2.70665 A1 1.55617 -0.00001 0.00003 -0.00002 0.00001 1.55618 A2 1.87847 -0.00000 0.00007 -0.00018 -0.00010 1.87837 A3 2.09999 0.00004 0.00021 -0.00009 0.00012 2.10010 A4 1.90584 -0.00002 -0.00014 0.00013 -0.00001 1.90583 A5 2.27707 -0.00002 -0.00005 -0.00003 -0.00009 2.27699 A6 1.96442 -0.00002 0.00005 -0.00007 -0.00001 1.96441 A7 1.79171 0.00000 0.00022 -0.00024 -0.00002 1.79169 A8 1.79222 -0.00005 0.00019 -0.00024 -0.00004 1.79217 A9 1.87036 -0.00002 0.00005 -0.00013 -0.00008 1.87028 A10 1.90395 0.00005 0.00012 -0.00004 0.00008 1.90403 A11 1.93143 -0.00001 0.00003 0.00003 0.00006 1.93149 A12 1.91962 -0.00002 0.00018 -0.00019 -0.00001 1.91961 A13 1.90858 0.00002 -0.00019 0.00016 -0.00002 1.90856 A14 1.92903 -0.00002 -0.00018 0.00015 -0.00002 1.92901 A15 1.94332 0.00000 -0.00013 0.00010 -0.00003 1.94329 A16 1.97764 -0.00001 0.00013 -0.00012 0.00001 1.97765 A17 1.85250 -0.00000 0.00010 -0.00010 0.00000 1.85250 A18 1.91749 0.00000 0.00002 -0.00002 0.00000 1.91750 A19 1.89873 -0.00000 -0.00004 0.00007 0.00002 1.89875 A20 1.87013 0.00001 -0.00009 0.00008 -0.00001 1.87012 A21 1.95473 0.00006 0.00017 -0.00009 0.00008 1.95481 A22 1.89031 -0.00001 0.00011 -0.00004 0.00007 1.89038 A23 1.87400 -0.00003 -0.00014 0.00002 -0.00013 1.87387 A24 1.89382 -0.00001 -0.00005 0.00012 0.00006 1.89388 A25 1.94190 -0.00002 -0.00014 0.00006 -0.00008 1.94181 A26 1.90810 0.00000 0.00006 -0.00007 -0.00000 1.90810 A27 2.14716 0.00000 -0.00021 0.00017 -0.00005 2.14711 A28 2.10854 0.00000 0.00012 -0.00008 0.00003 2.10857 A29 2.02747 -0.00000 0.00009 -0.00008 0.00001 2.02748 A30 1.92433 0.00002 -0.00021 0.00022 0.00001 1.92435 A31 1.93251 -0.00001 0.00002 -0.00004 -0.00002 1.93249 A32 1.91896 -0.00001 0.00008 -0.00009 -0.00001 1.91894 A33 1.90011 -0.00000 0.00002 -0.00002 0.00000 1.90011 A34 1.89670 -0.00000 0.00006 -0.00003 0.00002 1.89672 A35 1.89048 0.00000 0.00004 -0.00004 -0.00000 1.89047 A36 1.97862 0.00001 -0.00000 0.00002 0.00001 1.97863 A37 2.10741 -0.00002 0.00006 -0.00004 0.00002 2.10743 A38 2.19666 0.00000 -0.00006 0.00003 -0.00003 2.19662 A39 2.08103 -0.00000 -0.00010 0.00010 0.00001 2.08104 A40 2.04037 -0.00000 0.00015 -0.00015 0.00001 2.04037 A41 2.16179 0.00001 -0.00006 0.00004 -0.00002 2.16177 A42 2.13305 0.00000 -0.00006 0.00006 0.00000 2.13305 A43 2.05639 0.00001 -0.00004 0.00005 0.00001 2.05640 A44 2.09372 -0.00001 0.00009 -0.00010 -0.00001 2.09371 A45 1.99805 0.00001 -0.00002 0.00002 0.00000 1.99806 A46 2.07495 0.00001 -0.00013 0.00014 0.00002 2.07497 A47 2.21017 -0.00001 0.00015 -0.00017 -0.00002 2.21015 A48 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04695 A49 2.11224 0.00000 0.00001 0.00000 0.00002 2.11225 A50 2.12400 0.00000 -0.00001 -0.00001 -0.00002 2.12398 A51 2.06857 -0.00000 0.00001 -0.00002 -0.00001 2.06856 A52 2.12160 -0.00000 -0.00000 0.00001 0.00000 2.12160 A53 2.09301 0.00000 -0.00000 0.00001 0.00001 2.09302 A54 1.93038 0.00004 -0.00002 0.00005 0.00003 1.93042 A55 2.14389 -0.00003 0.00010 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1.05836 D62 -1.03012 -0.00000 0.00031 -0.00018 0.00013 -1.02999 D63 1.96569 -0.00000 0.00001 -0.00011 -0.00010 1.96559 D64 -1.21233 -0.00000 -0.00016 0.00008 -0.00008 -1.21241 D65 -2.13157 -0.00000 -0.00005 -0.00008 -0.00012 -2.13169 D66 0.97359 -0.00000 -0.00021 0.00011 -0.00010 0.97349 D67 -0.07160 0.00000 -0.00014 0.00004 -0.00010 -0.07170 D68 3.03356 0.00000 -0.00030 0.00023 -0.00008 3.03348 D69 0.00097 0.00000 0.00001 -0.00012 -0.00011 0.00086 D70 -3.13999 -0.00000 -0.00001 -0.00006 -0.00007 -3.14006 D71 3.13618 0.00000 -0.00007 -0.00000 -0.00007 3.13610 D72 -0.00478 0.00000 -0.00010 0.00006 -0.00003 -0.00481 D73 3.13956 0.00000 -0.00007 0.00015 0.00008 3.13964 D74 0.00595 0.00000 -0.00000 0.00008 0.00008 0.00603 D75 0.00420 -0.00000 0.00002 0.00003 0.00005 0.00425 D76 -3.12941 0.00000 0.00008 -0.00003 0.00005 -3.12936 D77 -3.13907 -0.00000 0.00007 -0.00004 0.00003 -3.13903 D78 0.00273 -0.00000 0.00002 -0.00000 0.00002 0.00275 D79 0.00190 -0.00000 0.00009 -0.00010 -0.00000 0.00190 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3.14107 D98 -0.00227 0.00000 -0.00006 0.00004 -0.00002 -0.00229 D99 -0.00141 0.00000 -0.00008 0.00009 0.00001 -0.00140 D100 3.13846 -0.00000 0.00001 -0.00005 -0.00004 3.13842 D101 -3.13637 -0.00000 -0.00002 -0.00008 -0.00009 -3.13646 D102 0.01227 -0.00000 -0.00004 -0.00014 -0.00018 0.01209 D103 0.00424 -0.00000 -0.00006 -0.00002 -0.00008 0.00416 D104 -3.13031 -0.00000 -0.00008 -0.00008 -0.00016 -3.13047 D105 3.13717 0.00000 -0.00000 0.00008 0.00008 3.13725 D106 -0.00242 0.00000 0.00000 0.00007 0.00008 -0.00235 D107 -0.00346 0.00000 0.00004 0.00003 0.00007 -0.00340 D108 3.14013 0.00000 0.00004 0.00002 0.00006 3.14019 D109 -0.00218 0.00000 0.00004 0.00002 0.00006 -0.00213 D110 -3.14041 -0.00000 0.00000 -0.00002 -0.00001 -3.14042 D111 3.13247 0.00000 0.00006 0.00008 0.00014 3.13261 D112 -0.00575 0.00000 0.00002 0.00005 0.00007 -0.00568 D113 0.00064 -0.00000 -0.00000 -0.00003 -0.00003 0.00061 D114 -3.13990 0.00000 -0.00001 -0.00000 -0.00001 -3.13992 D115 3.14020 -0.00000 -0.00001 -0.00002 -0.00003 3.14017 D116 -0.00034 0.00000 -0.00002 0.00000 -0.00001 -0.00035 D117 -0.00072 -0.00000 -0.00000 -0.00002 -0.00002 -0.00074 D118 -3.14110 -0.00000 -0.00003 -0.00003 -0.00006 -3.14116 D119 3.13752 -0.00000 0.00003 0.00001 0.00005 3.13757 D120 -0.00285 -0.00000 0.00001 -0.00000 0.00001 -0.00284 D121 0.00149 0.00000 -0.00002 0.00003 0.00001 0.00150 D122 -3.14132 0.00000 0.00001 0.00004 0.00005 -3.14128 D123 -3.14115 0.00000 -0.00001 -0.00000 -0.00001 -3.14116 D124 -0.00078 0.00000 0.00002 0.00001 0.00003 -0.00075 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.004837 0.000006 NO RMS Displacement 0.000883 0.000004 NO Predicted change in Energy=-1.905557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753742 -1.796659 2.574842 2 9 0 -3.572207 -1.096596 1.759787 3 9 0 -7.054894 -1.117188 -1.391880 4 8 0 -0.881358 0.251263 -1.296140 5 7 0 -2.100852 2.062189 0.694039 6 7 0 1.546254 -1.030018 0.247015 7 7 0 -1.782952 2.763493 -0.429805 8 7 0 -3.431345 3.812911 0.712465 9 7 0 8.646673 1.038522 -1.644177 10 6 0 -1.567991 -0.225887 -0.156202 11 6 0 -0.895523 -1.586798 0.254593 12 6 0 -1.421478 0.808627 0.996042 13 6 0 -3.056702 -0.468355 -0.479260 14 6 0 -0.814440 -2.554904 -0.940063 15 6 0 0.474587 -1.415213 0.870777 16 6 0 -3.985374 -0.888351 0.477714 17 6 0 -3.548979 -0.280673 -1.776844 18 6 0 2.658531 -1.000842 1.070754 19 6 0 -5.327388 -1.113335 0.206123 20 6 0 -4.888449 -0.493506 -2.101899 21 6 0 -3.085261 2.705023 1.354133 22 6 0 2.416461 -1.384218 2.368604 23 6 0 -5.756551 -0.906380 -1.099512 24 6 0 3.951691 -0.572820 0.506507 25 6 0 -2.611715 3.798601 -0.370840 26 6 0 5.140425 -0.620050 1.256900 27 6 0 4.009543 -0.101528 -0.817106 28 6 0 6.346952 -0.206973 0.709797 29 6 0 5.211998 0.313400 -1.374430 30 6 0 6.392505 0.264909 -0.614080 31 6 0 7.635931 0.691684 -1.182616 32 1 0 -1.540899 -2.025787 1.020546 33 1 0 -0.359808 1.019717 1.139512 34 1 0 -1.841916 0.426709 1.925533 35 1 0 -0.158519 -2.149184 -1.710958 36 1 0 -1.804840 -2.721579 -1.370601 37 1 0 -0.415457 -3.518772 -0.612670 38 1 0 -1.052720 1.211869 -1.364527 39 1 0 -2.849910 0.033443 -2.542261 40 1 0 -6.007725 -1.436758 0.984176 41 1 0 -5.258067 -0.344981 -3.109861 42 1 0 -3.505320 2.339708 2.280580 43 1 0 3.104769 -1.442749 3.198572 44 1 0 -2.616873 4.564925 -1.133349 45 1 0 5.129358 -0.988460 2.277097 46 1 0 3.095980 -0.065105 -1.398259 47 1 0 7.257164 -0.249086 1.297913 48 1 0 5.244544 0.676574 -2.395902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457380 0.000000 3 F 8.784723 4.697078 0.000000 4 O 4.674616 4.289066 6.324111 0.000000 5 N 5.155272 3.643986 6.245161 2.954223 0.000000 6 N 2.575771 5.337749 8.756331 3.149017 4.802391 7 N 6.021438 4.784981 6.616544 2.806192 1.362320 8 N 7.242284 5.021951 6.470260 4.818948 2.198994 9 N 9.388117 12.862610 15.850866 9.566832 11.046467 10 C 3.913614 2.906206 5.694508 1.413717 2.498428 11 C 2.854413 3.109750 6.392907 2.404878 3.867950 12 C 3.743221 2.973015 6.414540 2.420017 1.457455 13 C 5.060771 2.381966 4.152036 2.432543 2.948548 14 C 3.922842 4.125667 6.419847 2.829459 5.063861 15 C 1.768409 4.155526 7.867752 3.051434 4.330871 16 C 5.261387 1.363006 3.601347 3.752359 3.507693 17 C 6.304665 3.629605 3.624831 2.762288 3.700181 18 C 2.554179 6.269452 10.021413 4.438554 5.672371 19 C 6.561852 2.344101 2.353276 4.887342 4.553301 20 C 7.443415 4.124176 2.363597 4.154601 4.703142 21 C 6.040961 3.854086 6.156937 4.231084 1.348339 22 C 1.725479 6.026403 10.194072 5.194300 5.923513 23 C 7.528438 3.603211 1.347448 5.014609 5.039183 24 C 4.000334 7.645528 11.182358 5.223696 6.603917 25 C 7.163119 5.424488 6.704427 4.053878 2.100017 26 C 4.729099 8.740135 12.489556 6.598414 7.742565 27 C 4.997902 8.069292 11.125812 4.926950 6.655986 28 C 6.106512 10.014171 13.596140 7.515465 8.747270 29 C 6.318635 9.432586 12.350042 6.094175 7.798372 30 C 6.798157 10.333655 13.540595 7.305783 8.779436 31 C 8.226473 11.725103 14.803248 8.529423 10.010248 32 H 2.780955 2.352889 6.086830 3.314662 4.139046 33 H 3.351439 3.896542 7.469839 2.606709 2.077602 34 H 3.478851 2.311242 6.368987 3.366397 2.063594 35 H 4.395973 4.980691 6.980460 2.541007 5.224207 36 H 4.792530 3.945058 5.489772 3.113864 5.218697 37 H 3.806959 4.632555 7.103302 3.859709 5.974544 38 H 5.275716 4.630138 6.438273 0.978165 2.461569 39 H 6.520761 4.506254 4.508794 2.339971 3.892370 40 H 6.955371 2.578571 2.616167 5.859087 5.252664 41 H 8.400301 5.207737 2.603142 4.775005 5.498375 42 H 5.944386 3.476189 6.167380 4.903031 2.136974 43 H 2.457971 6.839002 11.153341 6.241900 6.756905 44 H 8.098239 6.429287 7.214519 4.652547 3.141546 45 H 4.459581 8.717600 12.725328 7.101664 8.005528 46 H 4.926449 7.449964 10.205252 3.991207 5.992509 47 H 6.805883 10.872299 14.588475 8.556576 9.658112 48 H 7.140902 9.907017 12.470037 6.238352 8.088418 6 7 8 9 10 6 N 0.000000 7 N 5.092390 0.000000 8 N 6.960395 2.263461 0.000000 9 N 7.633571 10.640832 12.614654 0.000000 10 C 3.241564 3.009562 4.531948 10.399623 0.000000 11 C 2.504463 4.492323 5.983050 10.077258 1.572591 12 C 3.570587 2.446469 3.625700 10.411113 1.555427 13 C 4.693628 3.474152 4.459799 11.857347 1.542535 14 C 3.050787 5.429892 7.080120 10.145005 2.570330 15 C 1.298432 4.924386 6.527989 8.895437 2.577073 16 C 5.538249 4.360071 4.739612 12.953141 2.585430 17 C 5.533437 3.768330 4.792486 12.267510 2.560038 18 C 1.384398 6.012376 7.770918 6.883872 4.468721 19 C 6.874269 5.291241 5.302760 14.259330 3.879679 20 C 6.871000 4.800838 5.346870 13.629238 3.857823 21 C 6.052039 2.209493 1.326246 12.223148 3.629525 22 C 2.320314 6.532203 7.996860 7.796642 4.857184 23 C 7.426936 5.450317 5.564310 14.544145 4.347060 24 C 2.462213 6.700283 8.589893 5.409687 5.570138 25 C 6.402032 1.327317 1.358509 11.661506 4.163163 26 C 3.755797 7.888377 9.665547 4.843643 6.866955 27 C 2.839408 6.473897 8.545713 4.846312 5.617931 28 C 4.892675 8.730275 10.572349 3.518688 7.962200 29 C 4.227474 7.471586 9.555578 3.520732 6.909643 30 C 5.089643 8.550730 10.528820 2.596315 7.988744 31 C 6.487855 9.673390 11.654097 1.164017 9.306323 32 H 3.334729 5.009921 6.144843 10.967103 2.150607 33 H 2.937863 2.743875 4.173564 9.426875 2.165666 34 H 4.052058 3.318382 3.932453 11.096289 2.198758 35 H 2.827090 5.330529 7.220176 9.364685 2.846568 36 H 4.087528 5.565213 7.048704 11.110685 2.785559 37 H 3.283483 6.431978 8.037732 10.195838 3.518492 38 H 3.791806 1.953070 4.091109 9.704971 1.947485 39 H 5.313875 3.613038 5.021522 11.575325 2.721001 40 H 7.600753 6.122921 5.854109 15.092602 4.741087 41 H 7.618181 5.377893 5.935920 14.050057 4.728101 42 H 6.403815 3.239187 2.152855 12.836189 4.034034 43 H 3.363184 7.399150 8.747770 7.766699 5.879622 44 H 7.109179 2.106075 2.153118 11.813718 5.000685 45 H 4.118446 8.317723 9.939159 5.644160 7.166377 46 H 2.457567 5.722137 7.880364 5.664685 4.829202 47 H 5.859073 9.684232 11.449314 3.499223 8.944180 48 H 4.855390 7.589893 9.734968 3.502938 7.227816 11 12 13 14 15 11 C 0.000000 12 C 2.562115 0.000000 13 C 2.541681 2.545812 0.000000 14 C 1.539807 3.928147 3.097379 0.000000 15 C 1.512060 2.925101 3.897324 2.497924 0.000000 16 C 3.175656 3.118006 1.398080 3.852572 4.508141 17 C 3.587970 3.660838 1.400460 3.653770 4.948349 18 C 3.693340 4.463880 5.945583 4.303489 2.231884 19 C 4.457347 4.424256 2.458001 4.874276 5.847718 20 C 4.763591 4.828320 2.447221 4.711345 6.200685 21 C 4.942030 2.548081 3.665034 6.171449 5.466487 22 C 3.934377 4.628419 6.237358 4.770377 2.452615 23 C 5.091773 5.111306 2.804597 5.212246 6.555000 24 C 4.958538 5.569469 7.078150 5.360711 3.596189 25 C 5.686739 3.496423 4.291466 6.627309 6.184717 26 C 6.194505 6.720695 8.380343 6.635565 4.748834 27 C 5.235860 5.797575 7.083820 5.413407 4.131662 28 C 7.386783 7.839763 9.482134 7.714943 5.997535 29 C 6.600476 7.061685 8.353674 6.688333 5.520156 30 C 7.569594 7.996652 9.478573 7.745816 6.328456 31 C 8.946661 9.316484 10.778348 9.055823 7.742111 32 H 1.093575 2.837034 2.640581 2.156778 2.111259 33 H 2.804281 1.091919 3.479658 4.160437 2.587917 34 H 2.782429 1.089304 2.838992 4.261145 3.141874 35 H 2.173210 4.203756 3.569556 1.090468 2.757696 36 H 2.180789 4.267355 2.727391 1.092720 3.453426 37 H 2.171435 4.725083 4.037203 1.093350 2.723555 38 H 3.237097 2.422989 2.760942 3.798095 3.772374 39 H 3.777194 3.893703 2.133199 3.661928 4.979930 40 H 5.166180 5.106424 3.433364 5.650058 6.483340 41 H 5.647428 5.736608 3.432389 5.416420 7.060750 42 H 5.131580 2.887325 3.962726 6.447527 5.650366 43 H 4.968914 5.514231 7.241520 5.807356 3.512442 44 H 6.537058 4.480296 5.094624 7.346978 7.023937 45 H 6.383395 6.912603 8.653299 6.937766 4.881266 46 H 4.580346 5.186860 6.233993 4.658372 3.720621 47 H 8.327323 8.748069 10.468154 8.687700 6.895336 48 H 7.060340 7.480546 8.596223 7.019487 6.148110 16 17 18 19 20 16 C 0.000000 17 C 2.375446 0.000000 18 C 6.671269 6.867360 0.000000 19 C 1.387581 2.790740 8.033377 0.000000 20 C 2.761494 1.394682 8.202440 2.429778 0.000000 21 C 3.806659 4.351141 6.841409 4.574376 5.042443 22 C 6.693642 7.347722 1.374769 8.044681 8.610486 23 C 2.371715 2.392417 8.690948 1.389854 1.388828 24 C 7.943387 7.845960 1.474395 9.299661 9.217274 25 C 4.957267 4.415403 7.272436 5.642241 5.157738 26 C 9.162933 9.210023 2.517827 10.531979 10.577138 27 C 8.137220 7.621315 2.489581 9.447170 8.998811 28 C 10.357369 10.203835 3.790114 11.720298 11.585420 29 C 9.458663 8.790311 3.771784 10.752320 10.158707 30 C 10.498685 10.024110 4.287581 11.829124 11.403890 31 C 11.845165 11.242811 5.719863 13.161851 12.613875 32 H 2.750252 3.860467 4.322990 3.979115 4.827384 33 H 4.150113 4.512977 3.632871 5.486163 5.771064 34 H 2.901720 4.137880 4.798184 4.180505 5.133066 35 H 4.585281 3.871808 4.122181 5.609402 5.026564 36 H 3.395839 3.027388 5.370552 4.181011 3.873984 37 H 4.566439 4.653982 4.315471 5.530246 5.601580 38 H 4.050339 2.937516 4.959845 5.113346 4.262023 39 H 3.355478 1.083157 6.668323 3.873837 2.151101 40 H 2.155727 3.873655 8.677644 1.082971 3.415606 41 H 3.845216 2.168421 8.976648 3.404544 1.083819 42 H 3.728424 4.830217 7.114493 4.421178 5.398729 43 H 7.614497 8.389133 2.218562 8.953465 9.637821 44 H 5.848636 4.976216 7.979080 6.433018 5.629020 45 H 9.291187 9.604631 2.749619 10.660585 10.944270 46 H 7.371743 6.659225 2.676376 8.638632 8.026814 47 H 11.290530 11.235117 4.665208 12.661354 12.614848 48 H 9.792755 8.867108 4.638846 11.033588 10.204561 21 22 23 24 25 21 C 0.000000 22 C 6.929645 0.000000 23 C 5.118436 8.891247 0.000000 24 C 7.809059 2.546115 9.845837 0.000000 25 C 2.096590 7.723258 5.705944 7.934567 0.000000 26 C 8.872850 3.039707 11.152522 1.406559 9.070264 27 C 7.932669 3.785757 9.803271 1.406206 7.697481 28 C 9.892498 4.425642 12.257958 2.431552 9.872695 29 C 9.055905 4.970638 11.039588 2.431396 8.623474 30 C 9.982788 5.236883 12.215036 2.813375 9.675852 31 C 11.199668 6.645555 13.487745 4.245672 10.739002 32 H 4.987674 4.229606 4.849685 5.704725 6.083263 33 H 3.211606 3.872627 6.152066 4.639600 3.882582 34 H 2.657653 4.648606 5.123709 6.048022 4.151575 35 H 6.443906 4.884518 5.766835 4.929087 6.571928 36 H 6.205776 5.795651 4.357115 6.424823 6.645548 37 H 7.052077 4.632933 5.965643 5.385459 7.643688 38 H 3.708348 5.719366 5.165582 5.632940 3.179475 39 H 4.730181 7.339006 3.378365 7.478256 4.352956 40 H 5.082521 8.537348 2.164751 10.008223 6.385761 41 H 5.826735 9.486409 2.145962 9.896952 5.628026 42 H 1.080837 6.995917 5.199053 8.199827 3.155459 43 H 7.676095 1.079834 9.863276 2.953178 8.537601 44 H 3.141050 8.543443 6.308241 8.498916 1.081065 45 H 9.053930 2.743139 11.397861 2.166713 9.479016 46 H 7.311430 4.048588 8.897432 2.148988 6.968615 47 H 10.756192 5.085992 13.249017 3.414276 10.796447 48 H 9.357511 5.911466 11.189748 3.414152 8.693028 26 27 28 29 30 26 C 0.000000 27 C 2.418525 0.000000 28 C 1.387682 2.793928 0.000000 29 C 2.792911 1.388767 2.429591 0.000000 30 C 2.418971 2.419505 1.406199 1.405020 0.000000 31 C 3.728194 3.730077 2.459731 2.460761 1.432298 32 H 6.831694 6.155253 8.100792 7.537196 8.417730 33 H 5.740660 4.916987 6.831548 6.153357 7.017018 34 H 7.091957 6.483878 8.302838 7.788472 8.618671 35 H 6.263006 4.729123 7.207870 5.917772 7.067312 36 H 7.717311 6.401411 8.780832 7.645072 8.757162 37 H 6.539549 5.594637 7.645070 6.850844 7.788747 38 H 6.970140 5.258439 7.814798 6.328825 7.542630 39 H 8.871648 7.074353 9.757866 8.150863 9.444241 40 H 11.181353 10.265141 12.418764 11.597770 12.618074 41 H 11.281529 9.550109 12.218236 10.633318 11.930495 42 H 9.195488 8.486958 10.296611 9.667298 10.519068 43 H 2.931009 4.329337 4.269999 5.332618 5.316165 44 H 9.631870 8.110806 10.320773 8.912059 9.996432 45 H 1.084735 3.408039 2.132999 3.877541 3.394904 46 H 3.396703 1.083357 3.877221 2.149736 3.404544 47 H 2.149391 3.878418 1.084500 3.411820 2.160450 48 H 3.877504 2.150178 3.411938 1.084600 2.159206 31 32 33 34 35 31 C 0.000000 32 H 9.821037 0.000000 33 H 8.332569 3.268673 0.000000 34 H 9.977994 2.631416 1.779363 0.000000 35 H 8.312829 3.063872 4.267040 4.763729 0.000000 36 H 10.040610 2.504272 4.731393 4.558244 1.775909 37 H 9.103714 2.482543 4.865298 4.903476 1.774267 38 H 8.706109 4.050841 2.605237 3.473299 3.495181 39 H 10.594091 4.318279 4.552889 4.596944 3.563497 40 H 13.977647 4.505643 6.160956 4.659682 6.479546 41 H 13.078384 5.805403 6.626651 6.133579 5.587260 42 H 11.782919 4.950170 3.597035 2.559793 6.876308 43 H 6.654474 5.163909 4.723003 5.439227 5.937304 44 H 10.960128 7.016728 4.777943 5.204052 7.173312 45 H 4.590795 6.866389 5.954647 7.122146 6.724099 46 H 4.607644 5.585297 4.422622 5.972629 3.877233 47 H 2.679838 8.979950 7.723549 9.145702 8.225329 48 H 2.681608 8.063318 6.635183 8.303923 6.135727 36 37 38 39 40 36 H 0.000000 37 H 1.772107 0.000000 38 H 4.004714 4.832221 0.000000 39 H 3.170978 4.718910 2.450641 0.000000 40 H 4.985979 6.177230 6.089640 4.956717 0.000000 41 H 4.538504 6.305536 4.811956 2.502917 4.302918 42 H 6.468337 7.227720 4.535866 5.385928 4.712154 43 H 6.827665 5.588151 6.719642 8.402054 9.377694 44 H 7.335450 8.394254 3.707155 4.751176 7.211241 45 H 8.024494 6.745236 7.504730 9.377591 11.220840 46 H 5.574554 4.987500 4.340911 6.055746 9.509726 47 H 9.764943 8.556301 8.847437 10.815716 13.321648 48 H 7.892560 7.267492 6.403577 8.121282 11.937532 41 42 43 44 45 41 H 0.000000 42 H 6.271884 0.000000 43 H 10.532732 7.670917 0.000000 44 H 5.915207 4.170833 9.359213 0.000000 45 H 11.718873 9.253885 2.270342 10.123010 0.000000 46 H 8.532175 7.930583 4.798837 7.358264 4.300634 47 H 13.269087 11.112990 4.720140 11.250882 2.456224 48 H 10.576301 10.059604 6.353605 8.860880 4.962109 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.482278 4.307174 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693650 0.0623512 0.0590634 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3381781692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000013 -0.000041 -0.000044 Rot= 1.000000 -0.000020 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1628 968. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2343 1772. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496923 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018066 -0.000008967 0.000038434 2 9 -0.000005202 0.000005678 -0.000003089 3 9 -0.000005186 -0.000001463 -0.000004609 4 8 -0.000014196 -0.000030157 -0.000006069 5 7 0.000011314 -0.000011664 -0.000019526 6 7 0.000002545 0.000004011 -0.000031006 7 7 -0.000021043 -0.000011042 0.000019243 8 7 -0.000036433 0.000041162 0.000015725 9 7 0.000038400 0.000018600 0.000009631 10 6 0.000021312 0.000016211 -0.000032668 11 6 -0.000006235 -0.000015118 0.000029018 12 6 0.000004310 -0.000008119 0.000025046 13 6 -0.000000485 -0.000007160 0.000047104 14 6 -0.000000507 0.000011851 0.000012314 15 6 -0.000005034 0.000019221 -0.000036969 16 6 0.000009721 0.000006982 -0.000018782 17 6 -0.000006906 -0.000001739 -0.000009062 18 6 0.000009131 0.000003701 0.000006959 19 6 0.000001453 -0.000002779 0.000002800 20 6 0.000019461 0.000009288 -0.000011693 21 6 0.000000018 0.000006580 -0.000010296 22 6 -0.000015472 -0.000006316 -0.000009244 23 6 -0.000005520 -0.000002736 0.000016059 24 6 -0.000020980 0.000002566 -0.000000366 25 6 0.000016549 -0.000009129 0.000009424 26 6 -0.000007257 -0.000011525 0.000025269 27 6 0.000008156 -0.000010394 0.000008499 28 6 0.000035025 0.000007026 0.000001765 29 6 -0.000005681 0.000015375 -0.000037125 30 6 0.000012648 0.000002453 0.000036221 31 6 -0.000063175 -0.000026930 -0.000029271 32 1 -0.000000700 0.000004452 -0.000016291 33 1 -0.000001636 -0.000003930 0.000008893 34 1 0.000006490 -0.000001191 -0.000002040 35 1 0.000003471 -0.000004409 -0.000012676 36 1 0.000003708 0.000001441 0.000002151 37 1 0.000002165 0.000003829 -0.000000878 38 1 0.000006340 0.000004080 -0.000000150 39 1 -0.000007924 -0.000001768 -0.000006112 40 1 0.000000119 -0.000000809 0.000000752 41 1 0.000000945 0.000001433 -0.000001610 42 1 0.000007813 -0.000009187 -0.000010671 43 1 -0.000008844 -0.000006337 0.000000788 44 1 0.000000226 -0.000003280 0.000005660 45 1 0.000004459 0.000008347 -0.000014737 46 1 0.000004407 0.000003660 -0.000002426 47 1 -0.000007630 -0.000000811 -0.000000967 48 1 -0.000002207 -0.000000986 0.000006575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063175 RMS 0.000015518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049543 RMS 0.000010095 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= -1.32D-07 DEPred=-1.91D-07 R= 6.94D-01 Trust test= 6.94D-01 RLast= 5.04D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00175 0.00245 0.00405 0.00625 0.00691 Eigenvalues --- 0.00946 0.01073 0.01173 0.01435 0.01463 Eigenvalues --- 0.01583 0.01678 0.01734 0.01754 0.01904 Eigenvalues --- 0.02012 0.02018 0.02084 0.02091 0.02108 Eigenvalues --- 0.02117 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02169 0.02188 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02322 0.02421 0.02429 0.02484 Eigenvalues --- 0.02765 0.02825 0.03758 0.04762 0.04875 Eigenvalues --- 0.05221 0.05508 0.05559 0.05625 0.05797 Eigenvalues --- 0.06209 0.06662 0.08008 0.09393 0.12868 Eigenvalues --- 0.14744 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16020 0.16076 0.16148 0.16225 0.17034 Eigenvalues --- 0.17880 0.18820 0.19798 0.21890 0.22260 Eigenvalues --- 0.22555 0.23024 0.23262 0.23648 0.24165 Eigenvalues --- 0.24183 0.24605 0.24847 0.24934 0.25000 Eigenvalues --- 0.25008 0.25066 0.25266 0.25535 0.25707 Eigenvalues --- 0.26412 0.26965 0.27736 0.28494 0.28941 Eigenvalues --- 0.30659 0.31558 0.32679 0.32807 0.34418 Eigenvalues --- 0.34522 0.34588 0.34629 0.34827 0.35129 Eigenvalues --- 0.35270 0.35423 0.35435 0.35523 0.35570 Eigenvalues --- 0.35593 0.35622 0.35654 0.35891 0.36019 Eigenvalues --- 0.36222 0.39228 0.40739 0.41137 0.41695 Eigenvalues --- 0.42297 0.42457 0.43418 0.44849 0.45294 Eigenvalues --- 0.45910 0.46126 0.46735 0.46800 0.46964 Eigenvalues --- 0.47361 0.47543 0.47963 0.48612 0.51441 Eigenvalues --- 0.51623 0.52227 0.53608 0.54373 0.58916 Eigenvalues --- 0.61053 0.64736 1.25804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.16433773D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87141 0.28048 0.17837 -0.20066 -0.05829 RFO-DIIS coefs: -0.02964 -0.00796 -0.01986 -0.01386 Iteration 1 RMS(Cart)= 0.00077861 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34181 0.00003 -0.00010 0.00012 0.00001 3.34182 R2 3.26068 -0.00002 0.00006 -0.00009 -0.00002 3.26066 R3 2.57571 -0.00001 0.00000 -0.00001 -0.00001 2.57570 R4 2.54631 0.00001 -0.00002 0.00001 -0.00000 2.54630 R5 2.67154 -0.00001 0.00002 -0.00003 -0.00001 2.67153 R6 1.84846 0.00000 0.00002 -0.00000 0.00001 1.84848 R7 2.57441 -0.00003 0.00006 -0.00010 -0.00004 2.57437 R8 2.75419 0.00002 0.00005 -0.00001 0.00004 2.75423 R9 2.54799 0.00001 -0.00003 0.00004 0.00001 2.54801 R10 2.45368 0.00001 -0.00002 0.00004 0.00002 2.45370 R11 2.61613 0.00001 -0.00005 0.00005 0.00000 2.61614 R12 2.50827 0.00001 0.00000 0.00000 0.00000 2.50827 R13 2.50624 0.00002 0.00000 0.00000 0.00000 2.50624 R14 2.56721 0.00001 -0.00005 0.00005 -0.00000 2.56721 R15 2.19967 0.00003 -0.00002 0.00004 0.00001 2.19968 R16 2.97177 -0.00001 0.00002 -0.00004 -0.00002 2.97174 R17 2.93933 0.00002 -0.00004 0.00007 0.00003 2.93936 R18 2.91497 -0.00000 -0.00005 0.00007 0.00002 2.91499 R19 2.90981 -0.00001 0.00001 -0.00001 -0.00000 2.90981 R20 2.85738 -0.00001 0.00003 -0.00003 -0.00001 2.85737 R21 2.06656 -0.00001 0.00004 -0.00006 -0.00002 2.06654 R22 2.06343 -0.00000 0.00001 -0.00000 0.00000 2.06343 R23 2.05849 -0.00000 0.00004 -0.00005 -0.00001 2.05848 R24 2.64199 -0.00002 0.00001 -0.00000 0.00000 2.64199 R25 2.64649 0.00002 -0.00006 0.00007 0.00001 2.64649 R26 2.06069 0.00001 -0.00002 0.00003 0.00001 2.06069 R27 2.06494 -0.00000 0.00002 -0.00003 -0.00001 2.06493 R28 2.06613 -0.00000 0.00001 -0.00002 -0.00001 2.06613 R29 2.62215 0.00000 -0.00000 -0.00001 -0.00001 2.62213 R30 2.63557 -0.00001 0.00003 -0.00004 -0.00001 2.63556 R31 2.04687 -0.00000 0.00001 -0.00001 -0.00000 2.04687 R32 2.59794 0.00000 0.00001 -0.00000 0.00001 2.59794 R33 2.78620 -0.00001 0.00001 0.00000 0.00001 2.78621 R34 2.62644 0.00000 0.00000 0.00001 0.00002 2.62646 R35 2.04652 0.00000 -0.00001 0.00001 0.00000 2.04652 R36 2.62451 0.00001 -0.00003 0.00004 0.00001 2.62451 R37 2.04812 0.00000 -0.00001 0.00001 0.00001 2.04813 R38 2.04249 -0.00001 0.00003 -0.00005 -0.00002 2.04247 R39 2.04059 -0.00000 0.00000 -0.00001 -0.00001 2.04058 R40 2.65801 0.00002 -0.00004 0.00006 0.00002 2.65803 R41 2.65734 0.00000 -0.00004 0.00006 0.00002 2.65737 R42 2.04292 -0.00000 0.00002 -0.00003 -0.00001 2.04291 R43 2.62234 0.00002 -0.00001 0.00001 0.00000 2.62234 R44 2.04985 -0.00002 0.00004 -0.00006 -0.00002 2.04983 R45 2.62439 -0.00000 0.00002 -0.00004 -0.00001 2.62438 R46 2.04725 -0.00000 0.00002 -0.00003 -0.00001 2.04724 R47 2.65733 0.00000 -0.00002 0.00004 0.00002 2.65735 R48 2.04941 -0.00001 0.00001 -0.00002 -0.00000 2.04940 R49 2.65510 0.00001 -0.00004 0.00005 0.00001 2.65511 R50 2.04960 -0.00001 0.00001 -0.00001 -0.00000 2.04960 R51 2.70665 -0.00002 0.00005 -0.00008 -0.00003 2.70662 A1 1.55618 -0.00001 0.00003 -0.00004 -0.00001 1.55616 A2 1.87837 0.00001 0.00005 -0.00010 -0.00006 1.87831 A3 2.10010 0.00002 0.00011 -0.00002 0.00009 2.10019 A4 1.90583 -0.00001 -0.00006 0.00003 -0.00002 1.90581 A5 2.27699 -0.00001 -0.00004 -0.00001 -0.00005 2.27694 A6 1.96441 -0.00002 0.00005 -0.00009 -0.00003 1.96438 A7 1.79169 0.00001 0.00012 -0.00013 -0.00001 1.79169 A8 1.79217 -0.00004 0.00015 -0.00023 -0.00007 1.79210 A9 1.87028 -0.00001 0.00002 -0.00006 -0.00004 1.87024 A10 1.90403 0.00003 0.00000 0.00014 0.00014 1.90416 A11 1.93149 -0.00001 0.00004 -0.00003 0.00001 1.93151 A12 1.91961 -0.00002 0.00011 -0.00018 -0.00007 1.91954 A13 1.90856 0.00002 -0.00005 0.00003 -0.00002 1.90854 A14 1.92901 -0.00001 -0.00011 0.00009 -0.00002 1.92899 A15 1.94329 0.00001 -0.00005 0.00006 0.00001 1.94330 A16 1.97765 -0.00001 0.00007 -0.00009 -0.00002 1.97763 A17 1.85250 -0.00000 0.00005 -0.00007 -0.00002 1.85248 A18 1.91750 -0.00000 0.00001 -0.00002 -0.00001 1.91749 A19 1.89875 -0.00000 -0.00000 0.00002 0.00001 1.89876 A20 1.87012 0.00001 -0.00008 0.00011 0.00003 1.87015 A21 1.95481 0.00002 0.00005 0.00001 0.00006 1.95488 A22 1.89038 -0.00000 0.00006 0.00000 0.00007 1.89045 A23 1.87387 -0.00001 -0.00008 -0.00000 -0.00008 1.87379 A24 1.89388 -0.00000 -0.00002 0.00007 0.00005 1.89394 A25 1.94181 -0.00001 -0.00007 0.00000 -0.00007 1.94174 A26 1.90810 -0.00000 0.00006 -0.00009 -0.00003 1.90807 A27 2.14711 0.00001 -0.00010 0.00011 0.00001 2.14712 A28 2.10857 -0.00001 0.00006 -0.00007 -0.00001 2.10857 A29 2.02748 -0.00000 0.00004 -0.00004 -0.00000 2.02748 A30 1.92435 0.00002 -0.00013 0.00017 0.00005 1.92439 A31 1.93249 -0.00000 0.00002 -0.00004 -0.00002 1.93247 A32 1.91894 -0.00001 0.00004 -0.00007 -0.00002 1.91892 A33 1.90011 -0.00000 0.00001 -0.00002 -0.00000 1.90011 A34 1.89672 -0.00001 0.00004 -0.00003 0.00000 1.89672 A35 1.89047 0.00000 0.00002 -0.00002 -0.00000 1.89047 A36 1.97863 0.00001 -0.00002 0.00005 0.00002 1.97865 A37 2.10743 -0.00002 0.00006 -0.00008 -0.00002 2.10741 A38 2.19662 0.00001 -0.00004 0.00003 -0.00000 2.19662 A39 2.08104 -0.00000 -0.00003 0.00004 0.00001 2.08105 A40 2.04037 -0.00001 0.00007 -0.00007 -0.00001 2.04036 A41 2.16177 0.00001 -0.00003 0.00003 0.00000 2.16177 A42 2.13305 0.00000 -0.00003 0.00003 0.00001 2.13305 A43 2.05640 0.00001 -0.00004 0.00006 0.00002 2.05642 A44 2.09371 -0.00001 0.00006 -0.00009 -0.00003 2.09368 A45 1.99806 0.00001 -0.00002 0.00002 0.00001 1.99806 A46 2.07497 -0.00000 -0.00005 0.00006 0.00001 2.07498 A47 2.21015 -0.00000 0.00007 -0.00009 -0.00002 2.21013 A48 2.04695 -0.00000 0.00001 -0.00000 0.00000 2.04696 A49 2.11225 -0.00000 0.00001 -0.00000 0.00001 2.11226 A50 2.12398 0.00000 -0.00002 0.00001 -0.00001 2.12397 A51 2.06856 -0.00000 0.00001 -0.00001 -0.00001 2.06856 A52 2.12160 -0.00000 0.00001 -0.00001 0.00000 2.12160 A53 2.09302 0.00000 -0.00002 0.00002 0.00001 2.09302 A54 1.93042 0.00003 -0.00005 0.00011 0.00006 1.93047 A55 2.14389 -0.00003 0.00007 -0.00012 -0.00005 2.14384 A56 2.20886 -0.00000 -0.00002 0.00002 -0.00001 2.20885 A57 1.92748 0.00001 -0.00004 0.00006 0.00001 1.92750 A58 2.10530 -0.00002 0.00005 -0.00008 -0.00004 2.10526 A59 2.25040 0.00000 -0.00000 0.00002 0.00002 2.25042 A60 2.06925 0.00001 -0.00002 0.00002 0.00000 2.06925 A61 2.08540 -0.00000 0.00002 -0.00002 0.00000 2.08540 A62 2.12854 -0.00000 -0.00000 -0.00000 -0.00000 2.12854 A63 2.12626 0.00000 0.00006 -0.00007 -0.00001 2.12625 A64 2.08702 -0.00000 -0.00004 0.00005 0.00000 2.08702 A65 2.06991 -0.00000 -0.00002 0.00002 0.00000 2.06991 A66 2.00463 0.00002 -0.00017 0.00022 0.00005 2.00468 A67 2.12286 -0.00001 0.00009 -0.00013 -0.00004 2.12283 A68 2.15568 -0.00001 0.00007 -0.00009 -0.00001 2.15567 A69 2.11120 -0.00000 0.00001 -0.00001 -0.00000 2.11119 A70 2.09964 0.00001 -0.00002 0.00005 0.00002 2.09967 A71 2.07233 -0.00000 0.00001 -0.00004 -0.00002 2.07231 A72 2.11005 0.00001 -0.00002 0.00003 0.00001 2.11006 A73 2.07317 0.00000 -0.00005 0.00006 0.00001 2.07318 A74 2.09997 -0.00001 0.00007 -0.00009 -0.00002 2.09995 A75 2.09351 -0.00001 0.00005 -0.00007 -0.00002 2.09349 A76 2.09944 0.00000 0.00002 -0.00003 -0.00000 2.09944 A77 2.09023 0.00001 -0.00007 0.00010 0.00002 2.09025 A78 2.09440 -0.00001 0.00007 -0.00010 -0.00003 2.09437 A79 2.09899 0.00000 -0.00001 0.00001 0.00000 2.09899 A80 2.08980 0.00001 -0.00006 0.00009 0.00003 2.08982 A81 2.08731 0.00001 -0.00009 0.00012 0.00003 2.08734 A82 2.09649 0.00000 0.00004 -0.00005 -0.00001 2.09648 A83 2.09939 -0.00002 0.00005 -0.00008 -0.00003 2.09936 A84 3.14115 -0.00005 -0.00021 -0.00075 -0.00096 3.14019 A85 3.14146 -0.00002 -0.00021 0.00008 -0.00013 3.14133 D1 0.00625 0.00000 0.00002 0.00003 0.00005 0.00630 D2 3.11570 0.00000 -0.00007 0.00008 0.00001 3.11572 D3 -0.00390 -0.00000 0.00006 -0.00008 -0.00002 -0.00393 D4 3.13343 0.00000 0.00010 -0.00000 0.00009 3.13353 D5 -2.78612 0.00001 -0.00060 0.00014 -0.00047 -2.78659 D6 -0.70850 -0.00000 -0.00046 -0.00004 -0.00051 -0.70900 D7 1.41747 0.00000 -0.00058 0.00015 -0.00043 1.41704 D8 3.11872 0.00001 0.00038 0.00028 0.00065 3.11938 D9 -0.00075 0.00001 -0.00002 0.00010 0.00008 -0.00067 D10 -0.99476 -0.00001 0.00066 -0.00039 0.00027 -0.99449 D11 1.09321 0.00000 0.00071 -0.00029 0.00042 1.09363 D12 -3.13134 -0.00000 0.00077 -0.00040 0.00037 -3.13096 D13 2.11937 -0.00001 0.00115 -0.00017 0.00098 2.12035 D14 -2.07585 0.00001 0.00120 -0.00007 0.00113 -2.07471 D15 -0.01720 -0.00000 0.00126 -0.00017 0.00109 -0.01612 D16 -0.00411 -0.00001 0.00001 0.00001 0.00002 -0.00409 D17 -3.13937 -0.00000 -0.00005 -0.00003 -0.00008 -3.13945 D18 -3.12060 -0.00001 -0.00044 -0.00019 -0.00064 -3.12124 D19 0.02731 -0.00001 -0.00050 -0.00023 -0.00073 0.02658 D20 -0.00676 -0.00000 -0.00009 0.00003 -0.00006 -0.00682 D21 -3.11427 -0.00000 -0.00000 -0.00002 -0.00002 -3.11429 D22 0.00372 0.00000 0.00014 -0.00010 0.00004 0.00376 D23 -3.13373 0.00000 -0.00002 0.00002 0.00000 -3.13373 D24 0.00542 -0.00001 0.00002 -0.00018 -0.00016 0.00527 D25 -3.14103 -0.00000 0.00002 0.00002 0.00004 -3.14099 D26 0.00689 0.00000 0.00001 -0.00011 -0.00011 0.00678 D27 -3.14132 -0.00000 0.00007 -0.00007 -0.00001 -3.14133 D28 -0.00782 0.00000 -0.00002 0.00018 0.00017 -0.00765 D29 3.13874 -0.00000 -0.00002 -0.00001 -0.00003 3.13870 D30 -0.90981 0.00001 0.00015 0.00002 0.00017 -0.90964 D31 1.26215 0.00001 0.00018 -0.00003 0.00015 1.26230 D32 -2.97341 0.00001 0.00015 0.00001 0.00016 -2.97324 D33 -2.97736 -0.00001 0.00008 -0.00001 0.00007 -2.97729 D34 -0.80539 -0.00001 0.00011 -0.00006 0.00005 -0.80534 D35 1.24224 -0.00001 0.00008 -0.00002 0.00006 1.24230 D36 1.18450 0.00000 0.00018 -0.00003 0.00015 1.18465 D37 -2.92672 0.00000 0.00021 -0.00008 0.00013 -2.92659 D38 -0.87909 0.00000 0.00019 -0.00004 0.00014 -0.87895 D39 1.15546 0.00001 0.00010 0.00012 0.00023 1.15569 D40 -0.93045 0.00000 0.00001 0.00007 0.00007 -0.93038 D41 -3.03032 0.00001 -0.00001 0.00013 0.00012 -3.03020 D42 -3.08108 0.00001 0.00019 0.00002 0.00022 -3.08086 D43 1.11619 -0.00001 0.00010 -0.00004 0.00006 1.11625 D44 -0.98368 0.00000 0.00008 0.00003 0.00011 -0.98357 D45 -0.97200 0.00001 0.00012 0.00001 0.00013 -0.97187 D46 -3.05792 -0.00000 0.00003 -0.00005 -0.00003 -3.05794 D47 1.12540 0.00000 0.00001 0.00001 0.00002 1.12542 D48 -3.09376 -0.00000 0.00040 -0.00010 0.00030 -3.09346 D49 0.05447 -0.00001 0.00033 -0.00002 0.00031 0.05477 D50 1.13310 0.00000 0.00038 -0.00003 0.00035 1.13346 D51 -2.00186 0.00000 0.00031 0.00005 0.00036 -2.00150 D52 -0.98254 0.00002 0.00036 0.00011 0.00047 -0.98207 D53 2.16569 0.00002 0.00029 0.00019 0.00048 2.16616 D54 1.12669 -0.00000 0.00018 -0.00025 -0.00006 1.12662 D55 -0.97719 -0.00000 0.00023 -0.00031 -0.00008 -0.97727 D56 -3.06555 -0.00000 0.00017 -0.00022 -0.00005 -3.06559 D57 -1.07878 0.00000 0.00012 -0.00015 -0.00003 -1.07881 D58 3.10053 0.00000 0.00017 -0.00022 -0.00005 3.10048 D59 1.01218 0.00000 0.00011 -0.00013 -0.00002 1.01216 D60 -3.12094 -0.00000 0.00021 -0.00029 -0.00008 -3.12102 D61 1.05836 -0.00000 0.00026 -0.00036 -0.00009 1.05827 D62 -1.02999 -0.00000 0.00021 -0.00026 -0.00006 -1.03005 D63 1.96559 -0.00000 -0.00003 -0.00005 -0.00008 1.96552 D64 -1.21241 -0.00000 -0.00012 0.00000 -0.00012 -1.21252 D65 -2.13169 0.00000 -0.00003 -0.00006 -0.00009 -2.13179 D66 0.97349 0.00000 -0.00013 -0.00000 -0.00013 0.97336 D67 -0.07170 0.00000 -0.00008 0.00002 -0.00006 -0.07177 D68 3.03348 -0.00000 -0.00017 0.00007 -0.00010 3.03338 D69 0.00086 0.00000 -0.00001 -0.00003 -0.00004 0.00082 D70 -3.14006 0.00000 -0.00006 0.00004 -0.00002 -3.14008 D71 3.13610 0.00000 0.00006 -0.00011 -0.00005 3.13606 D72 -0.00481 0.00000 0.00001 -0.00003 -0.00003 -0.00484 D73 3.13964 0.00000 0.00001 0.00002 0.00003 3.13968 D74 0.00603 0.00000 0.00007 -0.00004 0.00003 0.00606 D75 0.00425 -0.00000 -0.00005 0.00009 0.00004 0.00429 D76 -3.12936 0.00000 0.00000 0.00004 0.00004 -3.12933 D77 -3.13903 -0.00000 -0.00002 0.00004 0.00001 -3.13902 D78 0.00275 -0.00000 -0.00003 0.00005 0.00001 0.00276 D79 0.00190 -0.00000 0.00003 -0.00004 -0.00001 0.00189 D80 -3.13950 0.00000 0.00002 -0.00003 -0.00001 -3.13951 D81 -0.00090 -0.00000 0.00006 -0.00008 -0.00002 -0.00093 D82 3.14159 0.00000 0.00001 -0.00002 -0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00002 -0.00002 3.13252 D84 -0.00815 -0.00000 -0.00004 0.00004 -0.00000 -0.00815 D85 0.00110 -0.00000 -0.00012 0.00012 -0.00000 0.00110 D86 -3.13578 -0.00000 -0.00017 0.00003 -0.00013 -3.13591 D87 3.13818 0.00000 0.00005 -0.00001 0.00004 3.13822 D88 0.00130 -0.00000 0.00001 -0.00009 -0.00009 0.00121 D89 -3.05265 -0.00000 -0.00045 -0.00043 -0.00088 -3.05353 D90 0.08992 -0.00001 -0.00041 -0.00052 -0.00092 0.08899 D91 0.09363 -0.00001 -0.00063 -0.00030 -0.00093 0.09271 D92 -3.04698 -0.00001 -0.00058 -0.00038 -0.00097 -3.04795 D93 -3.14153 -0.00000 0.00005 -0.00007 -0.00002 -3.14155 D94 0.00182 -0.00000 -0.00002 0.00005 0.00002 0.00184 D95 -0.00013 -0.00000 0.00006 -0.00008 -0.00002 -0.00015 D96 -3.13997 -0.00000 -0.00001 0.00004 0.00003 -3.13994 D97 3.14107 0.00000 -0.00009 0.00013 0.00003 3.14111 D98 -0.00229 0.00000 -0.00002 0.00001 -0.00001 -0.00230 D99 -0.00140 0.00000 -0.00005 0.00006 0.00001 -0.00139 D100 3.13842 -0.00000 0.00003 -0.00006 -0.00003 3.13839 D101 -3.13646 -0.00000 -0.00001 -0.00007 -0.00008 -3.13654 D102 0.01209 -0.00000 -0.00003 -0.00013 -0.00016 0.01193 D103 0.00416 0.00000 -0.00005 0.00001 -0.00004 0.00412 D104 -3.13047 -0.00000 -0.00007 -0.00005 -0.00012 -3.13059 D105 3.13725 0.00000 0.00000 0.00007 0.00007 3.13732 D106 -0.00235 0.00000 0.00000 0.00008 0.00008 -0.00227 D107 -0.00340 -0.00000 0.00004 -0.00001 0.00003 -0.00336 D108 3.14019 0.00000 0.00004 -0.00000 0.00004 3.14023 D109 -0.00213 -0.00000 0.00002 -0.00000 0.00002 -0.00211 D110 -3.14042 -0.00000 0.00000 -0.00001 -0.00001 -3.14043 D111 3.13261 0.00000 0.00005 0.00005 0.00009 3.13271 D112 -0.00568 0.00000 0.00003 0.00004 0.00007 -0.00562 D113 0.00061 0.00000 -0.00000 0.00000 -0.00000 0.00060 D114 -3.13992 -0.00000 -0.00001 -0.00000 -0.00001 -3.13993 D115 3.14017 0.00000 -0.00000 -0.00000 -0.00001 3.14016 D116 -0.00035 -0.00000 -0.00001 -0.00001 -0.00002 -0.00037 D117 -0.00074 0.00000 0.00001 0.00000 0.00002 -0.00073 D118 -3.14116 0.00000 -0.00000 0.00002 0.00001 -3.14114 D119 3.13757 0.00000 0.00003 0.00001 0.00004 3.13761 D120 -0.00284 0.00000 0.00002 0.00002 0.00004 -0.00280 D121 0.00150 -0.00000 -0.00002 0.00000 -0.00002 0.00147 D122 -3.14128 -0.00000 -0.00001 -0.00001 -0.00002 -3.14130 D123 -3.14116 -0.00000 -0.00002 0.00001 -0.00001 -3.14117 D124 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003997 0.000006 NO RMS Displacement 0.000779 0.000004 NO Predicted change in Energy=-9.727673D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753605 -1.796564 2.574550 2 9 0 -3.572263 -1.095883 1.759792 3 9 0 -7.055003 -1.117267 -1.391799 4 8 0 -0.881451 0.251220 -1.296518 5 7 0 -2.101066 2.062075 0.694187 6 7 0 1.546257 -1.029975 0.246717 7 7 0 -1.783784 2.763535 -0.429709 8 7 0 -3.430972 3.813289 0.714067 9 7 0 8.647400 1.037932 -1.643111 10 6 0 -1.568015 -0.225877 -0.156522 11 6 0 -0.895519 -1.586777 0.254211 12 6 0 -1.421464 0.808527 0.995839 13 6 0 -3.056753 -0.468380 -0.479466 14 6 0 -0.814323 -2.554800 -0.940501 15 6 0 0.474556 -1.415146 0.870454 16 6 0 -3.985435 -0.888005 0.477664 17 6 0 -3.549043 -0.281120 -1.777111 18 6 0 2.658465 -1.000732 1.070551 19 6 0 -5.327462 -1.112989 0.206177 20 6 0 -4.888532 -0.493954 -2.102070 21 6 0 -3.084746 2.705120 1.355175 22 6 0 2.416309 -1.384073 2.368399 23 6 0 -5.756646 -0.906425 -1.099524 24 6 0 3.951680 -0.572735 0.506399 25 6 0 -2.612068 3.798974 -0.369786 26 6 0 5.140170 -0.618930 1.257264 27 6 0 4.009850 -0.102574 -0.817614 28 6 0 6.346768 -0.205988 0.710213 29 6 0 5.212363 0.312221 -1.374896 30 6 0 6.392617 0.264727 -0.614079 31 6 0 7.636098 0.691343 -1.182576 32 1 0 -1.540923 -2.025823 1.020094 33 1 0 -0.359803 1.019681 1.139304 34 1 0 -1.841799 0.426407 1.925287 35 1 0 -0.158431 -2.149011 -1.711390 36 1 0 -1.804706 -2.721536 -1.371041 37 1 0 -0.415273 -3.518644 -0.613133 38 1 0 -1.053177 1.211754 -1.365123 39 1 0 -2.849980 0.032665 -2.542669 40 1 0 -6.007811 -1.436122 0.984343 41 1 0 -5.258154 -0.345753 -3.110081 42 1 0 -3.504254 2.339667 2.281809 43 1 0 3.104560 -1.442662 3.198407 44 1 0 -2.617520 4.565467 -1.132117 45 1 0 5.128864 -0.986345 2.277806 46 1 0 3.096486 -0.066913 -1.399114 47 1 0 7.256779 -0.247289 1.298693 48 1 0 5.245146 0.674502 -2.396676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457344 0.000000 3 F 8.784516 4.697069 0.000000 4 O 4.674612 4.289078 6.324126 0.000000 5 N 5.154998 3.643162 6.245081 2.954583 0.000000 6 N 2.575803 5.337882 8.756370 3.149096 4.802496 7 N 6.021496 4.784107 6.616040 2.806651 1.362298 8 N 7.241722 5.021303 6.471372 4.819838 2.199044 9 N 9.388026 12.862856 15.851608 9.567552 11.047233 10 C 3.913532 2.906231 5.694516 1.413712 2.498514 11 C 2.854399 3.110098 6.392889 2.404827 3.867951 12 C 3.742960 2.972598 6.414535 2.420145 1.457476 13 C 5.060624 2.381971 4.152036 2.432558 2.948559 14 C 3.922869 4.126287 6.419988 2.829311 5.063935 15 C 1.768416 4.155670 7.867704 3.051442 4.330816 16 C 5.261265 1.363003 3.601347 3.752369 3.507235 17 C 6.304467 3.629609 3.624826 2.762318 3.700610 18 C 2.554183 6.269455 10.021387 4.438627 5.672352 19 C 6.561695 2.344085 2.353283 4.887348 4.552891 20 C 7.443204 4.124181 2.363598 4.154624 4.703436 21 C 6.040279 3.853441 6.157876 4.231739 1.348347 22 C 1.725466 6.026313 10.193921 5.194326 5.923310 23 C 7.528249 3.603208 1.347446 5.014626 5.039112 24 C 4.000336 7.645547 11.182429 5.223846 6.604031 25 C 7.162884 5.423717 6.704745 4.054679 2.099995 26 C 4.729061 8.739937 12.489520 6.598401 7.742116 27 C 4.997951 8.069580 11.126107 4.927408 6.656917 28 C 6.106485 10.014025 13.596188 7.515528 8.747015 29 C 6.318673 9.432851 12.350384 6.094624 7.799317 30 C 6.798142 10.333699 13.540798 7.306023 8.779788 31 C 8.226444 11.725146 14.803488 8.529673 10.010670 32 H 2.780963 2.353356 6.086688 3.314592 4.138947 33 H 3.351245 3.896218 7.469854 2.606890 2.077670 34 H 3.478399 2.310684 6.368947 3.366450 2.063549 35 H 4.396056 4.981208 6.980640 2.540864 5.224354 36 H 4.792517 3.945772 5.489966 3.113717 5.218805 37 H 3.806988 4.633263 7.103446 3.859561 5.974563 38 H 5.275932 4.629911 6.437932 0.978173 2.462087 39 H 6.520570 4.506271 4.508776 2.340035 3.893149 40 H 6.955244 2.578562 2.616166 5.859097 5.252069 41 H 8.400068 5.207744 2.603151 4.775031 5.498844 42 H 5.943355 3.475649 6.168760 4.903583 2.136946 43 H 2.457933 6.838848 11.153143 6.241945 6.756690 44 H 8.098105 6.428496 7.214718 4.653352 3.141510 45 H 4.459530 8.717221 12.725162 7.101496 8.004537 46 H 4.926539 7.450481 10.205685 3.991956 5.994084 47 H 6.805831 10.872022 14.588444 8.556543 9.657529 48 H 7.140952 9.907430 12.470520 6.238966 8.089847 6 7 8 9 10 6 N 0.000000 7 N 5.092882 0.000000 8 N 6.960491 2.263500 0.000000 9 N 7.633736 10.642352 12.615307 0.000000 10 C 3.241585 3.009614 4.532482 10.400090 0.000000 11 C 2.504467 4.492436 5.983369 10.077511 1.572579 12 C 3.570524 2.446532 3.625757 10.411470 1.555444 13 C 4.693659 3.473932 4.460634 11.857919 1.542544 14 C 3.050724 5.430051 7.080749 10.145225 2.570322 15 C 1.298441 4.924622 6.527951 8.895560 2.577040 16 C 5.538331 4.359396 4.739776 12.953588 2.585445 17 C 5.533421 3.768496 4.794173 12.268295 2.560045 18 C 1.384400 6.012825 7.770658 6.883855 4.468696 19 C 6.874340 5.290505 5.303098 14.259842 3.879685 20 C 6.871000 4.800781 5.348594 13.630069 3.857830 21 C 6.051926 2.209463 1.326248 12.223440 3.629937 22 C 2.320326 6.532446 7.996254 7.796462 4.857107 23 C 7.426979 5.449853 5.565391 14.544846 4.347070 24 C 2.462227 6.700936 8.589754 5.409661 5.570172 25 C 6.402382 1.327320 1.358508 11.662775 4.163527 26 C 3.755845 7.888479 9.664580 4.843349 6.866807 27 C 2.839395 6.475435 8.546687 4.846552 5.618259 28 C 4.892717 8.730599 10.571603 3.518292 7.962124 29 C 4.227464 7.473179 9.556594 3.521090 6.909958 30 C 5.089639 8.551700 10.528968 2.596305 7.988850 31 C 6.487832 9.674449 11.654348 1.164023 9.306437 32 H 3.334742 5.009876 6.145012 10.967277 2.150573 33 H 2.937834 2.744185 4.173386 9.427188 2.165724 34 H 4.051860 3.318363 3.932365 11.096428 2.198718 35 H 2.827081 5.330816 7.220900 9.365038 2.846575 36 H 4.087478 5.565299 7.049565 11.110992 2.785569 37 H 3.283354 6.432126 8.038230 10.195846 3.518469 38 H 3.792155 1.953666 4.092056 9.706115 1.947449 39 H 5.313829 3.613728 5.023644 11.576248 2.721024 40 H 7.600855 6.122015 5.854013 15.093034 4.741102 41 H 7.618154 5.378040 5.938041 14.051015 4.728108 42 H 6.403417 3.239137 2.152846 12.835973 4.034414 43 H 3.363197 7.399408 8.747008 7.766384 5.879548 44 H 7.109655 2.106051 2.153107 11.815373 5.001022 45 H 4.118531 8.317268 9.937432 5.643703 7.166063 46 H 2.457531 5.724353 7.882208 5.665057 4.829790 47 H 5.859122 9.684225 11.448061 3.498547 8.943999 48 H 4.855362 7.592027 9.736720 3.503609 7.228287 11 12 13 14 15 11 C 0.000000 12 C 2.562052 0.000000 13 C 2.541659 2.545818 0.000000 14 C 1.539804 3.928103 3.097449 0.000000 15 C 1.512057 2.924950 3.897280 2.497914 0.000000 16 C 3.175814 3.117800 1.398082 3.852966 4.508179 17 C 3.587785 3.661035 1.400463 3.653522 4.948228 18 C 3.693326 4.463723 5.945559 4.303453 2.231869 19 C 4.457454 4.424094 2.457996 4.874639 5.847732 20 C 4.763453 4.828464 2.447226 4.711211 6.200581 21 C 4.942188 2.548077 3.665760 6.171848 5.466277 22 C 3.934347 4.628166 6.237247 4.770368 2.452594 23 C 5.091761 5.111302 2.804599 5.212387 6.554958 24 C 4.958550 5.569390 7.078203 5.360679 3.596190 25 C 5.687023 3.496461 4.291863 6.627823 6.184860 26 C 6.194545 6.720195 8.380242 6.635793 4.748847 27 C 5.235868 5.798093 7.084140 5.413055 4.131674 28 C 7.386828 7.839403 9.482109 7.715115 5.997551 29 C 6.600486 7.062178 8.354006 6.688008 5.520164 30 C 7.569605 7.996712 9.478722 7.745725 6.328448 31 C 8.946657 9.316579 10.778515 9.055697 7.742087 32 H 1.093564 2.836970 2.640464 2.156778 2.111272 33 H 2.804284 1.091921 3.479696 4.160419 2.587822 34 H 2.782238 1.089298 2.838943 4.260990 3.141574 35 H 2.173245 4.203733 3.569654 1.090472 2.757743 36 H 2.180767 4.267358 2.727497 1.092714 3.453402 37 H 2.171412 4.724999 4.037251 1.093346 2.723513 38 H 3.237110 2.423297 2.760717 3.797932 3.772582 39 H 3.776910 3.894054 2.133215 3.661395 4.979769 40 H 5.166364 5.106189 3.433366 5.650556 6.483401 41 H 5.647229 5.736823 3.432396 5.416143 7.060611 42 H 5.131629 2.887235 3.963588 6.447853 5.649909 43 H 4.968872 5.513987 7.241392 5.807328 3.512414 44 H 6.537378 4.480328 5.094949 7.347546 7.024169 45 H 6.383467 6.911715 8.653044 6.938229 4.881301 46 H 4.580346 5.187876 6.234523 4.657717 3.720643 47 H 8.327373 8.747478 10.468031 8.687997 6.895349 48 H 7.060336 7.481363 8.596709 7.018974 6.148113 16 17 18 19 20 16 C 0.000000 17 C 2.375449 0.000000 18 C 6.671254 6.867326 0.000000 19 C 1.387573 2.790737 8.033353 0.000000 20 C 2.761502 1.394679 8.202409 2.429788 0.000000 21 C 3.806811 4.352519 6.840967 4.574705 5.043835 22 C 6.693526 7.347597 1.374772 8.044544 8.610350 23 C 2.371718 2.392413 8.690926 1.389864 1.388832 24 C 7.943426 7.846037 1.474400 9.299703 9.217357 25 C 4.957023 4.416521 7.272570 5.642028 5.158715 26 C 9.162797 9.209993 2.517836 10.531866 10.577128 27 C 8.137520 7.621639 2.489598 9.447459 8.999123 28 C 10.357299 10.203896 3.790124 11.720253 11.585501 29 C 9.458965 8.790680 3.771798 10.752624 10.159074 30 C 10.498793 10.024330 4.287570 11.829250 11.404124 31 C 11.845284 11.243065 5.719836 13.161995 12.614149 32 H 2.750364 3.860167 4.322987 3.979146 4.827113 33 H 4.149969 4.513182 3.632732 5.486041 5.771221 34 H 2.901460 4.137998 4.797882 4.180302 5.133153 35 H 4.585636 3.871638 4.122213 5.609749 5.026500 36 H 3.396341 3.027083 5.370515 4.181489 3.873824 37 H 4.566855 4.653699 4.315383 5.530646 5.601405 38 H 4.050061 2.937304 4.960231 5.113016 4.261747 39 H 3.355489 1.083157 6.668301 3.873834 2.151081 40 H 2.155727 3.873654 8.677634 1.082973 3.415613 41 H 3.845227 2.168421 8.976611 3.404560 1.083822 42 H 3.728852 4.831704 7.113685 4.421897 5.400374 43 H 7.614337 8.389004 2.218575 8.953274 9.637668 44 H 5.848328 4.977265 7.979370 6.432704 5.629925 45 H 9.290890 9.604466 2.749644 10.660321 10.944131 46 H 7.372251 6.659716 2.676402 8.639104 8.027268 47 H 11.290349 11.235101 4.665214 12.661206 12.614858 48 H 9.793206 8.867628 4.638857 11.034038 10.205073 21 22 23 24 25 21 C 0.000000 22 C 6.928905 0.000000 23 C 5.119360 8.891110 0.000000 24 C 7.808716 2.546110 9.845909 0.000000 25 C 2.096529 7.723096 5.706284 7.934880 0.000000 26 C 8.871761 3.039652 11.152475 1.406571 9.069860 27 C 7.933313 3.785802 9.803576 1.406217 7.698859 28 C 9.891612 4.425604 12.257992 2.431561 9.872530 29 C 9.056560 4.970673 11.039931 2.431408 8.624930 30 C 9.982680 5.236863 12.215230 2.813359 9.676514 31 C 11.199642 6.645522 13.487970 4.245641 10.739781 32 H 4.987734 4.229593 4.849551 5.704737 6.083369 33 H 3.211327 3.872403 6.152085 4.639530 3.882592 34 H 2.657532 4.648190 5.123666 6.047803 4.151491 35 H 6.444357 4.884578 5.767010 4.929122 6.572577 36 H 6.206396 5.795619 4.357313 6.424804 6.646157 37 H 7.052344 4.632903 5.965779 5.385351 7.644126 38 H 3.709102 5.719689 5.165254 5.633435 3.180337 39 H 4.731841 7.338906 3.378352 7.478362 4.354665 40 H 5.082490 8.537220 2.164754 10.008263 6.385215 41 H 5.828382 9.486266 2.145971 9.897045 5.629365 42 H 1.080829 6.994770 5.200365 8.199092 3.155396 43 H 7.675228 1.079831 9.863099 2.953183 8.537364 44 H 3.140990 8.543423 6.308469 8.499426 1.081060 45 H 9.052158 2.743055 11.397678 2.166730 9.477924 46 H 7.312859 4.048667 8.897891 2.148998 6.970809 47 H 10.754862 5.085931 13.248967 3.414283 10.795842 48 H 9.358787 5.911513 11.190234 3.414162 8.695195 26 27 28 29 30 26 C 0.000000 27 C 2.418547 0.000000 28 C 1.387683 2.793946 0.000000 29 C 2.792942 1.388760 2.429629 0.000000 30 C 2.418966 2.419486 1.406209 1.405026 0.000000 31 C 3.728175 3.730036 2.459720 2.460733 1.432283 32 H 6.831735 6.155253 8.100832 7.537194 8.417731 33 H 5.740093 4.917607 6.831140 6.153921 7.017085 34 H 7.091324 6.484221 8.302346 7.788803 8.618591 35 H 6.263324 4.728775 7.208128 5.917459 7.067280 36 H 7.717529 6.401118 8.781009 7.644799 8.757103 37 H 6.539853 5.594020 7.645268 6.850262 7.788534 38 H 6.970356 5.259417 7.815126 6.329790 7.543260 39 H 8.871672 7.074700 9.757990 8.151271 9.444517 40 H 11.181224 10.265424 12.418695 11.598061 12.618179 41 H 11.281555 9.550416 12.218363 10.633698 11.930766 42 H 9.193969 8.487209 10.295285 9.667546 10.518536 43 H 2.930917 4.329413 4.269939 5.332687 5.316158 44 H 9.631660 8.112432 10.320824 8.913816 9.997364 45 H 1.084724 3.408060 2.132978 3.877561 3.394886 46 H 3.396721 1.083350 3.877233 2.149713 3.404518 47 H 2.149387 3.878433 1.084498 3.411857 2.160470 48 H 3.877533 2.150171 3.411978 1.084599 2.159226 31 32 33 34 35 31 C 0.000000 32 H 9.821020 0.000000 33 H 8.332668 3.268692 0.000000 34 H 9.977951 2.631223 1.779341 0.000000 35 H 8.312757 3.063896 4.267039 4.763604 0.000000 36 H 10.040520 2.504221 4.731415 4.558147 1.775906 37 H 9.103451 2.482545 4.865234 4.903262 1.774269 38 H 8.706758 4.050810 2.605727 3.473541 3.495028 39 H 10.594410 4.317902 4.553252 4.597183 3.563029 40 H 13.977764 4.505787 6.160761 4.659405 6.480003 41 H 13.078707 5.805066 6.626879 6.133730 5.587061 42 H 11.782460 4.950162 3.596561 2.559576 6.876656 43 H 6.654458 5.163879 4.722802 5.438816 5.937352 44 H 10.961207 7.016849 4.777995 5.203967 7.174043 45 H 4.590762 6.866470 5.953637 7.121115 6.724654 46 H 4.607593 5.585289 4.423820 5.973412 3.876485 47 H 2.679852 8.979998 7.722884 9.144977 8.225721 48 H 2.681599 8.063299 6.636095 8.304558 6.135184 36 37 38 39 40 36 H 0.000000 37 H 1.772098 0.000000 38 H 4.004448 4.832088 0.000000 39 H 3.170321 4.718337 2.450585 0.000000 40 H 4.986603 6.177808 6.089305 4.956717 0.000000 41 H 4.538162 6.305195 4.811709 2.502890 4.302929 42 H 6.468969 7.227883 4.536527 5.387571 4.712515 43 H 6.827611 5.588091 6.720008 8.401970 9.377496 44 H 7.336087 8.394765 3.707944 4.752893 7.210586 45 H 8.024922 6.745926 7.504678 9.377490 11.220556 46 H 5.574002 4.986448 4.342331 6.056244 9.510195 47 H 9.765239 8.556706 8.847603 10.815776 13.321467 48 H 7.892111 7.266625 6.404811 8.121843 11.937967 41 42 43 44 45 41 H 0.000000 42 H 6.273765 0.000000 43 H 10.532580 7.669589 0.000000 44 H 5.916534 4.170776 9.359127 0.000000 45 H 11.718781 9.251654 2.270140 10.122088 0.000000 46 H 8.532594 7.931619 4.798953 7.360712 4.300658 47 H 13.269157 11.111196 4.720037 11.250477 2.456194 48 H 10.576822 10.060467 6.353695 8.863421 4.962128 46 47 48 46 H 0.000000 47 H 4.961727 0.000000 48 H 2.482250 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693670 0.0623466 0.0590635 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3127115404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000024 0.000045 0.000049 Rot= 1.000000 -0.000021 0.000001 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1350 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2898 1267. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496930 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015313 -0.000004786 0.000030567 2 9 -0.000004237 0.000000721 -0.000001071 3 9 -0.000006486 -0.000000220 -0.000004017 4 8 -0.000023128 0.000010731 0.000001574 5 7 0.000006668 -0.000008999 -0.000010489 6 7 -0.000006039 0.000001526 -0.000015179 7 7 0.000000095 0.000000207 0.000020089 8 7 -0.000009431 0.000025481 0.000018855 9 7 0.000010648 0.000017961 -0.000018288 10 6 0.000008416 0.000009701 -0.000017764 11 6 0.000002128 -0.000011135 0.000017512 12 6 -0.000007353 -0.000002870 0.000008415 13 6 0.000001240 -0.000003596 0.000042830 14 6 -0.000001988 0.000009205 0.000013794 15 6 -0.000001975 0.000011053 -0.000039374 16 6 0.000014222 0.000007227 -0.000022109 17 6 -0.000004788 -0.000000282 -0.000007001 18 6 0.000016552 0.000007301 0.000008309 19 6 -0.000008895 -0.000001655 -0.000006512 20 6 0.000014698 0.000006262 -0.000009792 21 6 -0.000007700 -0.000008826 0.000005082 22 6 -0.000012819 -0.000007490 -0.000009954 23 6 -0.000000165 -0.000005849 0.000019552 24 6 -0.000017574 0.000000052 -0.000004766 25 6 0.000004842 -0.000013300 -0.000027216 26 6 -0.000010349 -0.000005383 0.000010498 27 6 0.000002348 -0.000011907 0.000017949 28 6 0.000030709 0.000008470 -0.000005854 29 6 -0.000002297 0.000009155 -0.000019324 30 6 -0.000009107 0.000006779 -0.000002031 31 6 -0.000006846 -0.000027257 0.000031766 32 1 -0.000003043 -0.000000603 -0.000008975 33 1 -0.000002924 0.000000492 0.000000134 34 1 0.000010142 -0.000002444 -0.000000562 35 1 0.000002082 -0.000003541 -0.000007281 36 1 0.000000741 0.000000332 -0.000000528 37 1 0.000003076 0.000000736 -0.000001704 38 1 0.000010854 -0.000008285 0.000004183 39 1 -0.000006388 0.000000355 -0.000004510 40 1 0.000001637 -0.000000183 0.000000289 41 1 0.000001314 0.000001089 0.000000352 42 1 0.000004871 -0.000009008 -0.000003628 43 1 -0.000006255 -0.000005354 0.000000341 44 1 -0.000000223 0.000000697 0.000003174 45 1 0.000003497 0.000005489 -0.000008812 46 1 -0.000000346 0.000002535 -0.000002110 47 1 -0.000005344 0.000000113 -0.000002798 48 1 -0.000000393 -0.000000697 0.000006385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042830 RMS 0.000011345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031343 RMS 0.000006268 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= -6.92D-08 DEPred=-9.73D-08 R= 7.11D-01 Trust test= 7.11D-01 RLast= 3.44D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00157 0.00242 0.00406 0.00626 0.00693 Eigenvalues --- 0.00947 0.01048 0.01174 0.01443 0.01478 Eigenvalues --- 0.01585 0.01734 0.01742 0.01904 0.02000 Eigenvalues --- 0.02014 0.02055 0.02090 0.02091 0.02108 Eigenvalues --- 0.02119 0.02129 0.02131 0.02140 0.02163 Eigenvalues --- 0.02168 0.02188 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02336 0.02418 0.02441 0.02577 Eigenvalues --- 0.02828 0.03507 0.03783 0.04805 0.04899 Eigenvalues --- 0.05301 0.05527 0.05621 0.05783 0.05820 Eigenvalues --- 0.06718 0.07204 0.08095 0.09396 0.12869 Eigenvalues --- 0.14740 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16005 Eigenvalues --- 0.16022 0.16048 0.16095 0.16283 0.17013 Eigenvalues --- 0.17843 0.18986 0.19574 0.21926 0.22273 Eigenvalues --- 0.22576 0.23078 0.23300 0.23693 0.24114 Eigenvalues --- 0.24246 0.24669 0.24901 0.24940 0.25001 Eigenvalues --- 0.25006 0.25152 0.25432 0.25506 0.26114 Eigenvalues --- 0.26356 0.26944 0.27608 0.28510 0.29684 Eigenvalues --- 0.30783 0.31988 0.32150 0.33215 0.34419 Eigenvalues --- 0.34524 0.34584 0.34649 0.34811 0.35123 Eigenvalues --- 0.35282 0.35409 0.35435 0.35477 0.35530 Eigenvalues --- 0.35594 0.35629 0.35683 0.35881 0.36040 Eigenvalues --- 0.36078 0.40093 0.40674 0.41130 0.41774 Eigenvalues --- 0.42339 0.42423 0.43602 0.44780 0.45457 Eigenvalues --- 0.45875 0.46132 0.46694 0.46943 0.47018 Eigenvalues --- 0.47392 0.47588 0.48284 0.48810 0.51004 Eigenvalues --- 0.51540 0.52717 0.53672 0.54610 0.58951 Eigenvalues --- 0.61285 0.64736 1.25450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.13700933D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99070 0.19795 -0.12886 -0.06921 -0.01120 RFO-DIIS coefs: 0.00845 0.01219 0.00611 -0.00612 0.00000 Iteration 1 RMS(Cart)= 0.00047067 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34182 0.00003 -0.00002 0.00009 0.00007 3.34189 R2 3.26066 -0.00002 -0.00001 -0.00004 -0.00004 3.26062 R3 2.57570 -0.00000 -0.00001 0.00000 -0.00000 2.57570 R4 2.54630 0.00001 0.00001 -0.00001 0.00000 2.54631 R5 2.67153 -0.00001 0.00001 -0.00003 -0.00002 2.67151 R6 1.84848 -0.00001 0.00001 -0.00002 -0.00001 1.84847 R7 2.57437 -0.00001 0.00000 -0.00004 -0.00003 2.57434 R8 2.75423 -0.00001 0.00002 -0.00002 -0.00001 2.75422 R9 2.54801 0.00000 -0.00001 0.00001 0.00001 2.54801 R10 2.45370 0.00000 0.00001 -0.00000 0.00001 2.45371 R11 2.61614 0.00002 0.00001 0.00001 0.00002 2.61616 R12 2.50827 -0.00000 -0.00000 0.00000 -0.00000 2.50827 R13 2.50624 0.00002 0.00001 0.00001 0.00002 2.50626 R14 2.56721 0.00002 0.00000 0.00002 0.00003 2.56724 R15 2.19968 0.00002 0.00000 0.00001 0.00002 2.19970 R16 2.97174 0.00000 0.00001 -0.00001 0.00000 2.97175 R17 2.93936 -0.00001 0.00001 -0.00001 -0.00000 2.93936 R18 2.91499 -0.00000 0.00003 -0.00004 -0.00000 2.91498 R19 2.90981 -0.00001 0.00002 -0.00004 -0.00002 2.90979 R20 2.85737 -0.00001 0.00001 -0.00003 -0.00002 2.85736 R21 2.06654 -0.00000 -0.00002 0.00001 -0.00001 2.06652 R22 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R23 2.05848 -0.00000 -0.00000 -0.00001 -0.00001 2.05846 R24 2.64199 -0.00002 0.00002 -0.00004 -0.00002 2.64197 R25 2.64649 0.00001 0.00001 0.00002 0.00002 2.64652 R26 2.06069 0.00000 0.00000 0.00001 0.00001 2.06070 R27 2.06493 -0.00000 -0.00001 0.00000 -0.00001 2.06492 R28 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06612 R29 2.62213 0.00001 -0.00001 0.00001 0.00000 2.62214 R30 2.63556 -0.00001 0.00000 -0.00002 -0.00002 2.63554 R31 2.04687 -0.00000 -0.00000 0.00000 -0.00000 2.04687 R32 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R33 2.78621 -0.00001 0.00001 -0.00002 -0.00001 2.78620 R34 2.62646 -0.00001 0.00001 -0.00001 -0.00000 2.62646 R35 2.04652 -0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62451 0.00001 -0.00000 0.00002 0.00002 2.62453 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04247 -0.00000 -0.00000 -0.00001 -0.00001 2.04246 R39 2.04058 -0.00000 0.00000 -0.00001 -0.00001 2.04058 R40 2.65803 0.00001 0.00001 0.00001 0.00002 2.65806 R41 2.65737 -0.00001 0.00002 -0.00003 -0.00000 2.65736 R42 2.04291 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R43 2.62234 0.00002 -0.00001 0.00003 0.00002 2.62236 R44 2.04983 -0.00001 -0.00000 -0.00002 -0.00003 2.04981 R45 2.62438 0.00001 -0.00001 0.00001 -0.00000 2.62438 R46 2.04724 0.00000 -0.00001 0.00001 -0.00000 2.04723 R47 2.65735 -0.00001 0.00002 -0.00002 -0.00000 2.65735 R48 2.04940 -0.00001 0.00000 -0.00001 -0.00001 2.04939 R49 2.65511 0.00001 0.00001 0.00001 0.00001 2.65513 R50 2.04960 -0.00001 0.00000 -0.00002 -0.00001 2.04958 R51 2.70662 -0.00001 -0.00002 -0.00001 -0.00002 2.70660 A1 1.55616 -0.00000 0.00002 -0.00004 -0.00002 1.55614 A2 1.87831 0.00001 -0.00002 0.00002 -0.00000 1.87831 A3 2.10019 -0.00000 0.00003 -0.00001 0.00002 2.10021 A4 1.90581 0.00000 0.00001 -0.00002 -0.00001 1.90580 A5 2.27694 0.00000 -0.00003 0.00003 -0.00000 2.27693 A6 1.96438 -0.00001 -0.00000 -0.00003 -0.00003 1.96435 A7 1.79169 0.00001 -0.00000 0.00001 0.00001 1.79170 A8 1.79210 -0.00001 0.00001 -0.00005 -0.00004 1.79206 A9 1.87024 0.00000 -0.00003 0.00007 0.00004 1.87027 A10 1.90416 0.00000 0.00000 0.00006 0.00006 1.90423 A11 1.93151 -0.00001 0.00002 -0.00006 -0.00003 1.93147 A12 1.91954 -0.00001 -0.00001 -0.00005 -0.00006 1.91948 A13 1.90854 0.00001 0.00003 -0.00003 -0.00000 1.90853 A14 1.92899 -0.00000 -0.00002 0.00002 -0.00000 1.92899 A15 1.94330 0.00001 0.00002 0.00002 0.00003 1.94333 A16 1.97763 -0.00000 0.00001 -0.00002 -0.00002 1.97761 A17 1.85248 -0.00000 -0.00000 -0.00002 -0.00003 1.85245 A18 1.91749 -0.00000 0.00000 -0.00002 -0.00001 1.91748 A19 1.89876 -0.00000 -0.00000 -0.00002 -0.00002 1.89874 A20 1.87015 0.00001 -0.00002 0.00007 0.00005 1.87020 A21 1.95488 -0.00002 0.00001 -0.00004 -0.00003 1.95484 A22 1.89045 0.00000 0.00002 0.00000 0.00002 1.89047 A23 1.87379 0.00001 -0.00004 0.00007 0.00003 1.87382 A24 1.89394 0.00001 0.00004 -0.00002 0.00002 1.89396 A25 1.94174 0.00000 -0.00002 0.00002 -0.00000 1.94174 A26 1.90807 -0.00000 -0.00000 -0.00003 -0.00003 1.90804 A27 2.14712 0.00002 -0.00001 0.00007 0.00006 2.14718 A28 2.10857 -0.00001 0.00001 -0.00005 -0.00004 2.10853 A29 2.02748 -0.00001 -0.00000 -0.00001 -0.00002 2.02746 A30 1.92439 0.00001 0.00003 0.00003 0.00006 1.92445 A31 1.93247 -0.00000 -0.00000 -0.00001 -0.00001 1.93246 A32 1.91892 -0.00000 -0.00001 -0.00001 -0.00002 1.91890 A33 1.90011 -0.00000 -0.00001 0.00000 -0.00000 1.90010 A34 1.89672 -0.00000 -0.00000 -0.00002 -0.00002 1.89670 A35 1.89047 0.00000 -0.00001 0.00001 -0.00000 1.89047 A36 1.97865 0.00000 -0.00001 0.00002 0.00002 1.97867 A37 2.10741 -0.00002 0.00000 -0.00005 -0.00005 2.10736 A38 2.19662 0.00001 0.00000 0.00003 0.00003 2.19665 A39 2.08105 0.00000 0.00001 -0.00001 0.00001 2.08106 A40 2.04036 -0.00001 -0.00001 -0.00001 -0.00002 2.04034 A41 2.16177 0.00001 -0.00000 0.00002 0.00002 2.16179 A42 2.13305 0.00000 0.00001 0.00001 0.00001 2.13307 A43 2.05642 0.00001 0.00002 0.00001 0.00003 2.05645 A44 2.09368 -0.00001 -0.00002 -0.00002 -0.00004 2.09364 A45 1.99806 0.00000 0.00000 0.00000 0.00001 1.99807 A46 2.07498 -0.00000 0.00003 -0.00003 0.00000 2.07498 A47 2.21013 0.00000 -0.00003 0.00003 -0.00001 2.21013 A48 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 A49 2.11226 -0.00000 0.00000 -0.00001 -0.00000 2.11226 A50 2.12397 0.00000 -0.00000 0.00000 -0.00000 2.12397 A51 2.06856 -0.00000 -0.00001 0.00001 -0.00000 2.06856 A52 2.12160 -0.00000 -0.00000 -0.00000 -0.00000 2.12160 A53 2.09302 0.00000 0.00001 -0.00000 0.00001 2.09303 A54 1.93047 0.00000 -0.00001 0.00004 0.00002 1.93050 A55 2.14384 -0.00001 0.00001 -0.00007 -0.00006 2.14378 A56 2.20885 0.00001 0.00001 0.00003 0.00004 2.20889 A57 1.92750 0.00001 -0.00001 0.00004 0.00003 1.92753 A58 2.10526 -0.00001 0.00000 -0.00005 -0.00005 2.10521 A59 2.25042 0.00000 0.00001 0.00001 0.00002 2.25044 A60 2.06925 0.00001 -0.00001 0.00002 0.00001 2.06926 A61 2.08540 -0.00000 -0.00000 0.00000 -0.00000 2.08539 A62 2.12854 -0.00000 0.00001 -0.00002 -0.00001 2.12853 A63 2.12625 0.00001 -0.00003 0.00005 0.00002 2.12627 A64 2.08702 -0.00000 0.00002 -0.00003 -0.00001 2.08702 A65 2.06991 -0.00000 0.00001 -0.00002 -0.00001 2.06990 A66 2.00468 -0.00000 -0.00000 0.00002 0.00001 2.00469 A67 2.12283 0.00000 -0.00001 -0.00000 -0.00001 2.12282 A68 2.15567 0.00000 0.00001 -0.00001 -0.00000 2.15567 A69 2.11119 0.00000 -0.00000 0.00001 0.00001 2.11120 A70 2.09967 0.00000 0.00001 0.00001 0.00002 2.09969 A71 2.07231 -0.00001 -0.00001 -0.00002 -0.00003 2.07228 A72 2.11006 0.00001 0.00000 0.00002 0.00002 2.11008 A73 2.07318 -0.00000 0.00002 -0.00002 0.00000 2.07318 A74 2.09995 -0.00001 -0.00002 -0.00000 -0.00002 2.09992 A75 2.09349 -0.00001 -0.00001 -0.00001 -0.00002 2.09347 A76 2.09944 0.00000 -0.00001 0.00001 0.00000 2.09944 A77 2.09025 0.00000 0.00002 -0.00000 0.00002 2.09027 A78 2.09437 -0.00000 -0.00002 -0.00001 -0.00003 2.09434 A79 2.09899 0.00000 -0.00000 0.00001 0.00001 2.09900 A80 2.08982 0.00000 0.00002 -0.00001 0.00002 2.08984 A81 2.08734 0.00000 0.00003 0.00000 0.00003 2.08737 A82 2.09648 -0.00001 -0.00001 -0.00001 -0.00002 2.09646 A83 2.09936 0.00000 -0.00001 0.00001 -0.00001 2.09935 A84 3.14019 0.00003 0.00019 0.00044 0.00063 3.14081 A85 3.14133 -0.00001 0.00018 -0.00075 -0.00058 3.14075 D1 0.00630 -0.00000 0.00000 0.00001 0.00001 0.00631 D2 3.11572 -0.00000 -0.00002 -0.00003 -0.00005 3.11567 D3 -0.00393 0.00000 -0.00001 0.00005 0.00004 -0.00388 D4 3.13353 0.00000 0.00003 0.00005 0.00008 3.13361 D5 -2.78659 0.00001 -0.00011 0.00010 -0.00001 -2.78661 D6 -0.70900 0.00000 -0.00014 0.00011 -0.00003 -0.70903 D7 1.41704 0.00000 -0.00015 0.00013 -0.00002 1.41702 D8 3.11938 -0.00000 0.00018 0.00001 0.00019 3.11957 D9 -0.00067 -0.00000 -0.00001 0.00000 -0.00001 -0.00068 D10 -0.99449 -0.00000 0.00020 -0.00019 0.00000 -0.99449 D11 1.09363 -0.00000 0.00026 -0.00024 0.00002 1.09365 D12 -3.13096 -0.00000 0.00024 -0.00023 0.00001 -3.13095 D13 2.12035 -0.00000 0.00044 -0.00019 0.00025 2.12061 D14 -2.07471 -0.00000 0.00050 -0.00023 0.00027 -2.07444 D15 -0.01612 -0.00000 0.00049 -0.00023 0.00026 -0.01586 D16 -0.00409 -0.00000 0.00003 -0.00010 -0.00007 -0.00416 D17 -3.13945 -0.00000 0.00000 -0.00006 -0.00005 -3.13951 D18 -3.12124 -0.00000 -0.00019 -0.00011 -0.00030 -3.12154 D19 0.02658 -0.00000 -0.00022 -0.00006 -0.00028 0.02630 D20 -0.00682 -0.00000 0.00001 -0.00007 -0.00005 -0.00687 D21 -3.11429 0.00000 0.00004 -0.00003 0.00001 -3.11428 D22 0.00376 0.00000 -0.00002 0.00011 0.00009 0.00385 D23 -3.13373 0.00000 -0.00001 0.00002 0.00001 -3.13372 D24 0.00527 0.00001 -0.00001 0.00010 0.00009 0.00535 D25 -3.14099 -0.00000 0.00004 -0.00006 -0.00002 -3.14101 D26 0.00678 0.00001 -0.00004 0.00015 0.00011 0.00690 D27 -3.14133 0.00000 -0.00000 0.00010 0.00010 -3.14123 D28 -0.00765 -0.00001 0.00003 -0.00016 -0.00013 -0.00778 D29 3.13870 0.00000 -0.00002 0.00001 -0.00001 3.13869 D30 -0.90964 0.00000 0.00002 0.00002 0.00004 -0.90961 D31 1.26230 -0.00000 0.00004 -0.00001 0.00003 1.26233 D32 -2.97324 0.00000 0.00002 0.00005 0.00006 -2.97318 D33 -2.97729 -0.00000 0.00003 -0.00006 -0.00003 -2.97732 D34 -0.80534 -0.00000 0.00006 -0.00009 -0.00004 -0.80537 D35 1.24230 0.00000 0.00003 -0.00003 -0.00000 1.24230 D36 1.18465 -0.00000 0.00005 -0.00003 0.00001 1.18467 D37 -2.92659 -0.00000 0.00007 -0.00006 0.00001 -2.92658 D38 -0.87895 0.00000 0.00005 -0.00000 0.00004 -0.87890 D39 1.15569 -0.00000 0.00027 -0.00010 0.00017 1.15586 D40 -0.93038 -0.00000 0.00022 -0.00007 0.00015 -0.93022 D41 -3.03020 -0.00000 0.00021 -0.00003 0.00018 -3.03002 D42 -3.08086 0.00000 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-0.00019 -0.00017 -3.12119 D61 1.05827 -0.00000 0.00001 -0.00021 -0.00019 1.05808 D62 -1.03005 -0.00000 0.00003 -0.00020 -0.00017 -1.03022 D63 1.96552 -0.00000 -0.00003 0.00001 -0.00002 1.96549 D64 -1.21252 -0.00000 -0.00006 -0.00003 -0.00009 -1.21261 D65 -2.13179 0.00000 -0.00000 0.00000 -0.00000 -2.13179 D66 0.97336 0.00000 -0.00003 -0.00004 -0.00006 0.97329 D67 -0.07177 -0.00000 -0.00001 0.00001 -0.00001 -0.07177 D68 3.03338 -0.00000 -0.00004 -0.00003 -0.00007 3.03331 D69 0.00082 0.00000 -0.00003 0.00006 0.00003 0.00085 D70 -3.14008 0.00000 -0.00006 0.00010 0.00004 -3.14004 D71 3.13606 0.00000 0.00006 -0.00008 -0.00002 3.13604 D72 -0.00484 0.00000 0.00003 -0.00005 -0.00002 -0.00486 D73 3.13968 -0.00000 0.00006 -0.00009 -0.00003 3.13964 D74 0.00606 -0.00000 0.00007 -0.00011 -0.00004 0.00602 D75 0.00429 -0.00000 -0.00003 0.00005 0.00002 0.00431 D76 -3.12933 0.00000 -0.00001 0.00003 0.00002 -3.12931 D77 -3.13902 -0.00000 -0.00004 0.00005 0.00001 -3.13901 D78 0.00276 -0.00000 -0.00003 0.00005 0.00001 0.00278 D79 0.00189 0.00000 -0.00002 0.00002 0.00001 0.00190 D80 -3.13951 0.00000 -0.00001 0.00002 0.00001 -3.13950 D81 -0.00093 0.00000 0.00001 -0.00002 -0.00001 -0.00094 D82 3.14159 0.00000 0.00001 -0.00002 -0.00000 3.14158 D83 3.13252 -0.00000 -0.00001 -0.00000 -0.00001 3.13252 D84 -0.00815 -0.00000 0.00000 0.00000 0.00000 -0.00815 D85 0.00110 -0.00000 0.00002 -0.00010 -0.00008 0.00102 D86 -3.13591 -0.00000 -0.00002 -0.00010 -0.00012 -3.13604 D87 3.13822 -0.00000 0.00001 -0.00001 0.00000 3.13822 D88 0.00121 -0.00000 -0.00003 -0.00001 -0.00004 0.00117 D89 -3.05353 -0.00000 -0.00027 -0.00029 -0.00057 -3.05410 D90 0.08899 -0.00000 -0.00027 -0.00033 -0.00060 0.08839 D91 0.09271 -0.00001 -0.00026 -0.00039 -0.00065 0.09205 D92 -3.04795 -0.00001 -0.00026 -0.00042 -0.00069 -3.04864 D93 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00184 -0.00000 -0.00001 0.00001 0.00000 0.00184 D95 -0.00015 -0.00000 -0.00001 0.00000 -0.00001 -0.00016 D96 -3.13994 -0.00000 -0.00002 0.00001 -0.00000 -3.13994 D97 3.14111 -0.00000 0.00000 0.00000 0.00001 3.14112 D98 -0.00230 0.00000 0.00001 -0.00001 0.00000 -0.00230 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D100 3.13839 0.00000 0.00000 -0.00001 -0.00001 3.13838 D101 -3.13654 -0.00000 -0.00002 -0.00003 -0.00006 -3.13660 D102 0.01193 -0.00000 -0.00005 -0.00006 -0.00011 0.01182 D103 0.00412 -0.00000 -0.00002 0.00000 -0.00002 0.00410 D104 -3.13059 -0.00000 -0.00005 -0.00003 -0.00008 -3.13066 D105 3.13732 0.00000 0.00002 0.00003 0.00005 3.13737 D106 -0.00227 0.00000 0.00002 0.00004 0.00006 -0.00221 D107 -0.00336 0.00000 0.00002 -0.00001 0.00001 -0.00335 D108 3.14023 0.00000 0.00002 0.00000 0.00003 3.14026 D109 -0.00211 -0.00000 0.00001 -0.00001 0.00000 -0.00211 D110 -3.14043 -0.00000 -0.00000 -0.00000 -0.00000 -3.14044 D111 3.13271 0.00000 0.00004 0.00002 0.00005 3.13276 D112 -0.00562 0.00000 0.00002 0.00003 0.00005 -0.00557 D113 0.00060 0.00000 -0.00001 0.00002 0.00001 0.00062 D114 -3.13993 -0.00000 -0.00000 -0.00000 -0.00001 -3.13994 D115 3.14016 0.00000 -0.00001 0.00001 0.00000 3.14016 D116 -0.00037 -0.00000 -0.00000 -0.00002 -0.00002 -0.00039 D117 -0.00073 0.00000 0.00000 0.00002 0.00003 -0.00070 D118 -3.14114 0.00000 -0.00001 0.00004 0.00003 -3.14111 D119 3.13761 0.00000 0.00002 0.00001 0.00003 3.13764 D120 -0.00280 0.00000 0.00001 0.00003 0.00004 -0.00276 D121 0.00147 -0.00000 -0.00000 -0.00003 -0.00003 0.00144 D122 -3.14130 -0.00000 0.00001 -0.00005 -0.00004 -3.14134 D123 -3.14117 -0.00000 -0.00001 -0.00000 -0.00001 -3.14118 D124 -0.00076 -0.00000 0.00000 -0.00002 -0.00002 -0.00078 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002681 0.000006 NO RMS Displacement 0.000471 0.000004 NO Predicted change in Energy=-4.294411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753575 -1.796500 2.574438 2 9 0 -3.572463 -1.095248 1.759813 3 9 0 -7.054947 -1.117223 -1.392049 4 8 0 -0.881501 0.251379 -1.296614 5 7 0 -2.101274 2.061977 0.694402 6 7 0 1.546313 -1.029929 0.246575 7 7 0 -1.784275 2.763598 -0.429452 8 7 0 -3.431144 3.813249 0.714915 9 7 0 8.647223 1.038040 -1.643540 10 6 0 -1.567992 -0.225773 -0.156609 11 6 0 -0.895489 -1.586687 0.254076 12 6 0 -1.421429 0.808516 0.995852 13 6 0 -3.056734 -0.468267 -0.479532 14 6 0 -0.814276 -2.554697 -0.940630 15 6 0 0.474582 -1.415047 0.870303 16 6 0 -3.985508 -0.887635 0.477603 17 6 0 -3.548925 -0.281305 -1.777270 18 6 0 2.658487 -1.000696 1.070477 19 6 0 -5.327524 -1.112634 0.206069 20 6 0 -4.888389 -0.494155 -2.102289 21 6 0 -3.084799 2.704929 1.355721 22 6 0 2.416277 -1.384087 2.368300 23 6 0 -5.756607 -0.906361 -1.099710 24 6 0 3.951742 -0.572750 0.506387 25 6 0 -2.612552 3.799022 -0.369193 26 6 0 5.140097 -0.618322 1.257525 27 6 0 4.010112 -0.103311 -0.817873 28 6 0 6.346752 -0.205493 0.710486 29 6 0 5.212661 0.311373 -1.375159 30 6 0 6.392770 0.264470 -0.614066 31 6 0 7.636299 0.690920 -1.182554 32 1 0 -1.540919 -2.025746 1.019918 33 1 0 -0.359786 1.019815 1.139220 34 1 0 -1.841565 0.426219 1.925309 35 1 0 -0.158501 -2.148885 -1.711614 36 1 0 -1.804680 -2.721563 -1.371064 37 1 0 -0.415085 -3.518483 -0.613268 38 1 0 -1.053257 1.211906 -1.365174 39 1 0 -2.849819 0.032266 -2.542875 40 1 0 -6.007942 -1.435555 0.984262 41 1 0 -5.257915 -0.346179 -3.110369 42 1 0 -3.504072 2.339269 2.282371 43 1 0 3.104491 -1.442800 3.198325 44 1 0 -2.618165 4.565625 -1.131409 45 1 0 5.128657 -0.985100 2.278280 46 1 0 3.096864 -0.068104 -1.399579 47 1 0 7.256641 -0.246306 1.299177 48 1 0 5.245585 0.673083 -2.397129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457575 0.000000 3 F 8.784501 4.697064 0.000000 4 O 4.674648 4.289106 6.324050 0.000000 5 N 5.154857 3.642468 6.244956 2.954701 0.000000 6 N 2.575852 5.338167 8.756391 3.149201 4.802638 7 N 6.021506 4.783429 6.615690 2.806816 1.362281 8 N 7.241477 5.020471 6.471538 4.820150 2.199074 9 N 9.388059 12.862911 15.851390 9.567434 11.047380 10 C 3.913499 2.906297 5.694530 1.413703 2.498482 11 C 2.854385 3.110457 6.392890 2.404854 3.867888 12 C 3.742818 2.972356 6.414598 2.420191 1.457472 13 C 5.060572 2.381962 4.152053 2.432519 2.948416 14 C 3.922846 4.126739 6.419975 2.829365 5.063929 15 C 1.768452 4.155968 7.867702 3.051470 4.330782 16 C 5.261336 1.363001 3.601356 3.752340 3.506787 17 C 6.304339 3.629602 3.624823 2.762233 3.700788 18 C 2.554192 6.269678 10.021398 4.438731 5.672453 19 C 6.561753 2.344069 2.353294 4.887300 4.552507 20 C 7.443093 4.124173 2.363605 4.154525 4.703542 21 C 6.039971 3.852591 6.158017 4.231939 1.348351 22 C 1.725444 6.026499 10.193897 5.194390 5.923307 23 C 7.528225 3.603198 1.347447 5.014557 5.038981 24 C 4.000334 7.645766 11.182473 5.224006 6.604251 25 C 7.162795 5.422912 6.704519 4.054925 2.099991 26 C 4.729053 8.740049 12.489525 6.598459 7.742000 27 C 4.997970 8.069935 11.126241 4.927767 6.657664 28 C 6.106493 10.014169 13.596229 7.515639 8.747046 29 C 6.318694 9.433188 12.350521 6.094964 7.800086 30 C 6.798138 10.333925 13.540880 7.306235 8.780200 31 C 8.226429 11.725368 14.803580 8.529896 10.011148 32 H 2.780969 2.353814 6.086666 3.314582 4.138773 33 H 3.351277 3.896142 7.469902 2.606908 2.077678 34 H 3.478017 2.310468 6.369178 3.366464 2.063561 35 H 4.396169 4.981575 6.980502 2.540910 5.224428 36 H 4.792431 3.946181 5.489959 3.113870 5.218848 37 H 3.806896 4.633855 7.103542 3.859581 5.974510 38 H 5.275954 4.629784 6.437845 0.978168 2.462278 39 H 6.520408 4.506287 4.508750 2.339968 3.893585 40 H 6.955361 2.578535 2.616183 5.859056 5.251553 41 H 8.399909 5.207737 2.603163 4.774911 5.499080 42 H 5.942849 3.474717 6.169070 4.903702 2.136909 43 H 2.457875 6.838993 11.153104 6.242024 6.756707 44 H 8.098060 6.427700 7.214411 4.653602 3.141499 45 H 4.459532 8.717249 12.725132 7.101461 8.004077 46 H 4.926578 7.450953 10.205880 3.992501 5.995218 47 H 6.805826 10.872092 14.588446 8.556587 9.657355 48 H 7.140972 9.907832 12.470705 6.239403 8.090917 6 7 8 9 10 6 N 0.000000 7 N 5.093199 0.000000 8 N 6.960661 2.263520 0.000000 9 N 7.633607 10.642731 12.615508 0.000000 10 C 3.241623 3.009578 4.532614 10.399943 0.000000 11 C 2.504483 4.492452 5.983413 10.077376 1.572580 12 C 3.570545 2.446527 3.625783 10.411380 1.555442 13 C 4.693691 3.473703 4.460747 11.857761 1.542541 14 C 3.050698 5.430144 7.080929 10.145039 2.570343 15 C 1.298446 4.924720 6.527934 8.895455 2.577019 16 C 5.538471 4.358863 4.739404 12.953508 2.585473 17 C 5.533339 3.768559 4.794813 12.268031 2.560024 18 C 1.384413 6.013138 7.770721 6.883843 4.468710 19 C 6.874454 5.289960 5.302783 14.259734 3.879708 20 C 6.870924 4.800715 5.349200 13.629779 3.857815 21 C 6.051989 2.209445 1.326258 12.223519 3.629995 22 C 2.320341 6.532637 7.996144 7.796554 4.857083 23 C 7.427004 5.449520 5.565551 14.544647 4.347083 24 C 2.462235 6.701410 8.589963 5.409656 5.570226 25 C 6.402663 1.327319 1.358523 11.663169 4.163564 26 C 3.755892 7.888612 9.664337 4.843516 6.866755 27 C 2.839362 6.476493 8.547583 4.846360 5.618498 28 C 4.892762 8.730897 10.571544 3.518519 7.962125 29 C 4.227436 7.474281 9.557558 3.520837 6.910184 30 C 5.089628 8.552414 10.529450 2.596303 7.988951 31 C 6.487808 9.675245 11.654939 1.164031 9.306549 32 H 3.334774 5.009762 6.144904 10.967180 2.150547 33 H 2.937939 2.744209 4.173314 9.427105 2.165739 34 H 4.051695 3.318361 3.932402 11.096201 2.198708 35 H 2.827182 5.331001 7.221169 9.364930 2.846589 36 H 4.087485 5.565433 7.049855 11.110857 2.785658 37 H 3.283187 6.432186 8.038344 10.195529 3.518476 38 H 3.792272 1.953896 4.092445 9.706031 1.947435 39 H 5.313687 3.614154 5.024636 11.575939 2.721016 40 H 7.601019 6.121343 5.853408 15.092975 4.741130 41 H 7.618012 5.378122 5.938917 14.050641 4.728079 42 H 6.403308 3.239096 2.152871 12.835885 4.034411 43 H 3.363214 7.399634 8.746880 7.766601 5.879527 44 H 7.109989 2.106043 2.153118 11.815884 5.001059 45 H 4.118619 8.317041 9.936722 5.643941 7.165917 46 H 2.457466 5.725836 7.883583 5.664765 4.830188 47 H 5.859171 9.684309 11.447712 3.498978 8.943930 48 H 4.855310 7.593480 9.738126 3.503175 7.228603 11 12 13 14 15 11 C 0.000000 12 C 2.561999 0.000000 13 C 2.541657 2.545811 0.000000 14 C 1.539793 3.928078 3.097486 0.000000 15 C 1.512048 2.924868 3.897260 2.497886 0.000000 16 C 3.175980 3.117693 1.398069 3.853205 4.508301 17 C 3.587633 3.661168 1.400476 3.653297 4.948093 18 C 3.693325 4.463691 5.945566 4.303435 2.231860 19 C 4.457574 4.424042 2.457996 4.874820 5.847828 20 C 4.763331 4.828585 2.447238 4.711016 6.200467 21 C 4.942132 2.548075 3.665803 6.171885 5.466171 22 C 3.934309 4.628079 6.237204 4.770306 2.452577 23 C 5.091762 5.111355 2.804614 5.212384 6.554954 24 C 4.958566 5.569420 7.078254 5.360681 3.596184 25 C 5.687057 3.496461 4.291762 6.627976 6.184921 26 C 6.194590 6.719968 8.380210 6.635962 4.748868 27 C 5.235877 5.798506 7.084348 5.412863 4.131654 28 C 7.386885 7.839278 9.482127 7.715262 5.997578 29 C 6.600495 7.062577 8.354213 6.687836 5.520147 30 C 7.569622 7.996845 9.478825 7.745699 6.328434 31 C 8.946664 9.316744 10.778631 9.055649 7.742061 32 H 1.093557 2.836882 2.640414 2.156745 2.111298 33 H 2.804338 1.091920 3.479694 4.160466 2.587864 34 H 2.782062 1.089291 2.839013 4.260843 3.141311 35 H 2.173282 4.203758 3.569630 1.090477 2.757827 36 H 2.180745 4.267391 2.727602 1.092711 3.453367 37 H 2.171384 4.724925 4.037327 1.093345 2.723404 38 H 3.237125 2.423369 2.760663 3.797979 3.772602 39 H 3.776684 3.894284 2.133245 3.661011 4.979572 40 H 5.166545 5.106083 3.433361 5.650827 6.483557 41 H 5.647044 5.736985 3.432406 5.415833 7.060435 42 H 5.131454 2.887168 3.963644 6.447763 5.649647 43 H 4.968818 5.513916 7.241342 5.807237 3.512390 44 H 6.537440 4.480322 5.094836 7.347747 7.024270 45 H 6.383545 6.911245 8.652934 6.938550 4.881360 46 H 4.580344 5.188596 6.234852 4.657338 3.720616 47 H 8.327430 8.747203 10.467988 8.688217 6.895377 48 H 7.060329 7.481961 8.596997 7.018680 6.148079 16 17 18 19 20 16 C 0.000000 17 C 2.375435 0.000000 18 C 6.671353 6.867252 0.000000 19 C 1.387574 2.790727 8.033437 0.000000 20 C 2.761496 1.394670 8.202339 2.429788 0.000000 21 C 3.806428 4.353004 6.840933 4.574419 5.044295 22 C 6.693583 7.347484 1.374773 8.044587 8.610243 23 C 2.371720 2.392413 8.690939 1.389863 1.388841 24 C 7.943545 7.846020 1.474395 9.299808 9.217335 25 C 4.956493 4.416847 7.272812 5.641486 5.158917 26 C 9.162831 9.209922 2.517853 10.531904 10.577064 27 C 8.137774 7.621757 2.489589 9.447679 8.999211 28 C 10.357371 10.203877 3.790150 11.720327 11.585483 29 C 9.459210 8.790811 3.771798 10.752840 10.159173 30 C 10.498940 10.024381 4.287563 11.829384 11.404160 31 C 11.845435 11.243137 5.719818 13.162134 12.614202 32 H 2.750530 3.859978 4.322996 3.979259 4.826956 33 H 4.149935 4.513251 3.632791 5.486030 5.771285 34 H 2.901475 4.138207 4.797634 4.180403 5.133397 35 H 4.585783 3.871323 4.122353 5.609824 5.026191 36 H 3.396596 3.026921 5.370509 4.181678 3.873666 37 H 4.567195 4.653512 4.315217 5.530956 5.601266 38 H 4.049938 2.937322 4.960348 5.112890 4.261715 39 H 3.355487 1.083156 6.668190 3.873824 2.151047 40 H 2.155727 3.873644 8.677761 1.082974 3.415616 41 H 3.845222 2.168411 8.976485 3.404564 1.083823 42 H 3.728523 4.832195 7.113452 4.421724 5.400914 43 H 7.614370 8.388895 2.218583 8.953295 9.637560 44 H 5.847785 4.977567 7.979680 6.432114 5.630088 45 H 9.290852 9.604335 2.749685 10.660302 10.944022 46 H 7.372614 6.659926 2.676393 8.639413 8.027427 47 H 11.290359 11.235035 4.665236 12.661225 12.614799 48 H 9.793518 8.867835 4.638847 11.034313 10.205234 21 22 23 24 25 21 C 0.000000 22 C 6.928723 0.000000 23 C 5.119484 8.891082 0.000000 24 C 7.808806 2.546103 9.845957 0.000000 25 C 2.096517 7.723186 5.706081 7.935299 0.000000 26 C 8.871446 3.039640 11.152474 1.406582 9.069878 27 C 7.934008 3.785815 9.803730 1.406216 7.699947 28 C 9.891463 4.425615 12.258030 2.431586 9.872738 29 C 9.057299 4.970698 11.040090 2.431421 8.626101 30 C 9.982996 5.236864 12.215320 2.813356 9.677233 31 C 11.200045 6.645513 13.488072 4.245627 10.740614 32 H 4.987546 4.229569 4.849523 5.704755 6.083251 33 H 3.211258 3.872455 6.152125 4.639613 3.882557 34 H 2.657552 4.647867 5.123872 6.047617 4.151500 35 H 6.444477 4.884680 5.766895 4.929282 6.572827 36 H 6.206519 5.795530 4.357329 6.424843 6.646384 37 H 7.052315 4.632710 5.965875 5.385178 7.644233 38 H 3.709387 5.719762 5.165174 5.633627 3.180652 39 H 4.732588 7.338764 3.378337 7.478320 4.355414 40 H 5.081964 8.537310 2.164754 10.008401 6.384459 41 H 5.829036 9.486110 2.145984 9.896971 5.629803 42 H 1.080822 6.994376 5.200625 8.198971 3.155388 43 H 7.675035 1.079827 9.863059 2.953193 8.537473 44 H 3.140979 8.543573 6.308204 8.499938 1.081058 45 H 9.051424 2.743046 11.397631 2.166741 9.477512 46 H 7.313983 4.048694 8.898120 2.148998 6.972359 47 H 10.754458 5.085931 13.248960 3.414300 10.795791 48 H 9.359892 5.911535 11.190450 3.414167 8.696800 26 27 28 29 30 26 C 0.000000 27 C 2.418549 0.000000 28 C 1.387694 2.793959 0.000000 29 C 2.792960 1.388760 2.429656 0.000000 30 C 2.418959 2.419474 1.406208 1.405034 0.000000 31 C 3.728153 3.730016 2.459693 2.460726 1.432272 32 H 6.831784 6.155257 8.100890 7.537199 8.417744 33 H 5.739878 4.918093 6.831021 6.154361 7.017234 34 H 7.090881 6.484410 8.302011 7.788991 8.618518 35 H 6.263669 4.728688 7.208443 5.917386 7.067393 36 H 7.717709 6.401022 8.781190 7.644723 8.757147 37 H 6.539943 5.593536 7.645304 6.849803 7.788301 38 H 6.970360 5.259947 7.815210 6.330307 7.543548 39 H 8.871587 7.074791 9.757960 8.151383 9.444557 40 H 11.181293 10.265670 12.418795 11.598300 12.618335 41 H 11.281454 9.550437 12.218306 10.633733 11.930753 42 H 9.193438 8.487678 10.294919 9.668057 10.518632 43 H 2.930897 4.329460 4.269956 5.332753 5.316190 44 H 9.631767 8.113650 10.321137 8.915151 9.998226 45 H 1.084711 3.408057 2.132960 3.877565 3.394859 46 H 3.396725 1.083349 3.877244 2.149697 3.404502 47 H 2.149393 3.878440 1.084492 3.411881 2.160478 48 H 3.877545 2.150170 3.411999 1.084593 2.159239 31 32 33 34 35 31 C 0.000000 32 H 9.821022 0.000000 33 H 8.332837 3.268754 0.000000 34 H 9.977914 2.631017 1.779314 0.000000 35 H 8.312839 3.063905 4.267134 4.763515 0.000000 36 H 10.040550 2.504102 4.731507 4.558066 1.775905 37 H 9.103183 2.482552 4.865226 4.903049 1.774260 38 H 8.707075 4.050786 2.605723 3.473616 3.495071 39 H 10.594477 4.317653 4.553388 4.597438 3.562528 40 H 13.977921 4.505984 6.160724 4.659450 6.480166 41 H 13.078715 5.804850 6.626961 6.134011 5.586617 42 H 11.782640 4.949860 3.596427 2.559528 6.876648 43 H 6.654482 5.163828 4.722881 5.438499 5.937439 44 H 10.962207 7.016754 4.777949 5.203971 7.174345 45 H 4.590717 6.866561 5.953163 7.120421 6.725154 46 H 4.607568 5.585281 4.424647 5.973886 3.876134 47 H 2.679836 8.980059 7.722604 9.144489 8.226117 48 H 2.681608 8.063283 6.636730 8.304945 6.134947 36 37 38 39 40 36 H 0.000000 37 H 1.772092 0.000000 38 H 4.004603 4.832101 0.000000 39 H 3.170020 4.717958 2.450747 0.000000 40 H 4.986861 6.178247 6.089155 4.956706 0.000000 41 H 4.537892 6.304921 4.811702 2.502838 4.302940 42 H 6.468968 7.227712 4.536742 5.388256 4.712086 43 H 6.827482 5.587854 6.720108 8.401845 9.377556 44 H 7.336368 8.394929 3.708236 4.753655 7.209772 45 H 8.025221 6.746270 7.504509 9.377347 11.220571 46 H 5.573759 4.985698 4.343169 6.056421 9.510526 47 H 9.765481 8.556867 8.847574 10.815706 13.321511 48 H 7.891937 7.265988 6.405519 8.122035 11.938259 41 42 43 44 45 41 H 0.000000 42 H 6.274491 0.000000 43 H 10.532428 7.669167 0.000000 44 H 5.916956 4.170777 9.359303 0.000000 45 H 11.718645 9.250700 2.270070 10.121747 0.000000 46 H 8.532670 7.932500 4.799017 7.362399 4.300664 47 H 13.269069 11.110572 4.720033 11.250521 2.456171 48 H 10.576914 10.061332 6.353766 8.865241 4.962126 46 47 48 46 H 0.000000 47 H 4.961732 0.000000 48 H 2.482230 4.307238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693678 0.0623438 0.0590640 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060934418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000037 0.000054 -0.000006 Rot= 1.000000 -0.000013 -0.000002 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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3506. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2322 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3506. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3517 3280. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496933 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008080 -0.000003281 0.000012922 2 9 -0.000000248 -0.000002155 0.000001314 3 9 -0.000004901 0.000000102 -0.000002332 4 8 -0.000012127 0.000015339 0.000005888 5 7 -0.000001302 0.000001749 0.000000717 6 7 -0.000012660 0.000002493 0.000004009 7 7 0.000003446 0.000000046 0.000006740 8 7 -0.000008549 -0.000003660 0.000003244 9 7 0.000009014 -0.000012399 0.000002890 10 6 -0.000000497 0.000001928 -0.000005872 11 6 0.000004967 -0.000001540 0.000002375 12 6 -0.000008381 -0.000000288 -0.000006291 13 6 0.000000069 -0.000003828 0.000023591 14 6 -0.000002037 0.000004527 0.000008218 15 6 0.000000811 0.000002998 -0.000028186 16 6 0.000011825 0.000004017 -0.000015795 17 6 -0.000003081 0.000000663 -0.000005263 18 6 0.000017280 0.000001396 0.000005850 19 6 -0.000013055 -0.000000883 -0.000010576 20 6 0.000006057 0.000002387 -0.000004468 21 6 0.000000931 -0.000002899 0.000011897 22 6 -0.000007171 -0.000002451 -0.000007473 23 6 0.000003603 -0.000004417 0.000015189 24 6 -0.000006439 -0.000003211 -0.000003003 25 6 0.000012337 -0.000002488 -0.000014722 26 6 -0.000007741 0.000002314 -0.000000011 27 6 0.000001994 -0.000006095 0.000014838 28 6 0.000004887 0.000001973 -0.000010070 29 6 0.000003251 0.000003171 -0.000008537 30 6 0.000006254 -0.000014607 0.000013796 31 6 -0.000013525 0.000030369 -0.000010184 32 1 -0.000003242 -0.000002375 -0.000000760 33 1 -0.000001061 0.000001753 -0.000002966 34 1 0.000005987 -0.000001095 0.000001168 35 1 0.000000687 -0.000001157 -0.000002217 36 1 -0.000001145 -0.000000205 -0.000002501 37 1 0.000002486 -0.000001284 -0.000002540 38 1 0.000006571 -0.000007310 0.000004669 39 1 -0.000003214 0.000001600 -0.000000837 40 1 0.000002137 -0.000000184 0.000000257 41 1 0.000000945 0.000000826 0.000001200 42 1 0.000001259 -0.000004579 0.000002439 43 1 -0.000001477 -0.000003023 -0.000000074 44 1 -0.000001513 0.000001587 0.000001990 45 1 0.000000928 0.000002024 -0.000000064 46 1 -0.000001819 0.000002109 -0.000001702 47 1 -0.000001758 -0.000000192 -0.000001648 48 1 0.000001135 0.000000236 0.000002889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030369 RMS 0.000007233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024000 RMS 0.000004326 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.76D-08 DEPred=-4.29D-08 R= 6.44D-01 Trust test= 6.44D-01 RLast= 2.02D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00151 0.00241 0.00406 0.00627 0.00651 Eigenvalues --- 0.00931 0.00956 0.01174 0.01450 0.01516 Eigenvalues --- 0.01592 0.01730 0.01791 0.01904 0.02005 Eigenvalues --- 0.02016 0.02082 0.02089 0.02108 0.02118 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02167 Eigenvalues --- 0.02188 0.02197 0.02227 0.02231 0.02240 Eigenvalues --- 0.02312 0.02389 0.02427 0.02449 0.02767 Eigenvalues --- 0.02933 0.03769 0.04721 0.04872 0.05289 Eigenvalues --- 0.05477 0.05574 0.05649 0.05759 0.05834 Eigenvalues --- 0.06778 0.07881 0.08105 0.09407 0.12854 Eigenvalues --- 0.14678 0.15770 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16006 Eigenvalues --- 0.16009 0.16043 0.16107 0.16250 0.17024 Eigenvalues --- 0.17928 0.18981 0.19407 0.21933 0.22298 Eigenvalues --- 0.22613 0.22887 0.23220 0.23574 0.24028 Eigenvalues --- 0.24289 0.24610 0.24773 0.24971 0.24988 Eigenvalues --- 0.25004 0.25136 0.25397 0.25727 0.25879 Eigenvalues --- 0.26427 0.27010 0.27460 0.28534 0.29600 Eigenvalues --- 0.30983 0.31713 0.32465 0.33483 0.34418 Eigenvalues --- 0.34523 0.34609 0.34681 0.34814 0.35079 Eigenvalues --- 0.35282 0.35383 0.35436 0.35444 0.35532 Eigenvalues --- 0.35603 0.35629 0.35697 0.35888 0.36042 Eigenvalues --- 0.36190 0.40281 0.40935 0.41150 0.41763 Eigenvalues --- 0.42255 0.42503 0.43644 0.44656 0.45591 Eigenvalues --- 0.45702 0.46142 0.46595 0.46945 0.47079 Eigenvalues --- 0.47234 0.47666 0.48298 0.49263 0.50767 Eigenvalues --- 0.51557 0.52870 0.53663 0.54642 0.59291 Eigenvalues --- 0.61304 0.65079 1.25298 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.95915343D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.23630 -0.01575 -0.19639 -0.02415 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040608 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34189 0.00001 0.00002 0.00005 0.00007 3.34196 R2 3.26062 -0.00001 -0.00002 -0.00002 -0.00003 3.26058 R3 2.57570 0.00000 -0.00000 0.00001 0.00000 2.57570 R4 2.54631 0.00001 -0.00000 -0.00000 -0.00000 2.54630 R5 2.67151 -0.00001 -0.00001 -0.00002 -0.00003 2.67148 R6 1.84847 -0.00001 0.00000 -0.00002 -0.00001 1.84845 R7 2.57434 -0.00000 -0.00002 -0.00000 -0.00002 2.57432 R8 2.75422 -0.00001 0.00001 -0.00003 -0.00002 2.75420 R9 2.54801 -0.00000 0.00001 0.00000 0.00001 2.54802 R10 2.45371 -0.00001 0.00001 -0.00001 -0.00000 2.45370 R11 2.61616 0.00001 0.00001 0.00002 0.00003 2.61619 R12 2.50827 -0.00001 0.00000 -0.00001 -0.00001 2.50826 R13 2.50626 0.00001 0.00000 0.00001 0.00001 2.50628 R14 2.56724 0.00001 0.00001 0.00003 0.00003 2.56727 R15 2.19970 0.00000 0.00001 0.00000 0.00001 2.19971 R16 2.97175 0.00000 -0.00001 0.00002 0.00002 2.97176 R17 2.93936 -0.00001 0.00001 -0.00002 -0.00002 2.93934 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91499 R19 2.90979 -0.00000 -0.00001 -0.00001 -0.00002 2.90977 R20 2.85736 -0.00000 -0.00000 -0.00001 -0.00001 2.85734 R21 2.06652 0.00000 -0.00001 0.00000 -0.00001 2.06652 R22 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R23 2.05846 -0.00000 -0.00001 -0.00001 -0.00001 2.05845 R24 2.64197 -0.00001 -0.00000 -0.00002 -0.00003 2.64194 R25 2.64652 0.00001 0.00001 0.00002 0.00003 2.64654 R26 2.06070 0.00000 0.00000 0.00000 0.00001 2.06071 R27 2.06492 0.00000 -0.00000 0.00000 -0.00000 2.06492 R28 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06612 R29 2.62214 0.00001 -0.00000 0.00001 0.00001 2.62214 R30 2.63554 -0.00000 -0.00000 -0.00001 -0.00002 2.63553 R31 2.04687 -0.00000 -0.00000 -0.00000 -0.00000 2.04687 R32 2.59794 -0.00000 0.00000 -0.00001 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00001 -0.00001 2.78619 R34 2.62646 -0.00001 0.00000 -0.00001 -0.00001 2.62645 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62453 0.00000 0.00001 0.00001 0.00002 2.62455 R37 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R38 2.04246 0.00000 -0.00001 0.00000 -0.00000 2.04245 R39 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65806 -0.00000 0.00001 -0.00000 0.00001 2.65807 R41 2.65736 -0.00001 0.00001 -0.00001 -0.00001 2.65736 R42 2.04290 0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62236 0.00001 0.00001 0.00001 0.00002 2.62238 R44 2.04981 -0.00000 -0.00001 -0.00000 -0.00002 2.04979 R45 2.62438 0.00001 -0.00000 0.00001 0.00000 2.62438 R46 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R47 2.65735 -0.00001 0.00000 -0.00001 -0.00001 2.65734 R48 2.04939 -0.00000 -0.00000 -0.00001 -0.00001 2.04938 R49 2.65513 -0.00000 0.00001 0.00000 0.00001 2.65514 R50 2.04958 -0.00000 -0.00000 -0.00001 -0.00001 2.04957 R51 2.70660 0.00000 -0.00001 0.00000 -0.00001 2.70659 A1 1.55614 0.00000 -0.00001 -0.00001 -0.00001 1.55613 A2 1.87831 0.00000 -0.00002 0.00002 0.00000 1.87831 A3 2.10021 -0.00001 0.00003 -0.00004 -0.00002 2.10020 A4 1.90580 0.00001 -0.00001 0.00002 0.00001 1.90581 A5 2.27693 0.00001 -0.00001 0.00002 0.00001 2.27694 A6 1.96435 0.00000 -0.00002 0.00001 -0.00001 1.96434 A7 1.79170 0.00000 0.00000 0.00001 0.00001 1.79171 A8 1.79206 0.00000 -0.00003 0.00002 -0.00001 1.79206 A9 1.87027 0.00001 -0.00000 0.00004 0.00004 1.87031 A10 1.90423 -0.00001 0.00005 -0.00006 -0.00001 1.90422 A11 1.93147 0.00000 -0.00000 -0.00001 -0.00002 1.93145 A12 1.91948 0.00000 -0.00003 0.00001 -0.00002 1.91945 A13 1.90853 -0.00000 -0.00001 0.00001 0.00001 1.90854 A14 1.92899 0.00000 -0.00001 0.00001 0.00001 1.92899 A15 1.94333 0.00000 0.00001 0.00002 0.00003 1.94336 A16 1.97761 -0.00000 -0.00001 -0.00000 -0.00001 1.97760 A17 1.85245 -0.00000 -0.00001 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-0.00000 -0.00001 -3.13995 D115 3.14016 -0.00000 -0.00000 -0.00001 -0.00002 3.14015 D116 -0.00039 -0.00000 -0.00001 -0.00001 -0.00001 -0.00041 D117 -0.00070 -0.00000 0.00001 -0.00001 -0.00000 -0.00070 D118 -3.14111 -0.00000 0.00001 -0.00003 -0.00002 -3.14113 D119 3.13764 0.00000 0.00002 0.00001 0.00003 3.13767 D120 -0.00276 -0.00000 0.00002 -0.00001 0.00001 -0.00275 D121 0.00144 0.00000 -0.00001 0.00001 -0.00001 0.00144 D122 -3.14134 0.00000 -0.00001 0.00003 0.00001 -3.14133 D123 -3.14118 0.00000 -0.00001 -0.00000 -0.00001 -3.14119 D124 -0.00078 0.00000 -0.00001 0.00002 0.00001 -0.00076 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002435 0.000006 NO RMS Displacement 0.000406 0.000004 NO Predicted change in Energy=-2.392214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753643 -1.796550 2.574377 2 9 0 -3.572698 -1.095093 1.759769 3 9 0 -7.054861 -1.117170 -1.392439 4 8 0 -0.881512 0.251609 -1.296478 5 7 0 -2.101434 2.061891 0.694653 6 7 0 1.546344 -1.029869 0.246504 7 7 0 -1.784513 2.763592 -0.429159 8 7 0 -3.431362 3.813119 0.715364 9 7 0 8.647506 1.037348 -1.643628 10 6 0 -1.567991 -0.225681 -0.156541 11 6 0 -0.895475 -1.586623 0.254064 12 6 0 -1.421458 0.808492 0.996015 13 6 0 -3.056724 -0.468162 -0.479524 14 6 0 -0.814308 -2.554618 -0.940645 15 6 0 0.474619 -1.415003 0.870229 16 6 0 -3.985594 -0.887509 0.477505 17 6 0 -3.548804 -0.281244 -1.777326 18 6 0 2.658534 -1.000675 1.070411 19 6 0 -5.327589 -1.112523 0.205851 20 6 0 -4.888225 -0.494113 -2.102474 21 6 0 -3.084919 2.704780 1.356098 22 6 0 2.416327 -1.384150 2.368209 23 6 0 -5.756552 -0.906300 -1.099969 24 6 0 3.951787 -0.572731 0.506330 25 6 0 -2.612846 3.798962 -0.368823 26 6 0 5.140040 -0.617647 1.257678 27 6 0 4.010275 -0.103965 -0.818160 28 6 0 6.346707 -0.204873 0.710597 29 6 0 5.212820 0.310667 -1.375497 30 6 0 6.392823 0.264393 -0.614195 31 6 0 7.636343 0.690804 -1.182718 32 1 0 -1.540900 -2.025698 1.019898 33 1 0 -0.359831 1.019900 1.139333 34 1 0 -1.841474 0.426069 1.925466 35 1 0 -0.158654 -2.148782 -1.711725 36 1 0 -1.804746 -2.721579 -1.370960 37 1 0 -0.414992 -3.518365 -0.613319 38 1 0 -1.053194 1.212153 -1.364868 39 1 0 -2.849650 0.032313 -2.542890 40 1 0 -6.008074 -1.435417 0.983997 41 1 0 -5.257646 -0.346167 -3.110597 42 1 0 -3.504122 2.338986 2.282724 43 1 0 3.104546 -1.442990 3.198217 44 1 0 -2.618538 4.565598 -1.131005 45 1 0 5.128526 -0.983811 2.278643 46 1 0 3.097109 -0.069227 -1.400023 47 1 0 7.256506 -0.245172 1.299455 48 1 0 5.245825 0.671845 -2.397647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457897 0.000000 3 F 8.784641 4.697059 0.000000 4 O 4.674634 4.289141 6.324002 0.000000 5 N 5.154841 3.642202 6.244903 2.954646 0.000000 6 N 2.575882 5.338428 8.756397 3.149201 4.802718 7 N 6.021491 4.783144 6.615496 2.806727 1.362269 8 N 7.241448 5.020090 6.471501 4.820124 2.199077 9 N 9.388057 12.863273 15.851478 9.567658 11.047939 10 C 3.913505 2.906367 5.694554 1.413689 2.498415 11 C 2.854384 3.110671 6.392918 2.404886 3.867830 12 C 3.742798 2.972338 6.414679 2.420162 1.457461 13 C 5.060615 2.381954 4.152074 2.432495 2.948294 14 C 3.922820 4.126883 6.419881 2.829495 5.063896 15 C 1.768489 4.156248 7.867746 3.051443 4.330781 16 C 5.261520 1.363002 3.601365 3.752324 3.506590 17 C 6.304326 3.629595 3.624823 2.762172 3.700790 18 C 2.554200 6.269958 10.021439 4.438728 5.672548 19 C 6.561950 2.344058 2.353300 4.887274 4.552352 20 C 7.443114 4.124162 2.363612 4.154453 4.703539 21 C 6.039928 3.852261 6.158100 4.231928 1.348354 22 C 1.725427 6.026788 10.193976 5.194360 5.923356 23 C 7.528346 3.603188 1.347446 5.014517 5.038920 24 C 4.000334 7.646034 11.182487 5.224024 6.604406 25 C 7.162780 5.422545 6.704300 4.054846 2.099986 26 C 4.729058 8.740243 12.489526 6.598364 7.741826 27 C 4.997980 8.070287 11.126258 4.927962 6.658267 28 C 6.106511 10.014382 13.596215 7.515576 8.746974 29 C 6.318713 9.433524 12.350506 6.095130 7.800681 30 C 6.798149 10.334191 13.540848 7.306273 8.780460 31 C 8.226436 11.725624 14.803520 8.529929 10.011428 32 H 2.780978 2.354068 6.086752 3.314592 4.138643 33 H 3.351353 3.896235 7.469964 2.606836 2.077658 34 H 3.477894 2.310525 6.369418 3.366436 2.063588 35 H 4.396251 4.981689 6.980245 2.541029 5.224443 36 H 4.792361 3.946210 5.489835 3.114122 5.218847 37 H 3.806805 4.634101 7.103564 3.859670 5.974456 38 H 5.275851 4.629756 6.437897 0.978160 2.462212 39 H 6.520344 4.506298 4.508730 2.339915 3.893675 40 H 6.955612 2.578507 2.616198 5.859032 5.251354 41 H 8.399889 5.207726 2.603171 4.774820 5.499122 42 H 5.942750 3.474347 6.169245 4.903663 2.136887 43 H 2.457830 6.839280 11.153198 6.242004 6.756793 44 H 8.098048 6.427318 7.214095 4.653509 3.141492 45 H 4.459552 8.717392 12.725154 7.101290 8.003602 46 H 4.926594 7.451376 10.205916 3.992879 5.996180 47 H 6.805837 10.872254 14.588416 8.556459 9.657088 48 H 7.140987 9.908205 12.470681 6.239666 8.091771 6 7 8 9 10 6 N 0.000000 7 N 5.093278 0.000000 8 N 6.960741 2.263526 0.000000 9 N 7.633641 10.643396 12.616212 0.000000 10 C 3.241642 3.009478 4.532580 10.400146 0.000000 11 C 2.504498 4.492389 5.983372 10.077447 1.572589 12 C 3.570600 2.446496 3.625777 10.411730 1.555433 13 C 4.693705 3.473513 4.460659 11.857938 1.542544 14 C 3.050715 5.430127 7.080919 10.145064 2.570370 15 C 1.298444 4.924707 6.527934 8.895481 2.577013 16 C 5.538589 4.358594 4.739162 12.953745 2.585505 17 C 5.533251 3.768462 4.794904 12.268111 2.560011 18 C 1.384428 6.013242 7.770811 6.883846 4.468729 19 C 6.874550 5.289697 5.302568 14.259936 3.879742 20 C 6.870838 4.800589 5.349290 13.629817 3.857806 21 C 6.052058 2.209447 1.326264 12.224095 3.629980 22 C 2.320348 6.532694 7.996185 7.796542 4.857077 23 C 7.427015 5.449329 5.565506 14.544766 4.347107 24 C 2.462242 6.701591 8.590126 5.409663 5.570259 25 C 6.402741 1.327315 1.358540 11.663926 4.163477 26 C 3.755935 7.888449 9.664095 4.843439 6.866683 27 C 2.839325 6.477173 8.548287 4.846432 5.618684 28 C 4.892799 8.730840 10.571420 3.518404 7.962085 29 C 4.227407 7.474963 9.558282 3.520941 6.910348 30 C 5.089624 8.552722 10.529757 2.596303 7.989003 31 C 6.487794 9.675579 11.655285 1.164037 9.306596 32 H 3.334800 5.009632 6.144784 10.967235 2.150535 33 H 2.938060 2.744148 4.173263 9.427476 2.165736 34 H 4.051663 3.318361 3.932455 11.096431 2.198710 35 H 2.827304 5.331023 7.221193 9.365069 2.846602 36 H 4.087528 5.565474 7.049887 11.110961 2.785745 37 H 3.283101 6.432145 8.038317 10.195338 3.518496 38 H 3.792200 1.953802 4.092441 9.706278 1.947418 39 H 5.313541 3.614175 5.024848 11.575983 2.721007 40 H 7.601157 6.121042 5.853096 15.093210 4.741163 41 H 7.617864 5.378045 5.939103 14.050600 4.728057 42 H 6.403326 3.239082 2.152899 12.836377 4.034369 43 H 3.363224 7.399736 8.746962 7.766592 5.879528 44 H 7.110065 2.106041 2.153134 11.816729 5.000959 45 H 4.118706 8.316570 9.936099 5.643803 7.165767 46 H 2.457388 5.726925 7.884694 5.664871 4.830515 47 H 5.859215 9.684048 11.447332 3.498783 8.943827 48 H 4.855257 7.594472 9.739200 3.503365 7.228845 11 12 13 14 15 11 C 0.000000 12 C 2.561978 0.000000 13 C 2.541674 2.545811 0.000000 14 C 1.539783 3.928078 3.097476 0.000000 15 C 1.512041 2.924869 3.897271 2.497863 0.000000 16 C 3.176087 3.117703 1.398055 3.853240 4.508435 17 C 3.587579 3.661222 1.400489 3.653181 4.948019 18 C 3.693337 4.463738 5.945590 4.303454 2.231866 19 C 4.457660 4.424084 2.458001 4.874812 5.847949 20 C 4.763288 4.828653 2.447251 4.710873 6.200411 21 C 4.942094 2.548072 3.665769 6.171869 5.466168 22 C 3.934289 4.628087 6.237219 4.770274 2.452575 23 C 5.091789 5.111428 2.804637 5.212304 6.554994 24 C 4.958584 5.569500 7.078281 5.360715 3.596184 25 C 5.686992 3.496440 4.291576 6.627948 6.184910 26 C 6.194643 6.719792 8.380165 6.636169 4.748900 27 C 5.235869 5.798925 7.084476 5.412699 4.131628 28 C 7.386938 7.839181 9.482100 7.715442 5.997610 29 C 6.600488 7.062970 8.354322 6.687692 5.520124 30 C 7.569638 7.996987 9.478856 7.745716 6.328430 31 C 8.946671 9.316892 10.778653 9.055653 7.742048 32 H 1.093554 2.836807 2.640437 2.156716 2.111318 33 H 2.804386 1.091918 3.479692 4.160533 2.587948 34 H 2.781983 1.089285 2.839095 4.260770 3.141234 35 H 2.173305 4.203807 3.569539 1.090481 2.757889 36 H 2.180735 4.267421 2.727635 1.092710 3.453343 37 H 2.171369 4.724894 4.037374 1.093345 2.723317 38 H 3.237123 2.423288 2.760693 3.798104 3.772508 39 H 3.776601 3.894360 2.133269 3.660877 4.979445 40 H 5.166656 5.106106 3.433357 5.650846 6.483723 41 H 5.646965 5.737058 3.432417 5.415644 7.060329 42 H 5.131365 2.887130 3.963617 6.447679 5.649598 43 H 4.968786 5.513945 7.241362 5.807178 3.512383 44 H 6.537369 4.480296 5.094622 7.347718 7.024254 45 H 6.383642 6.910845 8.652844 6.938914 4.881435 46 H 4.580308 5.189300 6.235072 4.656971 3.720566 47 H 8.327492 8.746962 10.467913 8.688476 6.895414 48 H 7.060299 7.482532 8.597158 7.018414 6.148037 16 17 18 19 20 16 C 0.000000 17 C 2.375417 0.000000 18 C 6.671490 6.867186 0.000000 19 C 1.387579 2.790715 8.033563 0.000000 20 C 2.761484 1.394662 8.202279 2.429782 0.000000 21 C 3.806269 4.353145 6.840999 4.574324 5.044457 22 C 6.693729 7.347425 1.374771 8.044738 8.610206 23 C 2.371722 2.392416 8.690979 1.389858 1.388851 24 C 7.943672 7.845949 1.474390 9.299918 9.217258 25 C 4.956180 4.416784 7.272919 5.641167 5.158816 26 C 9.162898 9.209801 2.517867 10.531975 10.576956 27 C 8.137974 7.621753 2.489577 9.447830 8.999166 28 C 10.357451 10.203761 3.790170 11.720400 11.585367 29 C 9.459391 8.790784 3.771798 10.752969 10.159098 30 C 10.499058 10.024298 4.287564 11.829472 11.404050 31 C 11.845541 11.243040 5.719814 13.162205 12.614071 32 H 2.750672 3.859956 4.323016 3.979393 4.826960 33 H 4.149986 4.513250 3.632905 5.486095 5.771300 34 H 2.901609 4.138350 4.797581 4.180591 5.133589 35 H 4.585739 3.871061 4.122497 5.609707 5.025878 36 H 3.396577 3.026897 5.370538 4.181604 3.873572 37 H 4.567329 4.653455 4.315121 5.531068 5.601205 38 H 4.049925 2.937419 4.960253 5.112898 4.261792 39 H 3.355478 1.083155 6.668066 3.873811 2.151018 40 H 2.155727 3.873632 8.677935 1.082973 3.415614 41 H 3.845211 2.168402 8.976364 3.404560 1.083823 42 H 3.728392 4.832350 7.113464 4.421691 5.401125 43 H 7.614521 8.388847 2.218587 8.953455 9.637536 44 H 5.847438 4.977450 7.979794 6.431734 5.629912 45 H 9.290886 9.604195 2.749722 10.660365 10.943916 46 H 7.372881 6.659990 2.676376 8.639608 8.027423 47 H 11.290395 11.234884 4.665253 12.661268 12.614657 48 H 9.793732 8.867846 4.638839 11.034458 10.205173 21 22 23 24 25 21 C 0.000000 22 C 6.928739 0.000000 23 C 5.119549 8.891150 0.000000 24 C 7.808932 2.546101 9.845979 0.000000 25 C 2.096530 7.723249 5.705869 7.935489 0.000000 26 C 8.871199 3.039641 11.152468 1.406587 9.069685 27 C 7.934622 3.785827 9.803778 1.406213 7.700680 28 C 9.891326 4.425636 12.258019 2.431602 9.872661 29 C 9.057918 4.970725 11.040110 2.431434 8.626856 30 C 9.983243 5.236882 12.215310 2.813363 9.677575 31 C 11.200319 6.645530 13.488040 4.245628 10.740994 32 H 4.987429 4.229559 4.849599 5.704776 6.083114 33 H 3.211217 3.872551 6.152179 4.639743 3.882498 34 H 2.657605 4.647771 5.124090 6.047596 4.151528 35 H 6.444503 4.884777 5.766668 4.929445 6.572830 36 H 6.206534 5.795478 4.357229 6.424907 6.646409 37 H 7.052279 4.632575 5.965901 5.385084 7.644188 38 H 3.709380 5.719635 5.165229 5.633562 3.180597 39 H 4.732815 7.338650 3.378327 7.478193 4.355489 40 H 5.081783 8.537517 2.164750 10.008557 6.384075 41 H 5.829269 9.486020 2.145992 9.896824 5.629776 42 H 1.080820 6.994339 5.200762 8.199040 3.155408 43 H 7.675082 1.079825 9.863139 2.953206 8.537588 44 H 3.140993 8.543645 6.307913 8.500144 1.081057 45 H 9.050828 2.743049 11.397629 2.166748 9.476964 46 H 7.314970 4.048710 8.898204 2.148993 6.973510 47 H 10.754092 5.085944 13.248924 3.414310 10.795475 48 H 9.360808 5.911561 11.190478 3.414174 8.697913 26 27 28 29 30 26 C 0.000000 27 C 2.418541 0.000000 28 C 1.387705 2.793957 0.000000 29 C 2.792969 1.388761 2.429665 0.000000 30 C 2.418959 2.419467 1.406204 1.405037 0.000000 31 C 3.728150 3.730003 2.459683 2.460718 1.432267 32 H 6.831845 6.155247 8.100952 7.537191 8.417763 33 H 5.739700 4.918605 6.830925 6.154821 7.017406 34 H 7.090615 6.484704 8.301825 7.789271 8.618564 35 H 6.264016 4.728606 7.208756 5.917319 7.067520 36 H 7.717923 6.400935 8.781394 7.644656 8.757218 37 H 6.540121 5.593128 7.645428 6.849428 7.788170 38 H 6.970083 5.260207 7.814989 6.330539 7.543535 39 H 8.871411 7.074733 9.757788 8.151302 9.444418 40 H 11.181417 10.265859 12.418921 11.598469 12.618471 41 H 11.281285 9.550303 12.218122 10.633562 11.930558 42 H 9.193147 8.488207 10.294738 9.668596 10.518821 43 H 2.930891 4.329505 4.269988 5.332822 5.316239 44 H 9.631582 8.114423 10.321071 8.915962 9.998604 45 H 1.084703 3.408050 2.132950 3.877566 3.394845 46 H 3.396720 1.083349 3.877242 2.149687 3.404491 47 H 2.149397 3.878433 1.084486 3.411888 2.160477 48 H 3.877548 2.150173 3.412002 1.084587 2.159241 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.333008 3.268770 0.000000 34 H 9.977971 2.630885 1.779299 0.000000 35 H 8.312946 3.063905 4.267264 4.763496 0.000000 36 H 10.040615 2.504011 4.731598 4.558011 1.775904 37 H 9.103039 2.482563 4.865252 4.902942 1.774250 38 H 8.707068 4.050758 2.605519 3.473559 3.495195 39 H 10.594325 4.317604 4.553383 4.597573 3.562228 40 H 13.978039 4.506147 6.160792 4.659619 6.480086 41 H 13.078492 5.804827 6.626962 6.134209 5.586231 42 H 11.782858 4.949691 3.596373 2.559548 6.876615 43 H 6.654536 5.163796 4.723002 5.438418 5.937521 44 H 10.962631 7.016614 4.777883 5.203994 7.174340 45 H 4.590697 6.866674 5.952727 7.119929 6.725658 46 H 4.607550 5.585241 4.425489 5.974428 3.875784 47 H 2.679835 8.980132 7.722346 9.144161 8.226514 48 H 2.681601 8.063249 6.637375 8.305391 6.134723 36 37 38 39 40 36 H 0.000000 37 H 1.772091 0.000000 38 H 4.004886 4.832176 0.000000 39 H 3.170042 4.717851 2.450922 0.000000 40 H 4.986782 6.178402 6.089140 4.956693 0.000000 41 H 4.537779 6.304802 4.811793 2.502794 4.302943 42 H 6.468895 7.227610 4.536709 5.388471 4.711962 43 H 6.827396 5.587678 6.719995 8.401744 9.377775 44 H 7.336401 8.394883 3.708179 4.753683 7.209325 45 H 8.025566 6.746703 7.504072 9.377153 11.220691 46 H 5.573509 4.985008 4.343752 6.056435 9.510750 47 H 9.765756 8.557124 8.847232 10.815499 13.321609 48 H 7.891766 7.265434 6.405951 8.121996 11.938438 41 42 43 44 45 41 H 0.000000 42 H 6.274775 0.000000 43 H 10.532351 7.669157 0.000000 44 H 5.916850 4.170804 9.359433 0.000000 45 H 11.718493 9.250061 2.270012 10.121198 0.000000 46 H 8.532566 7.933370 4.799072 7.363599 4.300663 47 H 13.268864 11.110167 4.720045 11.250206 2.456154 48 H 10.576745 10.062147 6.353841 8.866448 4.962121 46 47 48 46 H 0.000000 47 H 4.961726 0.000000 48 H 2.482222 4.307241 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693718 0.0623412 0.0590640 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3013941745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000006 -0.000007 -0.000016 Rot= 1.000000 -0.000012 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 369 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1643 1444. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496935 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001057 -0.000001812 -0.000000835 2 9 0.000003859 -0.000002288 0.000001498 3 9 -0.000004532 -0.000000385 -0.000001393 4 8 -0.000000947 0.000003252 0.000001757 5 7 -0.000000923 0.000011773 0.000017199 6 7 -0.000011851 0.000000937 0.000013279 7 7 -0.000000349 0.000000305 -0.000000273 8 7 -0.000002855 -0.000010869 -0.000003957 9 7 -0.000009897 0.000004635 0.000005093 10 6 -0.000002745 -0.000005280 0.000002963 11 6 0.000003023 0.000006090 -0.000006932 12 6 -0.000005322 -0.000001715 -0.000011763 13 6 -0.000000344 -0.000003992 0.000004600 14 6 -0.000001724 0.000001419 0.000002379 15 6 0.000003208 0.000000355 -0.000013116 16 6 0.000008814 0.000000824 -0.000005449 17 6 -0.000000480 0.000000901 -0.000002726 18 6 0.000011274 0.000000264 0.000002406 19 6 -0.000013245 -0.000000774 -0.000010774 20 6 -0.000001549 -0.000000270 -0.000000354 21 6 0.000001101 -0.000004289 -0.000001226 22 6 -0.000002554 -0.000001007 -0.000004238 23 6 0.000008023 -0.000001091 0.000009642 24 6 0.000000471 -0.000002955 -0.000002353 25 6 0.000008917 0.000003167 0.000000751 26 6 -0.000002282 0.000004772 -0.000008403 27 6 0.000000146 -0.000003969 0.000005979 28 6 -0.000008273 0.000000962 -0.000006984 29 6 0.000003308 0.000000707 0.000005430 30 6 -0.000003007 0.000004477 0.000003435 31 6 0.000017367 -0.000005140 -0.000009579 32 1 -0.000002599 -0.000002911 0.000004344 33 1 0.000001225 -0.000000364 -0.000002807 34 1 0.000000332 0.000000615 0.000003326 35 1 -0.000000004 0.000000978 0.000000373 36 1 -0.000001670 -0.000000291 -0.000003233 37 1 0.000001519 -0.000001867 -0.000002851 38 1 0.000001408 -0.000000547 0.000000802 39 1 -0.000000047 0.000002157 0.000001617 40 1 0.000002277 -0.000000461 0.000000501 41 1 0.000000706 0.000000798 0.000001256 42 1 -0.000000491 0.000000119 0.000005281 43 1 0.000001862 -0.000001821 -0.000000487 44 1 -0.000002026 0.000001864 0.000002397 45 1 0.000000149 -0.000000640 0.000004735 46 1 -0.000002022 0.000001175 -0.000001030 47 1 0.000000931 0.000000373 -0.000000195 48 1 0.000000764 0.000001820 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017367 RMS 0.000004896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011018 RMS 0.000002775 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= -2.08D-08 DEPred=-2.39D-08 R= 8.70D-01 Trust test= 8.70D-01 RLast= 1.66D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00170 0.00239 0.00407 0.00590 0.00634 Eigenvalues --- 0.00777 0.00956 0.01177 0.01439 0.01535 Eigenvalues --- 0.01595 0.01738 0.01771 0.01904 0.01998 Eigenvalues --- 0.02017 0.02082 0.02088 0.02106 0.02117 Eigenvalues --- 0.02128 0.02130 0.02139 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02232 0.02240 Eigenvalues --- 0.02343 0.02426 0.02437 0.02678 0.02818 Eigenvalues --- 0.03219 0.03768 0.04809 0.04882 0.05294 Eigenvalues --- 0.05533 0.05628 0.05736 0.05808 0.06412 Eigenvalues --- 0.06804 0.08061 0.08147 0.09402 0.12864 Eigenvalues --- 0.14667 0.15826 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16007 Eigenvalues --- 0.16026 0.16102 0.16147 0.16252 0.17086 Eigenvalues --- 0.18001 0.18881 0.19676 0.21927 0.22256 Eigenvalues --- 0.22555 0.22780 0.23492 0.23718 0.24028 Eigenvalues --- 0.24327 0.24634 0.24731 0.24980 0.25001 Eigenvalues --- 0.25004 0.25362 0.25678 0.25789 0.25895 Eigenvalues --- 0.26878 0.27381 0.28007 0.28550 0.29390 Eigenvalues --- 0.30952 0.31968 0.32489 0.33439 0.34419 Eigenvalues --- 0.34522 0.34633 0.34706 0.34827 0.35096 Eigenvalues --- 0.35262 0.35424 0.35437 0.35510 0.35556 Eigenvalues --- 0.35627 0.35643 0.35711 0.35919 0.36044 Eigenvalues --- 0.36420 0.40392 0.40983 0.41177 0.41825 Eigenvalues --- 0.42245 0.42543 0.43704 0.44753 0.45403 Eigenvalues --- 0.45646 0.46167 0.46434 0.46976 0.47016 Eigenvalues --- 0.47160 0.47819 0.48116 0.49042 0.51410 Eigenvalues --- 0.51605 0.52528 0.53860 0.54501 0.59292 Eigenvalues --- 0.61405 0.65508 1.26262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.30123147D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.49341 -0.36744 -0.12597 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036995 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34196 0.00000 0.00004 0.00001 0.00006 3.34202 R2 3.26058 0.00000 -0.00002 0.00000 -0.00002 3.26057 R3 2.57570 0.00000 0.00000 0.00001 0.00001 2.57571 R4 2.54630 0.00000 -0.00000 0.00000 0.00000 2.54630 R5 2.67148 -0.00000 -0.00002 -0.00001 -0.00002 2.67146 R6 1.84845 -0.00000 -0.00001 -0.00000 -0.00001 1.84845 R7 2.57432 0.00000 -0.00001 0.00000 -0.00001 2.57430 R8 2.75420 0.00000 -0.00001 0.00000 -0.00001 2.75419 R9 2.54802 -0.00001 0.00000 -0.00000 0.00000 2.54802 R10 2.45370 -0.00001 -0.00000 -0.00002 -0.00002 2.45369 R11 2.61619 0.00000 0.00002 0.00001 0.00003 2.61622 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00001 2.50825 R13 2.50628 -0.00000 0.00001 -0.00001 0.00000 2.50628 R14 2.56727 0.00000 0.00002 0.00000 0.00002 2.56729 R15 2.19971 -0.00001 0.00001 -0.00001 0.00000 2.19971 R16 2.97176 -0.00000 0.00001 -0.00000 0.00000 2.97177 R17 2.93934 0.00000 -0.00001 0.00001 0.00001 2.93935 R18 2.91499 -0.00000 0.00000 0.00000 0.00000 2.91499 R19 2.90977 -0.00000 -0.00001 0.00000 -0.00001 2.90976 R20 2.85734 -0.00000 -0.00001 -0.00000 -0.00001 2.85733 R21 2.06652 0.00001 -0.00000 0.00001 0.00000 2.06652 R22 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R23 2.05845 0.00000 -0.00001 0.00000 -0.00000 2.05845 R24 2.64194 -0.00001 -0.00002 -0.00001 -0.00003 2.64191 R25 2.64654 0.00000 0.00002 0.00001 0.00002 2.64656 R26 2.06071 -0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06492 0.00000 -0.00000 0.00000 0.00000 2.06493 R28 2.06612 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62214 0.00001 0.00000 0.00001 0.00002 2.62216 R30 2.63553 0.00000 -0.00001 -0.00000 -0.00001 2.63552 R31 2.04687 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00001 -0.00001 2.59793 R33 2.78619 -0.00000 -0.00001 -0.00000 -0.00001 2.78618 R34 2.62645 -0.00001 -0.00001 -0.00001 -0.00002 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00001 0.00000 0.00002 2.62456 R37 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R38 2.04245 0.00000 -0.00000 0.00001 0.00000 2.04245 R39 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00001 0.00001 -0.00001 -0.00000 2.65806 R41 2.65736 -0.00001 -0.00000 -0.00000 -0.00001 2.65735 R42 2.04290 0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62238 -0.00000 0.00001 -0.00000 0.00001 2.62239 R44 2.04979 0.00001 -0.00001 0.00001 -0.00000 2.04979 R45 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R46 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04724 R47 2.65734 -0.00001 -0.00000 -0.00001 -0.00001 2.65733 R48 2.04938 0.00000 -0.00001 0.00000 -0.00000 2.04938 R49 2.65514 -0.00000 0.00001 -0.00000 0.00000 2.65514 R50 2.04957 0.00000 -0.00001 0.00000 -0.00001 2.04957 R51 2.70659 0.00001 -0.00001 0.00001 0.00000 2.70660 A1 1.55613 0.00000 -0.00001 0.00000 -0.00001 1.55612 A2 1.87831 0.00000 0.00000 0.00002 0.00002 1.87833 A3 2.10020 -0.00001 -0.00001 -0.00002 -0.00003 2.10017 A4 1.90581 0.00000 0.00000 0.00000 0.00001 1.90582 A5 2.27694 0.00001 0.00000 0.00002 0.00002 2.27696 A6 1.96434 0.00001 -0.00001 0.00002 0.00002 1.96435 A7 1.79171 -0.00000 0.00001 -0.00000 0.00000 1.79171 A8 1.79206 0.00001 -0.00001 0.00001 0.00000 1.79206 A9 1.87031 0.00000 0.00002 -0.00002 0.00001 1.87032 A10 1.90422 -0.00000 0.00000 0.00000 0.00001 1.90422 A11 1.93145 0.00000 -0.00001 0.00003 0.00001 1.93147 A12 1.91945 0.00000 -0.00002 -0.00000 -0.00002 1.91943 A13 1.90854 -0.00001 0.00000 -0.00002 -0.00002 1.90853 A14 1.92899 0.00000 0.00000 0.00001 0.00001 1.92901 A15 1.94336 -0.00000 0.00002 -0.00001 0.00001 1.94337 A16 1.97760 0.00000 -0.00001 -0.00000 -0.00001 1.97759 A17 1.85243 0.00000 -0.00002 0.00000 -0.00001 1.85242 A18 1.91747 0.00000 -0.00001 0.00001 0.00000 1.91747 A19 1.89871 -0.00000 -0.00002 0.00000 -0.00001 1.89870 A20 1.87024 -0.00000 0.00002 -0.00001 0.00002 1.87026 A21 1.95478 0.00001 -0.00003 0.00005 0.00001 1.95480 A22 1.89045 -0.00000 -0.00000 -0.00002 -0.00002 1.89043 A23 1.87387 -0.00000 0.00003 -0.00001 0.00002 1.87389 A24 1.89397 -0.00000 0.00001 -0.00001 -0.00001 1.89397 A25 1.94176 -0.00000 0.00001 -0.00000 0.00001 1.94176 A26 1.90802 0.00000 -0.00001 -0.00000 -0.00001 1.90801 A27 2.14724 -0.00000 0.00004 -0.00001 0.00003 2.14726 A28 2.10849 0.00000 -0.00002 0.00001 -0.00001 2.10848 A29 2.02744 0.00000 -0.00001 -0.00000 -0.00002 2.02742 A30 1.92449 -0.00000 0.00003 -0.00001 0.00001 1.92451 A31 1.93246 0.00000 -0.00000 0.00001 0.00001 1.93246 A32 1.91889 0.00000 -0.00001 0.00001 0.00001 1.91889 A33 1.90010 -0.00000 -0.00000 -0.00000 -0.00001 1.90009 A34 1.89668 -0.00000 -0.00001 -0.00001 -0.00002 1.89666 A35 1.89047 -0.00000 -0.00000 0.00000 -0.00000 1.89047 A36 1.97866 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-0.00001 1.93048 A55 2.14374 0.00000 -0.00003 0.00001 -0.00002 2.14372 A56 2.20894 0.00000 0.00003 -0.00000 0.00003 2.20897 A57 1.92756 -0.00000 0.00002 0.00000 0.00002 1.92758 A58 2.10517 0.00000 -0.00003 0.00000 -0.00002 2.10514 A59 2.25045 -0.00000 0.00001 -0.00001 0.00000 2.25046 A60 2.06928 0.00000 0.00001 0.00000 0.00001 2.06929 A61 2.08539 -0.00000 -0.00000 -0.00000 -0.00000 2.08539 A62 2.12851 0.00000 -0.00001 -0.00000 -0.00001 2.12850 A63 2.12629 0.00000 0.00001 0.00000 0.00001 2.12630 A64 2.08701 0.00000 -0.00000 0.00000 -0.00000 2.08701 A65 2.06989 -0.00000 -0.00001 -0.00001 -0.00001 2.06987 A66 2.00469 -0.00000 -0.00000 -0.00000 -0.00001 2.00468 A67 2.12282 0.00000 0.00000 0.00001 0.00001 2.12283 A68 2.15567 -0.00000 0.00000 -0.00001 -0.00001 2.15566 A69 2.11120 0.00000 0.00000 0.00000 0.00000 2.11121 A70 2.09970 -0.00000 0.00001 0.00000 0.00001 2.09971 A71 2.07226 -0.00000 -0.00001 -0.00000 -0.00001 2.07225 A72 2.11010 0.00000 0.00001 0.00000 0.00001 2.11012 A73 2.07318 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0.00000 0.00279 D79 0.00191 0.00000 0.00001 0.00000 0.00001 0.00192 D80 -3.13948 0.00000 0.00001 0.00001 0.00001 -3.13947 D81 -0.00094 0.00000 -0.00000 0.00001 0.00000 -0.00094 D82 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D83 3.13252 0.00000 0.00000 0.00002 0.00002 3.13254 D84 -0.00814 0.00000 0.00000 0.00001 0.00001 -0.00813 D85 0.00099 0.00000 -0.00003 0.00006 0.00003 0.00102 D86 -3.13613 -0.00000 -0.00006 0.00000 -0.00006 -3.13620 D87 3.13824 0.00000 0.00001 0.00003 0.00003 3.13827 D88 0.00111 -0.00000 -0.00003 -0.00003 -0.00006 0.00106 D89 -3.05472 -0.00000 -0.00037 -0.00025 -0.00063 -3.05534 D90 0.08777 -0.00000 -0.00038 -0.00023 -0.00061 0.08716 D91 0.09139 -0.00000 -0.00041 -0.00022 -0.00063 0.09076 D92 -3.04931 -0.00000 -0.00042 -0.00020 -0.00061 -3.04992 D93 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00184 -0.00000 -0.00000 -0.00001 -0.00001 0.00182 D95 -0.00016 0.00000 -0.00000 -0.00000 -0.00000 -0.00016 D96 -3.13996 0.00000 -0.00001 -0.00001 -0.00002 -3.13997 D97 3.14111 -0.00000 -0.00000 -0.00000 -0.00001 3.14110 D98 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00140 0.00000 -0.00000 0.00000 -0.00000 -0.00140 D100 3.13839 0.00000 0.00000 0.00001 0.00001 3.13839 D101 -3.13665 -0.00000 -0.00003 -0.00000 -0.00003 -3.13668 D102 0.01172 -0.00000 -0.00006 -0.00002 -0.00008 0.01164 D103 0.00406 -0.00000 -0.00002 -0.00003 -0.00005 0.00401 D104 -3.13075 -0.00000 -0.00006 -0.00004 -0.00010 -3.13085 D105 3.13741 0.00000 0.00003 -0.00000 0.00002 3.13744 D106 -0.00216 -0.00000 0.00003 -0.00001 0.00003 -0.00213 D107 -0.00332 0.00000 0.00002 0.00002 0.00004 -0.00328 D108 3.14030 0.00000 0.00002 0.00002 0.00004 3.14034 D109 -0.00208 0.00000 0.00001 0.00001 0.00002 -0.00207 D110 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D111 3.13284 0.00000 0.00004 0.00002 0.00007 3.13290 D112 -0.00552 0.00000 0.00003 0.00002 0.00005 -0.00547 D113 0.00061 0.00000 -0.00000 -0.00000 -0.00001 0.00060 D114 -3.13995 -0.00000 -0.00001 -0.00001 -0.00001 -3.13996 D115 3.14015 0.00000 -0.00001 0.00000 -0.00001 3.14014 D116 -0.00041 -0.00000 -0.00001 -0.00000 -0.00001 -0.00042 D117 -0.00070 0.00000 0.00000 0.00001 0.00002 -0.00069 D118 -3.14113 0.00000 -0.00001 0.00001 0.00000 -3.14113 D119 3.13767 0.00000 0.00002 0.00002 0.00004 3.13771 D120 -0.00275 0.00000 0.00001 0.00001 0.00002 -0.00273 D121 0.00144 -0.00000 -0.00001 -0.00002 -0.00002 0.00141 D122 -3.14133 -0.00000 0.00000 -0.00001 -0.00001 -3.14134 D123 -3.14119 -0.00000 -0.00001 -0.00001 -0.00002 -3.14121 D124 -0.00076 -0.00000 0.00000 -0.00001 -0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002326 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-1.147426D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753644 -1.796734 2.574301 2 9 0 -3.572717 -1.095331 1.759694 3 9 0 -7.054869 -1.117190 -1.392535 4 8 0 -0.881529 0.251665 -1.296426 5 7 0 -2.101333 2.061894 0.694800 6 7 0 1.546305 -1.029856 0.246470 7 7 0 -1.784135 2.763745 -0.428834 8 7 0 -3.431292 3.813095 0.715409 9 7 0 8.647423 1.037470 -1.643713 10 6 0 -1.568012 -0.225667 -0.156523 11 6 0 -0.895519 -1.586639 0.254030 12 6 0 -1.421453 0.808435 0.996097 13 6 0 -3.056748 -0.468133 -0.479510 14 6 0 -0.814411 -2.554621 -0.940687 15 6 0 0.474591 -1.415058 0.870155 16 6 0 -3.985609 -0.887623 0.477444 17 6 0 -3.548841 -0.281080 -1.777300 18 6 0 2.658515 -1.000711 1.070374 19 6 0 -5.327603 -1.112658 0.205764 20 6 0 -4.888245 -0.493967 -2.102479 21 6 0 -3.084958 2.704706 1.356116 22 6 0 2.416305 -1.384269 2.368141 23 6 0 -5.756570 -0.906310 -1.100025 24 6 0 3.951756 -0.572733 0.506303 25 6 0 -2.612443 3.799131 -0.368543 26 6 0 5.139903 -0.616987 1.257858 27 6 0 4.010352 -0.104583 -0.818395 28 6 0 6.346567 -0.204220 0.710754 29 6 0 5.212888 0.310044 -1.375761 30 6 0 6.392787 0.264391 -0.614260 31 6 0 7.636304 0.690787 -1.182808 32 1 0 -1.540947 -2.025709 1.019867 33 1 0 -0.359817 1.019782 1.139442 34 1 0 -1.841486 0.425977 1.925525 35 1 0 -0.158831 -2.148770 -1.711824 36 1 0 -1.804876 -2.721622 -1.370930 37 1 0 -0.415027 -3.518356 -0.613404 38 1 0 -1.053042 1.212243 -1.364685 39 1 0 -2.849711 0.032610 -2.542830 40 1 0 -6.008067 -1.435656 0.983885 41 1 0 -5.257663 -0.345916 -3.110586 42 1 0 -3.504386 2.338752 2.282577 43 1 0 3.104530 -1.443213 3.198138 44 1 0 -2.617959 4.565869 -1.130624 45 1 0 5.128318 -0.982580 2.279027 46 1 0 3.097265 -0.070314 -1.400415 47 1 0 7.256275 -0.244008 1.299781 48 1 0 5.245970 0.670731 -2.398078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457909 0.000000 3 F 8.784671 4.697064 0.000000 4 O 4.674639 4.289144 6.324012 0.000000 5 N 5.154845 3.642395 6.245083 2.954629 0.000000 6 N 2.575890 5.338400 8.756378 3.149158 4.802622 7 N 6.021387 4.783423 6.615967 2.806770 1.362263 8 N 7.241502 5.020276 6.471587 4.820016 2.199072 9 N 9.388082 12.863275 15.851423 9.567603 11.047798 10 C 3.913532 2.906380 5.694571 1.413677 2.498423 11 C 2.854388 3.110594 6.392899 2.404885 3.867824 12 C 3.742817 2.972430 6.414747 2.420160 1.457456 13 C 5.060636 2.381939 4.152091 2.432497 2.948366 14 C 3.922796 4.126721 6.419789 2.829539 5.063911 15 C 1.768519 4.156224 7.867735 3.051409 4.330742 16 C 5.261541 1.363007 3.601372 3.752320 3.506764 17 C 6.304364 3.629587 3.624825 2.762175 3.700823 18 C 2.554208 6.269957 10.021443 4.438704 5.672456 19 C 6.561973 2.344061 2.353302 4.887282 4.552555 20 C 7.443143 4.124152 2.363617 4.154451 4.703624 21 C 6.040016 3.852410 6.158098 4.231842 1.348356 22 C 1.725419 6.026780 10.193976 5.194327 5.923273 23 C 7.528374 3.603184 1.347447 5.014530 5.039086 24 C 4.000338 7.646030 11.182478 5.223993 6.604292 25 C 7.162721 5.422847 6.704769 4.054818 2.099982 26 C 4.729068 8.740159 12.489485 6.598224 7.741378 27 C 4.997990 8.070381 11.126280 4.928074 6.658534 28 C 6.106528 10.014317 13.596169 7.515448 8.746573 29 C 6.318730 9.433610 12.350511 6.095212 7.800899 30 C 6.798168 10.334204 13.540825 7.306243 8.780361 31 C 8.226459 11.725642 14.803490 8.529901 10.011340 32 H 2.780979 2.353940 6.086742 3.314586 4.138624 33 H 3.351325 3.896298 7.470025 2.606845 2.077638 34 H 3.477938 2.310636 6.369478 3.366432 2.063596 35 H 4.396294 4.981544 6.980075 2.541050 5.224447 36 H 4.792315 3.945996 5.489726 3.114250 5.218922 37 H 3.806736 4.633967 7.103531 3.859689 5.974464 38 H 5.275762 4.629838 6.438087 0.978155 2.462174 39 H 6.520406 4.506296 4.508722 2.339926 3.893625 40 H 6.955612 2.578494 2.616216 5.859032 5.251571 41 H 8.399918 5.207715 2.603174 4.774812 5.499176 42 H 5.942909 3.474335 6.168948 4.903527 2.136878 43 H 2.457807 6.839282 11.153204 6.241985 6.756737 44 H 8.097956 6.427649 7.214702 4.653498 3.141490 45 H 4.459574 8.717249 12.725114 7.101090 8.002903 46 H 4.926606 7.451550 10.205971 3.993155 5.996804 47 H 6.805848 10.872136 14.588347 8.556275 9.656501 48 H 7.141003 9.908344 12.470702 6.239831 8.092224 6 7 8 9 10 6 N 0.000000 7 N 5.093061 0.000000 8 N 6.960643 2.263527 0.000000 9 N 7.633643 10.642995 12.616058 0.000000 10 C 3.241619 3.009559 4.532513 10.400113 0.000000 11 C 2.504510 4.492413 5.983322 10.077456 1.572592 12 C 3.570552 2.446467 3.625772 10.411691 1.555436 13 C 4.693685 3.473780 4.460608 11.857902 1.542546 14 C 3.050775 5.430227 7.080856 10.145131 2.570380 15 C 1.298436 4.924592 6.527898 8.895483 2.577003 16 C 5.538560 4.358935 4.739266 12.953717 2.585513 17 C 5.533247 3.768754 4.794756 12.268059 2.560014 18 C 1.384441 6.012976 7.770745 6.883856 4.468724 19 C 6.874527 5.290121 5.302714 14.259908 3.879759 20 C 6.870820 4.800966 5.349204 13.629750 3.857807 21 C 6.052013 2.209451 1.326265 12.224050 3.629916 22 C 2.320345 6.532440 7.996156 7.796578 4.857064 23 C 7.426998 5.449774 5.565563 14.544721 4.347125 24 C 2.462249 6.701268 8.590029 5.409678 5.570245 25 C 6.402542 1.327311 1.358551 11.663508 4.163507 26 C 3.755970 7.887748 9.663605 4.843454 6.866565 27 C 2.839295 6.477278 8.548615 4.846428 5.618796 28 C 4.892826 8.730165 10.570968 3.518416 7.961983 29 C 4.227386 7.475001 9.558567 3.520935 6.910436 30 C 5.089629 8.552380 10.529666 2.596306 7.988993 31 C 6.487799 9.675241 11.655201 1.164038 9.306588 32 H 3.334815 5.009665 6.144732 10.967252 2.150530 33 H 2.937978 2.744007 4.173291 9.427441 2.165734 34 H 4.051641 3.318351 3.932485 11.096422 2.198716 35 H 2.827432 5.331086 7.221101 9.365195 2.846590 36 H 4.087599 5.565718 7.049862 11.111064 2.785799 37 H 3.283114 6.432209 8.038269 10.195347 3.518511 38 H 3.792022 1.953835 4.092346 9.706051 1.947418 39 H 5.313566 3.614351 5.024582 11.575934 2.721015 40 H 7.601117 6.121466 5.853309 15.093178 4.741170 41 H 7.617846 5.378400 5.938959 14.050512 4.728052 42 H 6.403338 3.239079 2.152916 12.836493 4.034229 43 H 3.363224 7.399490 8.746982 7.766657 5.879525 44 H 7.109825 2.106045 2.153141 11.816163 5.001008 45 H 4.118779 8.315615 9.935307 5.643810 7.165588 46 H 2.457321 5.727471 7.885407 5.664860 4.830756 47 H 5.859248 9.683166 11.446645 3.498805 8.943668 48 H 4.855219 7.594801 9.739771 3.503348 7.229000 11 12 13 14 15 11 C 0.000000 12 C 2.561962 0.000000 13 C 2.541663 2.545827 0.000000 14 C 1.539778 3.928075 3.097449 0.000000 15 C 1.512035 2.924853 3.897258 2.497854 0.000000 16 C 3.176034 3.117774 1.398040 3.853112 4.508413 17 C 3.587604 3.661223 1.400501 3.653220 4.948022 18 C 3.693357 4.463705 5.945588 4.303512 2.231882 19 C 4.457618 4.424165 2.458006 4.874680 5.847932 20 C 4.763289 4.828672 2.447258 4.710857 6.200400 21 C 4.942052 2.548079 3.665682 6.171807 5.466168 22 C 3.934285 4.628049 6.237206 4.770282 2.452583 23 C 5.091771 5.111489 2.804653 5.212222 6.554983 24 C 4.958601 5.569461 7.078269 5.360784 3.596189 25 C 5.686998 3.496421 4.291767 6.628004 6.184814 26 C 6.194692 6.719504 8.380077 6.636405 4.748933 27 C 5.235853 5.799180 7.084554 5.412576 4.131604 28 C 7.386981 7.838942 9.482020 7.715649 5.997636 29 C 6.600474 7.063184 8.354382 6.687595 5.520106 30 C 7.569653 7.996973 9.478844 7.745779 6.328435 31 C 8.946685 9.316889 10.778640 9.055710 7.742053 32 H 1.093557 2.836762 2.640422 2.156704 2.111327 33 H 2.804347 1.091918 3.479703 4.160523 2.587895 34 H 2.781972 1.089283 2.839100 4.260752 3.141245 35 H 2.173312 4.203821 3.569463 1.090483 2.757929 36 H 2.180736 4.267450 2.727641 1.092712 3.453337 37 H 2.171370 4.724882 4.037385 1.093347 2.723276 38 H 3.237097 2.423237 2.760804 3.798155 3.772384 39 H 3.776674 3.894334 2.133283 3.661021 4.979477 40 H 5.166588 5.106185 3.433352 5.650674 6.483688 41 H 5.646976 5.737062 3.432423 5.415656 7.060319 42 H 5.131266 2.887129 3.963346 6.447519 5.649627 43 H 4.968776 5.513930 7.241356 5.807168 3.512389 44 H 6.537386 4.480276 5.094866 7.347805 7.024135 45 H 6.383738 6.910365 8.652716 6.939301 4.881510 46 H 4.580257 5.189825 6.235239 4.656645 3.720517 47 H 8.327545 8.746589 10.467787 8.688763 6.895446 48 H 7.060261 7.482908 8.597269 7.018198 6.148002 16 17 18 19 20 16 C 0.000000 17 C 2.375401 0.000000 18 C 6.671487 6.867196 0.000000 19 C 1.387587 2.790710 8.033565 0.000000 20 C 2.761470 1.394656 8.202278 2.429774 0.000000 21 C 3.806319 4.352977 6.840997 4.574389 5.044327 22 C 6.693721 7.347426 1.374767 8.044735 8.610199 23 C 2.371721 2.392422 8.690984 1.389848 1.388859 24 C 7.943661 7.845945 1.474385 9.299911 9.217242 25 C 4.956505 4.416963 7.272686 5.641595 5.159119 26 C 9.162819 9.209738 2.517872 10.531917 10.576896 27 C 8.138043 7.621813 2.489569 9.447884 8.999195 28 C 10.357380 10.203696 3.790178 11.720346 11.585302 29 C 9.459446 8.790822 3.771799 10.753011 10.159106 30 C 10.499051 10.024279 4.287571 11.829466 11.404016 31 C 11.845534 11.243016 5.719823 13.162197 12.614030 32 H 2.750606 3.859988 4.323038 3.979345 4.826974 33 H 4.150036 4.513258 3.632835 5.486160 5.771321 34 H 2.901680 4.138345 4.797575 4.180668 5.133600 35 H 4.585588 3.871010 4.122633 5.609535 5.025768 36 H 3.396415 3.027010 5.370601 4.181428 3.873599 37 H 4.567249 4.653536 4.315125 5.530988 5.601246 38 H 4.050041 2.937564 4.960073 5.113057 4.261957 39 H 3.355465 1.083153 6.668099 3.873804 2.151003 40 H 2.155727 3.873626 8.677920 1.082973 3.415614 41 H 3.845196 2.168393 8.976361 3.404551 1.083822 42 H 3.728214 4.831988 7.113564 4.421482 5.400748 43 H 7.614521 8.388855 2.218585 8.953460 9.637534 44 H 5.847813 4.977715 7.979497 6.432244 5.630332 45 H 9.290769 9.604112 2.749745 10.660283 10.943851 46 H 7.373022 6.660119 2.676366 8.639716 8.027499 47 H 11.290281 11.234782 4.665257 12.661178 12.614564 48 H 9.793832 8.867920 4.638836 11.034533 10.205205 21 22 23 24 25 21 C 0.000000 22 C 6.928766 0.000000 23 C 5.119529 8.891148 0.000000 24 C 7.808913 2.546103 9.845972 0.000000 25 C 2.096541 7.723042 5.706293 7.935191 0.000000 26 C 8.870830 3.039644 11.152419 1.406587 9.068966 27 C 7.934987 3.785842 9.803818 1.406209 7.700828 28 C 9.891006 4.425653 12.257968 2.431609 9.871958 29 C 9.058245 4.970751 11.040134 2.431442 8.626936 30 C 9.983245 5.236909 12.215294 2.813374 9.677238 31 C 11.200333 6.645562 13.488019 4.245642 10.740654 32 H 4.987370 4.229555 4.849585 5.704794 6.083137 33 H 3.211278 3.872469 6.152234 4.639680 3.882412 34 H 2.657641 4.647761 5.124142 6.047582 4.151541 35 H 6.444432 4.884865 5.766515 4.929595 6.572834 36 H 6.206482 5.795475 4.357136 6.424993 6.646590 37 H 7.052237 4.632535 5.965876 5.385093 7.644228 38 H 3.709297 5.719461 5.165413 5.633359 3.180569 39 H 4.732571 7.338673 3.378326 7.478209 4.355515 40 H 5.081901 8.537497 2.164749 10.008536 6.384537 41 H 5.829097 9.486012 2.145998 9.896804 5.630045 42 H 1.080820 6.994483 5.200457 8.199143 3.155425 43 H 7.675157 1.079825 9.863142 2.953219 8.537398 44 H 3.141001 8.543378 6.308451 8.499760 1.081057 45 H 9.050179 2.743047 11.397570 2.166754 9.475957 46 H 7.315673 4.048728 8.898288 2.148989 6.974105 47 H 10.753566 5.085951 13.248844 3.414311 10.794530 48 H 9.361377 5.911588 11.190527 3.414180 8.698308 26 27 28 29 30 26 C 0.000000 27 C 2.418527 0.000000 28 C 1.387710 2.793945 0.000000 29 C 2.792966 1.388763 2.429658 0.000000 30 C 2.418962 2.419466 1.406199 1.405037 0.000000 31 C 3.728156 3.730005 2.459682 2.460720 1.432269 32 H 6.831903 6.155230 8.101003 7.537179 8.417784 33 H 5.739334 4.918912 6.830632 6.155080 7.017390 34 H 7.090369 6.484951 8.301627 7.789487 8.618577 35 H 6.264340 4.728530 7.209047 5.917268 7.067651 36 H 7.718158 6.400864 8.781613 7.644607 8.757311 37 H 6.540398 5.592839 7.645655 6.849179 7.788165 38 H 6.969675 5.260267 7.814603 6.330557 7.543337 39 H 8.871366 7.074812 9.757737 8.151351 9.444410 40 H 11.181346 10.265899 12.418857 11.598500 12.618455 41 H 11.281230 9.550313 12.218055 10.633548 11.930512 42 H 9.192941 8.488651 10.294591 9.669021 10.518968 43 H 2.930883 4.329548 4.270010 5.332882 5.316289 44 H 9.630746 8.114500 10.320230 8.915958 9.998145 45 H 1.084702 3.408043 2.132945 3.877564 3.394839 46 H 3.396709 1.083350 3.877232 2.149683 3.404487 47 H 2.149396 3.878419 1.084484 3.411881 2.160472 48 H 3.877543 2.150177 3.411992 1.084584 2.159238 31 32 33 34 35 31 C 0.000000 32 H 9.821053 0.000000 33 H 8.333009 3.268698 0.000000 34 H 9.977993 2.630837 1.779290 0.000000 35 H 8.313066 3.063907 4.267299 4.763502 0.000000 36 H 10.040707 2.503969 4.731624 4.557996 1.775903 37 H 9.103024 2.482593 4.865205 4.902928 1.774240 38 H 8.706878 4.050738 2.605428 3.473520 3.495215 39 H 10.594308 4.317679 4.553374 4.597549 3.562278 40 H 13.978025 4.506064 6.160852 4.659696 6.479887 41 H 13.078435 5.804854 6.626973 6.134208 5.586135 42 H 11.783024 4.949551 3.596492 2.559577 6.876470 43 H 6.654594 5.163780 4.722952 5.438427 5.937597 44 H 10.962158 7.016656 4.777775 5.204004 7.174363 45 H 4.590692 6.866782 5.952120 7.119491 6.726131 46 H 4.607548 5.585190 4.426127 5.974900 3.875450 47 H 2.679835 8.980197 7.721900 9.143833 8.226888 48 H 2.681600 8.063212 6.637826 8.305749 6.134526 36 37 38 39 40 36 H 0.000000 37 H 1.772092 0.000000 38 H 4.005070 4.832190 0.000000 39 H 3.170303 4.718022 2.451037 0.000000 40 H 4.986550 6.178274 6.089288 4.956686 0.000000 41 H 4.537855 6.304873 4.811951 2.502770 4.302945 42 H 6.468681 7.227487 4.536589 5.388084 4.711812 43 H 6.827370 5.587607 6.719837 8.401771 9.377761 44 H 7.336645 8.394946 3.708174 4.753785 7.209873 45 H 8.025935 6.747221 7.503539 9.377093 11.220594 46 H 5.573265 4.984433 4.344108 6.056586 9.510842 47 H 9.766049 8.557483 8.846739 10.815412 13.321508 48 H 7.891610 7.265012 6.406144 8.122081 11.938504 41 42 43 44 45 41 H 0.000000 42 H 6.274363 0.000000 43 H 10.532347 7.669374 0.000000 44 H 5.917255 4.170820 9.359174 0.000000 45 H 11.718442 9.249586 2.269948 10.120070 0.000000 46 H 8.532612 7.934093 4.799124 7.364155 4.300663 47 H 13.268775 11.109832 4.720046 11.249102 2.456138 48 H 10.576745 10.062781 6.353909 8.866788 4.962116 46 47 48 46 H 0.000000 47 H 4.961713 0.000000 48 H 2.482219 4.307231 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693631 0.0623417 0.0590646 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2970213699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000008 -0.000021 -0.000010 Rot= 1.000000 -0.000012 -0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3499. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1628 968. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3316 2888. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496936 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004017 0.000000605 -0.000008190 2 9 0.000002917 -0.000001673 0.000000869 3 9 -0.000003450 -0.000000634 -0.000000683 4 8 -0.000000082 0.000002758 -0.000002652 5 7 0.000002140 0.000010384 0.000020747 6 7 -0.000004091 -0.000001471 0.000010859 7 7 0.000006182 0.000004274 -0.000001349 8 7 0.000014316 -0.000000213 0.000004003 9 7 -0.000010583 -0.000002009 0.000004904 10 6 -0.000004575 -0.000008995 0.000010975 11 6 0.000000682 0.000006404 -0.000007568 12 6 -0.000002622 -0.000002029 -0.000009985 13 6 0.000001063 0.000000441 -0.000012108 14 6 -0.000000456 -0.000000980 -0.000002843 15 6 0.000005554 -0.000001832 0.000002771 16 6 0.000002881 -0.000001175 0.000005417 17 6 0.000002146 0.000001499 0.000001838 18 6 0.000000721 0.000003434 -0.000000982 19 6 -0.000007596 -0.000000844 -0.000005851 20 6 -0.000006226 -0.000001396 0.000002027 21 6 -0.000007869 -0.000012158 -0.000013249 22 6 0.000001368 -0.000004099 -0.000000845 23 6 0.000009769 0.000001781 0.000002205 24 6 0.000003102 -0.000000951 -0.000001707 25 6 -0.000011508 -0.000005523 -0.000001049 26 6 0.000002161 0.000005258 -0.000008004 27 6 -0.000001002 -0.000001095 -0.000001587 28 6 -0.000012997 -0.000002253 -0.000002703 29 6 0.000002860 -0.000001785 0.000009270 30 6 -0.000000917 0.000001417 -0.000001179 31 6 0.000015401 0.000006528 -0.000007744 32 1 0.000001007 -0.000002637 0.000004261 33 1 0.000000980 -0.000000883 -0.000002634 34 1 -0.000002528 -0.000000277 0.000003696 35 1 -0.000000428 0.000002102 0.000001304 36 1 -0.000001083 0.000000113 -0.000002608 37 1 0.000000131 -0.000001135 -0.000002132 38 1 0.000001145 0.000002513 -0.000000419 39 1 0.000002281 0.000001529 0.000001541 40 1 0.000001663 -0.000000950 0.000000412 41 1 0.000000253 0.000000896 0.000000783 42 1 -0.000001401 0.000002678 0.000005227 43 1 0.000002729 -0.000001899 -0.000001251 44 1 -0.000001119 0.000001969 0.000002842 45 1 -0.000000079 -0.000001134 0.000004783 46 1 -0.000001044 0.000001057 -0.000000097 47 1 0.000002222 0.000000194 0.000000596 48 1 -0.000000002 0.000002197 -0.000001911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020747 RMS 0.000005043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011997 RMS 0.000002522 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= -1.47D-08 DEPred=-1.15D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.52D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00243 0.00369 0.00409 0.00634 Eigenvalues --- 0.00713 0.00954 0.01177 0.01444 0.01529 Eigenvalues --- 0.01602 0.01738 0.01854 0.01906 0.01994 Eigenvalues --- 0.02017 0.02081 0.02088 0.02106 0.02118 Eigenvalues --- 0.02128 0.02130 0.02140 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02347 0.02430 0.02460 0.02831 0.02899 Eigenvalues --- 0.03766 0.04351 0.04835 0.05053 0.05296 Eigenvalues --- 0.05532 0.05624 0.05801 0.05897 0.06436 Eigenvalues --- 0.07123 0.08111 0.08222 0.09418 0.12895 Eigenvalues --- 0.14668 0.15877 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16055 0.16105 0.16171 0.16408 0.17091 Eigenvalues --- 0.18024 0.19026 0.20266 0.21930 0.22276 Eigenvalues --- 0.22635 0.23342 0.23445 0.23761 0.24101 Eigenvalues --- 0.24292 0.24683 0.24888 0.24972 0.25001 Eigenvalues --- 0.25090 0.25365 0.25732 0.25773 0.26181 Eigenvalues --- 0.26998 0.27295 0.28401 0.28916 0.29780 Eigenvalues --- 0.30871 0.32346 0.32623 0.33580 0.34422 Eigenvalues --- 0.34526 0.34627 0.34637 0.34819 0.35181 Eigenvalues --- 0.35265 0.35432 0.35438 0.35529 0.35611 Eigenvalues --- 0.35627 0.35667 0.35812 0.35956 0.36058 Eigenvalues --- 0.36467 0.40695 0.40894 0.41152 0.41896 Eigenvalues --- 0.42446 0.42770 0.43751 0.44985 0.45542 Eigenvalues --- 0.46087 0.46236 0.46668 0.46930 0.47038 Eigenvalues --- 0.47383 0.47855 0.48815 0.48868 0.51497 Eigenvalues --- 0.51939 0.52988 0.54329 0.55943 0.59176 Eigenvalues --- 0.61449 0.65131 1.26896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.93944627D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. 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: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00088927 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34202 -0.00001 0.00011 -0.00002 0.00009 3.34211 R2 3.26057 0.00000 -0.00003 0.00001 -0.00003 3.26054 R3 2.57571 0.00000 0.00002 -0.00000 0.00002 2.57573 R4 2.54630 0.00000 0.00000 0.00000 0.00000 2.54631 R5 2.67146 0.00001 -0.00004 0.00001 -0.00003 2.67143 R6 1.84845 0.00000 -0.00002 0.00001 -0.00001 1.84844 R7 2.57430 0.00001 -0.00002 0.00000 -0.00002 2.57428 R8 2.75419 0.00000 -0.00002 0.00001 -0.00001 2.75418 R9 2.54802 -0.00000 0.00000 -0.00000 0.00000 2.54803 R10 2.45369 -0.00001 -0.00003 -0.00000 -0.00003 2.45366 R11 2.61622 -0.00000 0.00005 -0.00001 0.00004 2.61625 R12 2.50825 -0.00000 -0.00001 0.00000 -0.00001 2.50824 R13 2.50628 -0.00000 0.00000 -0.00000 -0.00000 2.50628 R14 2.56729 -0.00001 0.00004 -0.00002 0.00002 2.56731 R15 2.19971 -0.00001 0.00000 -0.00000 -0.00000 2.19971 R16 2.97177 -0.00000 0.00001 -0.00000 0.00001 2.97178 R17 2.93935 -0.00000 0.00001 -0.00000 0.00001 2.93936 R18 2.91499 -0.00000 0.00001 -0.00002 -0.00001 2.91498 R19 2.90976 0.00000 -0.00002 0.00001 -0.00001 2.90975 R20 2.85733 0.00000 -0.00002 0.00001 -0.00002 2.85732 R21 2.06652 0.00000 0.00001 -0.00000 0.00001 2.06653 R22 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R23 2.05845 0.00000 -0.00001 0.00001 0.00000 2.05845 R24 2.64191 0.00000 -0.00006 0.00001 -0.00005 2.64187 R25 2.64656 -0.00000 0.00004 -0.00001 0.00003 2.64659 R26 2.06071 -0.00000 0.00001 -0.00000 0.00001 2.06072 R27 2.06493 0.00000 0.00001 -0.00000 0.00001 2.06493 R28 2.06613 0.00000 0.00001 -0.00000 0.00000 2.06613 R29 2.62216 0.00000 0.00003 -0.00000 0.00003 2.62219 R30 2.63552 0.00000 -0.00002 0.00000 -0.00002 2.63550 R31 2.04686 0.00000 -0.00001 0.00000 -0.00000 2.04686 R32 2.59793 -0.00000 -0.00001 0.00000 -0.00001 2.59792 R33 2.78618 0.00000 -0.00002 0.00001 -0.00001 2.78617 R34 2.62643 -0.00000 -0.00003 0.00001 -0.00003 2.62640 R35 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62456 -0.00000 0.00003 -0.00001 0.00003 2.62459 R37 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R38 2.04245 0.00000 0.00000 -0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65806 -0.00000 -0.00000 0.00000 -0.00000 2.65806 R41 2.65735 -0.00000 -0.00001 0.00001 -0.00001 2.65734 R42 2.04290 0.00000 -0.00000 -0.00000 -0.00000 2.04290 R43 2.62239 -0.00001 0.00002 -0.00001 0.00001 2.62240 R44 2.04979 0.00001 -0.00000 0.00000 0.00000 2.04979 R45 2.62438 0.00000 0.00001 -0.00000 0.00000 2.62439 R46 2.04724 0.00000 0.00001 -0.00000 0.00000 2.04724 R47 2.65733 -0.00000 -0.00002 0.00001 -0.00001 2.65732 R48 2.04938 0.00000 -0.00001 0.00001 -0.00000 2.04937 R49 2.65514 -0.00000 0.00000 -0.00000 -0.00000 2.65514 R50 2.04957 0.00000 -0.00001 0.00001 -0.00001 2.04956 R51 2.70660 0.00001 0.00001 0.00000 0.00001 2.70660 A1 1.55612 0.00000 -0.00001 -0.00000 -0.00001 1.55611 A2 1.87833 0.00000 0.00004 0.00001 0.00005 1.87838 A3 2.10017 -0.00001 -0.00006 0.00001 -0.00004 2.10013 A4 1.90582 0.00000 0.00002 -0.00001 0.00001 1.90582 A5 2.27696 0.00001 0.00004 0.00000 0.00004 2.27699 A6 1.96435 0.00001 0.00003 -0.00000 0.00003 1.96438 A7 1.79171 -0.00000 0.00001 -0.00000 0.00001 1.79172 A8 1.79206 0.00001 0.00000 -0.00001 -0.00001 1.79205 A9 1.87032 0.00000 0.00001 -0.00000 0.00001 1.87033 A10 1.90422 -0.00000 0.00001 0.00002 0.00003 1.90425 A11 1.93147 0.00000 0.00002 -0.00002 0.00000 1.93147 A12 1.91943 0.00000 -0.00004 0.00003 -0.00002 1.91941 A13 1.90853 -0.00000 -0.00003 0.00000 -0.00003 1.90850 A14 1.92901 -0.00000 0.00003 -0.00003 -0.00000 1.92901 A15 1.94337 -0.00001 0.00003 -0.00002 0.00000 1.94338 A16 1.97759 0.00000 -0.00002 0.00002 0.00000 1.97759 A17 1.85242 0.00000 -0.00002 0.00002 -0.00001 1.85241 A18 1.91747 0.00000 0.00000 0.00000 0.00001 1.91748 A19 1.89870 0.00000 -0.00002 0.00001 -0.00001 1.89869 A20 1.87026 -0.00000 0.00003 -0.00003 0.00001 1.87027 A21 1.95480 0.00000 0.00002 -0.00001 0.00002 1.95481 A22 1.89043 -0.00000 -0.00004 0.00002 -0.00002 1.89041 A23 1.87389 -0.00000 0.00004 -0.00002 0.00002 1.87391 A24 1.89397 -0.00000 -0.00001 0.00001 -0.00001 1.89396 A25 1.94176 0.00000 0.00001 -0.00001 0.00001 1.94177 A26 1.90801 0.00000 -0.00003 0.00001 -0.00001 1.90799 A27 2.14726 -0.00001 0.00005 -0.00003 0.00003 2.14729 A28 2.10848 0.00001 -0.00002 0.00001 -0.00001 2.10847 A29 2.02742 0.00000 -0.00003 0.00002 -0.00002 2.02741 A30 1.92451 -0.00000 0.00003 -0.00001 0.00002 1.92452 A31 1.93246 0.00000 0.00001 -0.00000 0.00001 1.93248 A32 1.91889 0.00000 0.00001 0.00000 0.00001 1.91891 A33 1.90009 0.00000 -0.00001 0.00000 -0.00001 1.90008 A34 1.89666 0.00000 -0.00004 0.00001 -0.00003 1.89663 A35 1.89047 -0.00000 -0.00000 0.00000 -0.00000 1.89046 A36 1.97865 -0.00000 -0.00003 0.00001 -0.00002 1.97863 A37 2.10730 0.00000 -0.00004 -0.00000 -0.00004 2.10726 A38 2.19673 -0.00000 0.00008 -0.00001 0.00007 2.19679 A39 2.08105 -0.00000 -0.00002 0.00000 -0.00001 2.08104 A40 2.04031 0.00000 -0.00002 0.00001 -0.00001 2.04030 A41 2.16182 -0.00000 0.00004 -0.00001 0.00002 2.16185 A42 2.13308 -0.00000 0.00001 -0.00001 -0.00000 2.13308 A43 2.05648 -0.00000 0.00002 -0.00001 0.00001 2.05650 A44 2.09359 0.00000 -0.00003 0.00001 -0.00001 2.09358 A45 1.99805 -0.00000 -0.00003 -0.00000 -0.00003 1.99802 A46 2.07498 -0.00000 -0.00000 -0.00000 -0.00000 2.07498 A47 2.21015 0.00000 0.00003 0.00000 0.00004 2.21018 A48 2.04696 -0.00000 -0.00000 -0.00000 -0.00001 2.04696 A49 2.11224 -0.00000 -0.00002 -0.00000 -0.00002 2.11222 A50 2.12398 0.00000 0.00003 0.00000 0.00003 2.12401 A51 2.06857 0.00000 0.00001 -0.00000 0.00001 2.06857 A52 2.12159 -0.00000 -0.00001 0.00000 -0.00001 2.12158 A53 2.09303 0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 -0.00002 0.00001 -0.00000 1.93048 A55 2.14372 0.00001 -0.00004 0.00001 -0.00003 2.14369 A56 2.20897 -0.00000 0.00006 -0.00003 0.00003 2.20900 A57 1.92758 -0.00000 0.00004 -0.00000 0.00004 1.92762 A58 2.10514 0.00000 -0.00005 0.00000 -0.00004 2.10510 A59 2.25046 -0.00000 0.00001 -0.00000 0.00001 2.25046 A60 2.06929 -0.00000 0.00003 -0.00001 0.00002 2.06931 A61 2.08539 -0.00000 -0.00001 -0.00000 -0.00001 2.08538 A62 2.12850 0.00000 -0.00002 0.00001 -0.00001 2.12849 A63 2.12630 -0.00000 0.00003 -0.00001 0.00002 2.12632 A64 2.08701 0.00000 -0.00000 0.00000 0.00000 2.08701 A65 2.06987 -0.00000 -0.00003 0.00000 -0.00003 2.06985 A66 2.00468 -0.00000 -0.00001 0.00001 -0.00000 2.00468 A67 2.12283 0.00000 0.00002 -0.00000 0.00002 2.12285 A68 2.15566 -0.00000 -0.00001 -0.00001 -0.00002 2.15564 A69 2.11121 0.00000 0.00001 -0.00000 0.00001 2.11122 A70 2.09971 -0.00000 0.00002 0.00001 0.00003 2.09974 A71 2.07225 -0.00000 -0.00003 -0.00001 -0.00004 2.07221 A72 2.11012 -0.00000 0.00003 -0.00001 0.00002 2.11014 A73 2.07317 0.00000 -0.00001 0.00000 -0.00000 2.07317 A74 2.09990 0.00000 -0.00002 0.00000 -0.00002 2.09987 A75 2.09346 0.00000 0.00001 0.00000 0.00001 2.09347 A76 2.09943 -0.00000 -0.00001 -0.00000 -0.00002 2.09942 A77 2.09029 -0.00000 0.00000 0.00000 0.00000 2.09029 A78 2.09432 0.00000 -0.00001 0.00000 -0.00001 2.09432 A79 2.09902 -0.00000 0.00001 -0.00001 0.00001 2.09902 A80 2.08984 -0.00000 -0.00000 0.00000 -0.00000 2.08984 A81 2.08738 -0.00001 -0.00001 -0.00000 -0.00001 2.08737 A82 2.09646 0.00000 0.00001 0.00000 0.00001 2.09647 A83 2.09934 0.00000 0.00000 0.00000 0.00000 2.09935 A84 3.14056 -0.00000 0.00005 -0.00008 -0.00003 3.14053 A85 3.14114 -0.00000 -0.00033 0.00038 0.00005 3.14119 D1 0.00631 -0.00000 0.00001 -0.00004 -0.00003 0.00628 D2 3.11569 -0.00000 0.00007 -0.00008 -0.00001 3.11568 D3 -0.00389 0.00000 -0.00004 0.00009 0.00005 -0.00384 D4 3.13375 0.00000 0.00013 0.00008 0.00021 3.13396 D5 -2.78627 -0.00000 0.00039 -0.00009 0.00030 -2.78597 D6 -0.70873 0.00000 0.00035 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-3.12141 0.00000 -0.00018 0.00008 -0.00009 -3.12151 D61 1.05783 0.00000 -0.00019 0.00009 -0.00009 1.05773 D62 -1.03046 0.00000 -0.00020 0.00009 -0.00011 -1.03057 D63 1.96555 0.00000 0.00010 0.00005 0.00015 1.96570 D64 -1.21253 0.00000 0.00016 0.00000 0.00017 -1.21236 D65 -2.13169 -0.00000 0.00013 0.00004 0.00016 -2.13153 D66 0.97341 -0.00000 0.00019 -0.00001 0.00018 0.97359 D67 -0.07169 0.00000 0.00012 0.00004 0.00015 -0.07154 D68 3.03341 0.00000 0.00018 -0.00001 0.00017 3.03358 D69 0.00094 -0.00000 0.00009 -0.00005 0.00004 0.00098 D70 -3.13997 -0.00000 0.00006 -0.00003 0.00003 -3.13994 D71 3.13605 -0.00000 0.00003 -0.00000 0.00002 3.13607 D72 -0.00486 0.00000 -0.00000 0.00001 0.00001 -0.00485 D73 3.13957 0.00000 -0.00007 0.00004 -0.00003 3.13953 D74 0.00593 -0.00000 -0.00010 0.00004 -0.00005 0.00588 D75 0.00431 0.00000 -0.00001 -0.00000 -0.00002 0.00429 D76 -3.12933 -0.00000 -0.00004 0.00000 -0.00003 -3.12937 D77 -3.13901 0.00000 -0.00001 -0.00000 -0.00001 -3.13902 D78 0.00279 0.00000 0.00000 -0.00000 0.00000 0.00279 D79 0.00192 -0.00000 0.00002 -0.00002 0.00000 0.00192 D80 -3.13947 -0.00000 0.00003 -0.00002 0.00001 -3.13946 D81 -0.00094 -0.00000 0.00001 -0.00001 0.00000 -0.00093 D82 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 0.00000 0.00003 -0.00001 0.00002 3.13256 D84 -0.00813 0.00000 0.00003 -0.00000 0.00002 -0.00811 D85 0.00102 -0.00000 0.00006 -0.00013 -0.00006 0.00095 D86 -3.13620 -0.00000 -0.00012 -0.00011 -0.00024 -3.13643 D87 3.13827 -0.00000 0.00007 -0.00002 0.00005 3.13832 D88 0.00106 -0.00000 -0.00012 -0.00000 -0.00012 0.00094 D89 -3.05534 -0.00000 -0.00125 -0.00034 -0.00160 -3.05694 D90 0.08716 -0.00000 -0.00122 -0.00037 -0.00159 0.08557 D91 0.09076 -0.00000 -0.00126 -0.00046 -0.00172 0.08904 D92 -3.04992 -0.00000 -0.00122 -0.00048 -0.00171 -3.05163 D93 -3.14155 0.00000 0.00000 -0.00001 -0.00000 -3.14155 D94 0.00182 0.00000 -0.00002 0.00001 -0.00001 0.00181 D95 -0.00016 0.00000 -0.00001 -0.00001 -0.00001 -0.00018 D96 -3.13997 0.00000 -0.00003 0.00001 -0.00002 -3.14000 D97 3.14110 0.00000 -0.00001 0.00002 0.00000 3.14110 D98 -0.00229 -0.00000 0.00001 0.00000 0.00001 -0.00228 D99 -0.00140 0.00000 -0.00001 0.00001 0.00000 -0.00140 D100 3.13839 0.00000 0.00002 -0.00001 0.00001 3.13840 D101 -3.13668 -0.00000 -0.00006 -0.00004 -0.00010 -3.13678 D102 0.01164 -0.00000 -0.00016 -0.00007 -0.00023 0.01142 D103 0.00401 -0.00000 -0.00010 -0.00002 -0.00011 0.00390 D104 -3.13085 -0.00000 -0.00019 -0.00004 -0.00024 -3.13109 D105 3.13744 0.00000 0.00005 0.00004 0.00008 3.13752 D106 -0.00213 0.00000 0.00005 0.00004 0.00009 -0.00205 D107 -0.00328 0.00000 0.00008 0.00001 0.00010 -0.00318 D108 3.14034 0.00000 0.00008 0.00001 0.00010 3.14044 D109 -0.00207 0.00000 0.00004 0.00002 0.00005 -0.00201 D110 -3.14044 -0.00000 -0.00000 -0.00001 -0.00001 -3.14045 D111 3.13290 0.00000 0.00013 0.00004 0.00018 3.13308 D112 -0.00547 0.00000 0.00009 0.00002 0.00011 -0.00536 D113 0.00060 -0.00000 -0.00001 -0.00001 -0.00002 0.00058 D114 -3.13996 -0.00000 -0.00003 -0.00000 -0.00003 -3.13999 D115 3.14014 -0.00000 -0.00001 -0.00001 -0.00002 3.14012 D116 -0.00042 -0.00000 -0.00003 -0.00000 -0.00003 -0.00045 D117 -0.00069 0.00000 0.00003 -0.00001 0.00003 -0.00066 D118 -3.14113 -0.00000 0.00001 -0.00001 -0.00001 -3.14113 D119 3.13771 0.00000 0.00008 0.00001 0.00009 3.13780 D120 -0.00273 0.00000 0.00005 0.00001 0.00006 -0.00267 D121 0.00141 -0.00000 -0.00005 0.00001 -0.00004 0.00137 D122 -3.14134 0.00000 -0.00002 0.00001 -0.00001 -3.14135 D123 -3.14121 -0.00000 -0.00003 0.00000 -0.00003 -3.14124 D124 -0.00077 0.00000 -0.00000 0.00001 0.00000 -0.00077 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.005847 0.000006 NO RMS Displacement 0.000889 0.000004 NO Predicted change in Energy=-1.469726D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753645 -1.797300 2.574024 2 9 0 -3.572637 -1.095806 1.759573 3 9 0 -7.054933 -1.117153 -1.392518 4 8 0 -0.881625 0.251811 -1.296404 5 7 0 -2.101191 2.061882 0.695068 6 7 0 1.546244 -1.029792 0.246368 7 7 0 -1.783583 2.763980 -0.428282 8 7 0 -3.430994 3.813200 0.715720 9 7 0 8.647420 1.037410 -1.643769 10 6 0 -1.568057 -0.225633 -0.156538 11 6 0 -0.895578 -1.586667 0.253846 12 6 0 -1.421461 0.808313 0.996225 13 6 0 -3.056800 -0.468077 -0.479489 14 6 0 -0.814552 -2.554530 -0.940964 15 6 0 0.474551 -1.415189 0.869933 16 6 0 -3.985594 -0.887835 0.477378 17 6 0 -3.548970 -0.280734 -1.777225 18 6 0 2.658482 -1.000808 1.070273 19 6 0 -5.327602 -1.112889 0.205714 20 6 0 -4.888367 -0.493624 -2.102390 21 6 0 -3.085011 2.704576 1.356211 22 6 0 2.416280 -1.384761 2.367920 23 6 0 -5.756637 -0.906266 -1.099994 24 6 0 3.951704 -0.572712 0.506267 25 6 0 -2.611863 3.799385 -0.368036 26 6 0 5.139558 -0.615319 1.258379 27 6 0 4.010604 -0.106105 -0.818959 28 6 0 6.346226 -0.202572 0.711258 29 6 0 5.213138 0.308506 -1.376344 30 6 0 6.392753 0.264416 -0.614311 31 6 0 7.636275 0.690793 -1.182872 32 1 0 -1.540998 -2.025802 1.019658 33 1 0 -0.359812 1.019547 1.139639 34 1 0 -1.841551 0.425769 1.925592 35 1 0 -0.159062 -2.148599 -1.712140 36 1 0 -1.805051 -2.721535 -1.371136 37 1 0 -0.415088 -3.518285 -0.613826 38 1 0 -1.052872 1.212449 -1.364431 39 1 0 -2.849911 0.033205 -2.542715 40 1 0 -6.007988 -1.436096 0.983814 41 1 0 -5.257834 -0.345349 -3.110447 42 1 0 -3.504758 2.338386 2.282436 43 1 0 3.104536 -1.444098 3.197864 44 1 0 -2.617072 4.566332 -1.129907 45 1 0 5.127761 -0.979486 2.280056 46 1 0 3.097739 -0.073013 -1.401397 47 1 0 7.255693 -0.241082 1.300740 48 1 0 5.246442 0.667967 -2.399083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457818 0.000000 3 F 8.784643 4.697076 0.000000 4 O 4.674738 4.289127 6.324005 0.000000 5 N 5.154983 3.642708 6.245306 2.954600 0.000000 6 N 2.575901 5.338267 8.756360 3.149158 4.802454 7 N 6.021349 4.783866 6.616652 2.806805 1.362253 8 N 7.241699 5.020760 6.471938 4.819898 2.199072 9 N 9.388133 12.863248 15.851472 9.567682 11.047730 10 C 3.913618 2.906377 5.694582 1.413660 2.498437 11 C 2.854388 3.110435 6.392856 2.404884 3.867828 12 C 3.742961 2.972529 6.414789 2.420178 1.457451 13 C 5.060659 2.381918 4.152107 2.432483 2.948469 14 C 3.922726 4.126476 6.419681 2.829556 5.063922 15 C 1.768567 4.156103 7.867696 3.051412 4.330710 16 C 5.261505 1.363015 3.601381 3.752295 3.507021 17 C 6.304430 3.629579 3.624827 2.762159 3.700831 18 C 2.554226 6.269849 10.021443 4.438758 5.672331 19 C 6.561926 2.344072 2.353304 4.887276 4.552841 20 C 7.443166 4.124140 2.363624 4.154428 4.703694 21 C 6.040301 3.852712 6.158036 4.231706 1.348358 22 C 1.725405 6.026667 10.193939 5.194402 5.923287 23 C 7.528354 3.603180 1.347448 5.014525 5.039289 24 C 4.000352 7.645921 11.182481 5.224034 6.604110 25 C 7.162767 5.423348 6.705429 4.054734 2.099974 26 C 4.729084 8.739818 12.489384 6.597990 7.740360 27 C 4.998025 8.070556 11.126423 4.928484 6.659315 28 C 6.106555 10.014024 13.596080 7.515251 8.745677 29 C 6.318774 9.433765 12.350642 6.095551 7.801570 30 C 6.798212 10.334144 13.540850 7.306298 8.780230 31 C 8.226510 11.725597 14.803521 8.529960 10.011233 32 H 2.780944 2.353704 6.086684 3.314579 4.138639 33 H 3.351399 3.896316 7.470071 2.606916 2.077620 34 H 3.478152 2.310717 6.369444 3.366448 2.063606 35 H 4.396322 4.981331 6.979906 2.541044 5.224430 36 H 4.792225 3.945718 5.489606 3.114335 5.219001 37 H 3.806588 4.633739 7.103474 3.859688 5.974480 38 H 5.275748 4.629974 6.438367 0.978150 2.462123 39 H 6.520536 4.506294 4.508713 2.339921 3.893501 40 H 6.955495 2.578475 2.616252 5.859011 5.251884 41 H 8.399955 5.207703 2.603176 4.774783 5.499191 42 H 5.943309 3.474431 6.168450 4.903337 2.136865 43 H 2.457767 6.839198 11.153176 6.242117 6.756884 44 H 8.097941 6.428220 7.215648 4.653449 3.141486 45 H 4.459611 8.716729 12.724968 7.100696 8.001241 46 H 4.926653 7.451963 10.206227 3.993979 5.998484 47 H 6.805857 10.871697 14.588186 8.555936 9.655141 48 H 7.141047 9.908656 12.470912 6.240376 8.093484 6 7 8 9 10 6 N 0.000000 7 N 5.092701 0.000000 8 N 6.960443 2.263530 0.000000 9 N 7.633652 10.642569 12.615874 0.000000 10 C 3.241586 3.009664 4.532498 10.400150 0.000000 11 C 2.504528 4.492436 5.983329 10.077477 1.572596 12 C 3.570461 2.446423 3.625776 10.411745 1.555440 13 C 4.693656 3.474175 4.460704 11.857943 1.542541 14 C 3.050892 5.430323 7.080844 10.145191 2.570381 15 C 1.298419 4.924427 6.527872 8.895490 2.577001 16 C 5.538479 4.359452 4.739633 12.953721 2.585506 17 C 5.533283 3.769154 4.794683 12.268140 2.560015 18 C 1.384462 6.012590 7.770592 6.883875 4.468735 19 C 6.874468 5.290759 5.303167 14.259931 3.879771 20 C 6.870834 4.801490 5.349244 13.629818 3.857800 21 C 6.051924 2.209448 1.326265 12.224127 3.629832 22 C 2.320334 6.532201 7.996198 7.796645 4.857099 23 C 7.426979 5.450418 5.565860 14.544774 4.347134 24 C 2.462257 6.700777 8.589780 5.409704 5.570237 25 C 6.402210 1.327306 1.358563 11.663081 4.163535 26 C 3.756043 7.886341 9.662330 4.843457 6.866291 27 C 2.839223 6.477856 8.549478 4.846443 5.619123 28 C 4.892877 8.728847 10.569791 3.518409 7.961751 29 C 4.227334 7.475445 9.559322 3.520953 6.910705 30 C 5.089636 8.551894 10.529428 2.596310 7.989005 31 C 6.487805 9.674773 11.654978 1.164038 9.306607 32 H 3.334828 5.009729 6.144787 10.967268 2.150530 33 H 2.937818 2.743820 4.173291 9.427509 2.165734 34 H 4.051618 3.318330 3.932532 11.096530 2.198724 35 H 2.827641 5.331116 7.221018 9.365333 2.846571 36 H 4.087724 5.565996 7.049923 11.111172 2.785847 37 H 3.283193 6.432266 8.038286 10.195303 3.518523 38 H 3.791797 1.953859 4.092237 9.705892 1.947434 39 H 5.313674 3.614556 5.024283 11.576060 2.721027 40 H 7.601008 6.122111 5.853877 15.093158 4.741161 41 H 7.617883 5.378880 5.938891 14.050596 4.728040 42 H 6.403345 3.239069 2.152932 12.836786 4.034054 43 H 3.363220 7.399362 8.747192 7.766779 5.879609 44 H 7.109426 2.106052 2.153141 11.815504 5.001080 45 H 4.118942 8.313562 9.933241 5.643783 7.165143 46 H 2.457171 5.729117 7.887280 5.664869 4.831420 47 H 5.859315 9.681344 11.444856 3.498798 8.943291 48 H 4.855127 7.595958 9.741272 3.503376 7.229449 11 12 13 14 15 11 C 0.000000 12 C 2.561954 0.000000 13 C 2.541634 2.545827 0.000000 14 C 1.539771 3.928072 3.097406 0.000000 15 C 1.512026 2.924854 3.897230 2.497846 0.000000 16 C 3.175930 3.117835 1.398016 3.852930 4.508336 17 C 3.587645 3.661194 1.400517 3.653289 4.948046 18 C 3.693390 4.463669 5.945588 4.303614 2.231906 19 C 4.457535 4.424235 2.458012 4.874507 5.847867 20 C 4.763292 4.828653 2.447263 4.710861 6.200393 21 C 4.942024 2.548098 3.665558 6.171726 5.466206 22 C 3.934271 4.628108 6.237200 4.770257 2.452591 23 C 5.091730 5.111522 2.804667 5.212127 6.554946 24 C 4.958626 5.569398 7.078262 5.360903 3.596194 25 C 5.686996 3.496395 4.292041 6.628032 6.184682 26 C 6.194795 6.718812 8.379866 6.636949 4.748997 27 C 5.235799 5.799860 7.084805 5.412190 4.131552 28 C 7.387061 7.838371 9.481839 7.716106 5.997682 29 C 6.600426 7.063767 8.354598 6.687271 5.520063 30 C 7.569675 7.996974 9.478860 7.745864 6.328441 31 C 8.946704 9.316913 10.778664 9.055779 7.742058 32 H 1.093560 2.836731 2.640380 2.156691 2.111327 33 H 2.804288 1.091919 3.479705 4.160496 2.587826 34 H 2.781996 1.089284 2.839050 4.260757 3.141316 35 H 2.173321 4.203834 3.569380 1.090486 2.757981 36 H 2.180740 4.267477 2.727633 1.092714 3.453333 37 H 2.171375 4.724880 4.037382 1.093350 2.723236 38 H 3.237068 2.423196 2.760981 3.798190 3.772252 39 H 3.776792 3.894272 2.133305 3.661238 4.979564 40 H 5.166455 5.106246 3.433340 5.650437 6.483573 41 H 5.647000 5.737023 3.432426 5.415707 7.060327 42 H 5.131183 2.887142 3.962970 6.447336 5.649725 43 H 4.968751 5.514093 7.241382 5.807083 3.512395 44 H 6.537408 4.480249 5.095260 7.347888 7.023965 45 H 6.383950 6.909180 8.652380 6.940232 4.881664 46 H 4.580127 5.191194 6.235731 4.655744 3.720415 47 H 8.327653 8.745682 10.467485 8.689427 6.895506 48 H 7.060157 7.483899 8.597631 7.017567 6.147922 16 17 18 19 20 16 C 0.000000 17 C 2.375383 0.000000 18 C 6.671434 6.867257 0.000000 19 C 1.387601 2.790709 8.033527 0.000000 20 C 2.761450 1.394646 8.202314 2.429766 0.000000 21 C 3.806417 4.352672 6.841005 4.574483 5.044056 22 C 6.693659 7.347470 1.374761 8.044673 8.610207 23 C 2.371716 2.392431 8.690985 1.389833 1.388872 24 C 7.943603 7.845999 1.474379 9.299873 9.217277 25 C 4.957004 4.417166 7.272353 5.642239 5.159494 26 C 9.162567 9.209634 2.517881 10.531720 10.576808 27 C 8.138228 7.622068 2.489563 9.448050 8.999391 28 C 10.357161 10.203605 3.790188 11.720175 11.585224 29 C 9.459608 8.791044 3.771804 10.753161 10.159280 30 C 10.499026 10.024341 4.287586 11.829460 11.404064 31 C 11.845520 11.243079 5.719843 13.162202 12.614080 32 H 2.750470 3.860022 4.323055 3.979232 4.826970 33 H 4.150059 4.513264 3.632733 5.486204 5.771330 34 H 2.901689 4.138270 4.797602 4.180669 5.133518 35 H 4.585397 3.870999 4.122839 5.609337 5.025691 36 H 3.396208 3.027156 5.370708 4.181216 3.873650 37 H 4.567111 4.653649 4.315173 5.530856 5.601305 38 H 4.050223 2.937771 4.959883 5.113303 4.262193 39 H 3.355451 1.083151 6.668228 3.873802 2.150985 40 H 2.155724 3.873624 8.677825 1.082971 3.415620 41 H 3.845175 2.168379 8.976419 3.404542 1.083821 42 H 3.727994 4.831417 7.113725 4.421180 5.400125 43 H 7.614487 8.388925 2.218583 8.953414 9.637562 44 H 5.848431 4.978102 7.979054 6.433071 5.630955 45 H 9.290387 9.603929 2.749794 10.659986 10.943707 46 H 7.373421 6.660566 2.676360 8.640053 8.027839 47 H 11.289939 11.234597 4.665259 12.660902 12.614407 48 H 9.794132 8.868259 4.638834 11.034800 10.205472 21 22 23 24 25 21 C 0.000000 22 C 6.928957 0.000000 23 C 5.119444 8.891117 0.000000 24 C 7.808866 2.546115 9.845975 0.000000 25 C 2.096546 7.722891 5.706883 7.934737 0.000000 26 C 8.869883 3.039633 11.152293 1.406586 9.067489 27 C 7.935934 3.785898 9.803990 1.406206 7.701509 28 C 9.890183 4.425672 12.257859 2.431617 9.870557 29 C 9.059100 4.970823 11.040290 2.431458 8.627489 30 C 9.983254 5.236967 12.215321 2.813396 9.676764 31 C 11.200368 6.645630 13.488053 4.245668 10.740188 32 H 4.987356 4.229515 4.849525 5.704806 6.083194 33 H 3.211376 3.872475 6.152270 4.639571 3.882308 34 H 2.657697 4.647881 5.124098 6.047582 4.151553 35 H 6.444321 4.884949 5.766365 4.929822 6.572774 36 H 6.206400 5.795441 4.357035 6.425131 6.646770 37 H 7.052201 4.632427 5.965831 5.385154 7.644247 38 H 3.709168 5.719350 5.165683 5.633125 3.180487 39 H 4.732137 7.338783 3.378329 7.478328 4.355457 40 H 5.082090 8.537370 2.164752 10.008444 6.385250 41 H 5.828742 9.486037 2.146009 9.896863 5.630346 42 H 1.080821 6.994843 5.199957 8.199274 3.155436 43 H 7.675525 1.079826 9.863125 2.953252 8.537386 44 H 3.141001 8.543122 6.309286 8.499156 1.081056 45 H 9.048505 2.743008 11.397378 2.166773 9.473742 46 H 7.317500 4.048804 8.898603 2.148985 6.975876 47 H 10.752216 5.085940 13.248650 3.414309 10.792536 48 H 9.362859 5.911669 11.190781 3.414189 8.699648 26 27 28 29 30 26 C 0.000000 27 C 2.418506 0.000000 28 C 1.387713 2.793922 0.000000 29 C 2.792961 1.388766 2.429644 0.000000 30 C 2.418966 2.419463 1.406192 1.405037 0.000000 31 C 3.728167 3.730010 2.459686 2.460725 1.432273 32 H 6.832004 6.155163 8.101085 7.537120 8.417800 33 H 5.738464 4.919729 6.829937 6.155772 7.017386 34 H 7.089776 6.485612 8.301151 7.790069 8.618637 35 H 6.265007 4.728178 7.209622 5.916981 7.067825 36 H 7.718684 6.400563 8.782075 7.644354 8.757435 37 H 6.541136 5.592119 7.646252 6.848555 7.788166 38 H 6.968936 5.260695 7.813925 6.330888 7.543128 39 H 8.871331 7.075126 9.757708 8.151624 9.444524 40 H 11.181093 10.266014 12.418634 11.598606 12.618404 41 H 11.281192 9.550502 12.218020 10.633715 11.930577 42 H 9.192240 8.489691 10.294025 9.669995 10.519184 43 H 2.930834 4.329670 4.270029 5.333029 5.316396 44 H 9.629057 8.115075 10.318578 8.916390 9.997463 45 H 1.084704 3.408039 2.132928 3.877561 3.394829 46 H 3.396694 1.083352 3.877211 2.149674 3.404479 47 H 2.149389 3.878395 1.084482 3.411870 2.160466 48 H 3.877535 2.150180 3.411976 1.084581 2.159235 31 32 33 34 35 31 C 0.000000 32 H 9.821067 0.000000 33 H 8.333040 3.268600 0.000000 34 H 9.978075 2.630826 1.779282 0.000000 35 H 8.313216 3.063910 4.267329 4.763532 0.000000 36 H 10.040820 2.503929 4.731638 4.557989 1.775899 37 H 9.103000 2.482629 4.865143 4.902958 1.774227 38 H 8.706685 4.050730 2.605362 3.473490 3.495203 39 H 10.594418 4.317785 4.553372 4.597463 3.562414 40 H 13.977986 4.505889 6.160872 4.659687 6.479642 41 H 13.078501 5.804873 6.626974 6.134109 5.586094 42 H 11.783274 4.949454 3.596666 2.559629 6.876290 43 H 6.654717 5.163714 4.723086 5.438645 5.937637 44 H 10.961466 7.016751 4.777630 5.204015 7.174337 45 H 4.590681 6.867002 5.950643 7.118406 6.727180 46 H 4.607544 5.585049 4.427777 5.976138 3.874451 47 H 2.679844 8.980311 7.720820 9.143029 8.227676 48 H 2.681603 8.063096 6.638995 8.306691 6.133874 36 37 38 39 40 36 H 0.000000 37 H 1.772095 0.000000 38 H 4.005252 4.832185 0.000000 39 H 3.170635 4.718268 2.451187 0.000000 40 H 4.986263 6.178065 6.089516 4.956682 0.000000 41 H 4.537970 6.304983 4.812173 2.502741 4.302956 42 H 6.468415 7.227377 4.536421 5.387464 4.711612 43 H 6.827272 5.587395 6.719808 8.401911 9.377642 44 H 7.336932 8.395004 3.708134 4.753891 7.210774 45 H 8.026818 6.748573 7.502473 9.376989 11.220233 46 H 5.572516 4.982983 4.345268 6.057098 9.511124 47 H 9.766710 8.558417 8.845798 10.815295 13.321176 48 H 7.891067 7.263936 6.406896 8.122468 11.938729 41 42 43 44 45 41 H 0.000000 42 H 6.273666 0.000000 43 H 10.532391 7.669939 0.000000 44 H 5.917835 4.170829 9.359042 0.000000 45 H 11.718371 9.248171 2.269729 10.117628 0.000000 46 H 8.532914 7.935895 4.799283 7.365887 4.300672 47 H 13.268677 11.108766 4.720002 11.246811 2.456093 48 H 10.576987 10.064314 6.354084 8.868084 4.962110 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307221 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693493 0.0623420 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2866164198 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000022 -0.000063 -0.000002 Rot= 1.000000 -0.000029 -0.000004 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2864 240. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1475. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1629 969. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496938 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000009740 0.000000642 -0.000021386 2 9 -0.000000293 -0.000001063 -0.000001137 3 9 -0.000001646 -0.000000573 0.000000841 4 8 0.000005010 0.000002461 -0.000007148 5 7 0.000000604 0.000002867 0.000020048 6 7 0.000009216 0.000000043 0.000005354 7 7 0.000001880 0.000002008 -0.000015287 8 7 0.000001829 -0.000015505 -0.000013435 9 7 -0.000011409 -0.000000291 0.000004284 10 6 -0.000008221 -0.000014079 0.000020565 11 6 -0.000002772 0.000008298 -0.000008052 12 6 -0.000001703 -0.000003802 -0.000008749 13 6 0.000001839 0.000007895 -0.000035424 14 6 0.000002564 -0.000005364 -0.000010393 15 6 0.000005450 -0.000006510 0.000027831 16 6 -0.000008077 -0.000005546 0.000020283 17 6 0.000005674 0.000002333 0.000009139 18 6 -0.000014087 0.000000328 -0.000008383 19 6 0.000003254 -0.000000389 0.000003773 20 6 -0.000013245 -0.000003623 0.000005938 21 6 0.000005691 -0.000005902 -0.000003232 22 6 0.000007278 -0.000002169 0.000006932 23 6 0.000010542 0.000005328 -0.000011517 24 6 0.000006857 0.000001097 -0.000001226 25 6 -0.000005167 0.000011001 0.000018550 26 6 0.000007605 0.000004411 -0.000006335 27 6 -0.000003517 0.000002387 -0.000010596 28 6 -0.000016005 -0.000004715 0.000004327 29 6 0.000002286 -0.000003363 0.000014309 30 6 -0.000000191 0.000005168 -0.000008317 31 6 0.000014444 0.000002165 -0.000004618 32 1 0.000005414 -0.000001755 0.000002808 33 1 -0.000000071 0.000000445 -0.000002266 34 1 -0.000004216 -0.000001694 0.000002564 35 1 -0.000001362 0.000003593 0.000002884 36 1 0.000000043 0.000000833 -0.000001159 37 1 -0.000001863 -0.000000010 -0.000000803 38 1 -0.000000472 0.000005381 0.000000697 39 1 0.000004733 0.000000179 0.000002005 40 1 -0.000000070 -0.000001685 -0.000000422 41 1 -0.000000793 0.000000940 0.000000334 42 1 -0.000001743 0.000006129 0.000005661 43 1 0.000003022 -0.000000715 -0.000002251 44 1 -0.000000687 0.000000884 0.000001248 45 1 -0.000000600 -0.000001599 0.000003162 46 1 0.000000090 0.000000416 0.000001426 47 1 0.000003542 0.000000386 0.000000824 48 1 -0.000000916 0.000002735 -0.000003649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035424 RMS 0.000007798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017956 RMS 0.000003724 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= -1.36D-08 DEPred=-1.47D-08 R= 9.23D-01 Trust test= 9.23D-01 RLast= 3.59D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00245 0.00325 0.00410 0.00634 Eigenvalues --- 0.00699 0.00954 0.01182 0.01441 0.01565 Eigenvalues --- 0.01608 0.01738 0.01845 0.01904 0.01995 Eigenvalues --- 0.02017 0.02082 0.02088 0.02109 0.02125 Eigenvalues --- 0.02128 0.02130 0.02141 0.02161 0.02167 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02243 Eigenvalues --- 0.02361 0.02433 0.02468 0.02828 0.02897 Eigenvalues --- 0.03768 0.04771 0.04980 0.05301 0.05509 Eigenvalues --- 0.05603 0.05625 0.05792 0.05874 0.06434 Eigenvalues --- 0.07119 0.08120 0.08283 0.09422 0.12879 Eigenvalues --- 0.14731 0.15942 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16068 0.16086 0.16175 0.16448 0.17093 Eigenvalues --- 0.17999 0.19081 0.20195 0.21938 0.22315 Eigenvalues --- 0.22648 0.23380 0.23617 0.23771 0.24172 Eigenvalues --- 0.24318 0.24718 0.24899 0.24974 0.25001 Eigenvalues --- 0.25230 0.25375 0.25760 0.25794 0.26288 Eigenvalues --- 0.26920 0.27318 0.28447 0.28733 0.30171 Eigenvalues --- 0.30950 0.32420 0.32559 0.33578 0.34422 Eigenvalues --- 0.34528 0.34593 0.34652 0.34823 0.35165 Eigenvalues --- 0.35292 0.35434 0.35438 0.35531 0.35578 Eigenvalues --- 0.35629 0.35642 0.35872 0.35936 0.36127 Eigenvalues --- 0.36194 0.40708 0.40818 0.41135 0.41927 Eigenvalues --- 0.42473 0.42840 0.43737 0.44862 0.45573 Eigenvalues --- 0.46106 0.46249 0.46783 0.46977 0.47076 Eigenvalues --- 0.47619 0.47647 0.48844 0.50045 0.51403 Eigenvalues --- 0.52270 0.53424 0.54496 0.59069 0.60715 Eigenvalues --- 0.61443 0.64672 1.26184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.71287487D-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: 1.31703 -0.31703 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028922 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34211 -0.00002 0.00003 -0.00004 -0.00001 3.34209 R2 3.26054 0.00001 -0.00001 0.00001 0.00001 3.26055 R3 2.57573 -0.00000 0.00001 -0.00000 0.00000 2.57573 R4 2.54631 0.00000 0.00000 0.00000 0.00000 2.54631 R5 2.67143 0.00001 -0.00001 0.00002 0.00001 2.67144 R6 1.84844 0.00000 -0.00000 0.00001 0.00000 1.84844 R7 2.57428 0.00002 -0.00001 0.00002 0.00001 2.57430 R8 2.75418 0.00000 -0.00000 0.00000 -0.00000 2.75418 R9 2.54803 -0.00000 0.00000 -0.00001 -0.00000 2.54802 R10 2.45366 -0.00000 -0.00001 0.00000 -0.00001 2.45365 R11 2.61625 -0.00001 0.00001 -0.00002 -0.00001 2.61624 R12 2.50824 0.00000 -0.00000 0.00001 0.00000 2.50825 R13 2.50628 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56731 -0.00001 0.00001 -0.00002 -0.00001 2.56730 R15 2.19971 -0.00001 -0.00000 -0.00000 -0.00000 2.19971 R16 2.97178 0.00000 0.00000 -0.00000 0.00000 2.97178 R17 2.93936 -0.00000 0.00000 -0.00001 -0.00001 2.93934 R18 2.91498 -0.00000 -0.00000 -0.00001 -0.00001 2.91497 R19 2.90975 0.00001 -0.00000 0.00001 0.00000 2.90975 R20 2.85732 0.00001 -0.00001 0.00001 0.00000 2.85732 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06343 R23 2.05845 0.00000 0.00000 0.00001 0.00001 2.05845 R24 2.64187 0.00002 -0.00001 0.00002 0.00001 2.64188 R25 2.64659 -0.00001 0.00001 -0.00002 -0.00001 2.64658 R26 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 0.00000 2.06613 R29 2.62219 -0.00000 0.00001 -0.00001 0.00000 2.62219 R30 2.63550 0.00001 -0.00001 0.00001 0.00000 2.63550 R31 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 R32 2.59792 0.00000 -0.00000 0.00001 0.00000 2.59793 R33 2.78617 0.00000 -0.00000 0.00001 0.00000 2.78617 R34 2.62640 0.00000 -0.00001 0.00001 -0.00000 2.62640 R35 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62459 -0.00001 0.00001 -0.00001 -0.00001 2.62458 R37 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65806 -0.00000 -0.00000 -0.00000 -0.00000 2.65806 R41 2.65734 0.00000 -0.00000 0.00000 -0.00000 2.65734 R42 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62240 -0.00001 0.00000 -0.00001 -0.00001 2.62239 R44 2.04979 0.00000 0.00000 0.00000 0.00001 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 0.00000 2.62439 R46 2.04724 -0.00000 0.00000 -0.00000 -0.00000 2.04724 R47 2.65732 0.00000 -0.00000 0.00000 0.00000 2.65732 R48 2.04937 0.00000 -0.00000 0.00001 0.00000 2.04938 R49 2.65514 -0.00000 -0.00000 -0.00000 -0.00000 2.65513 R50 2.04956 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Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001717 0.000006 NO RMS Displacement 0.000289 0.000004 NO Predicted change in Energy=-7.250072D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753674 -1.797710 2.573891 2 9 0 -3.572529 -1.095977 1.759599 3 9 0 -7.054988 -1.116906 -1.392319 4 8 0 -0.881665 0.251843 -1.296407 5 7 0 -2.101115 2.061857 0.695075 6 7 0 1.546251 -1.029814 0.246363 7 7 0 -1.783479 2.763936 -0.428288 8 7 0 -3.431088 3.813044 0.715515 9 7 0 8.647372 1.037586 -1.643709 10 6 0 -1.568045 -0.225650 -0.156525 11 6 0 -0.895565 -1.586712 0.253768 12 6 0 -1.421410 0.808277 0.996241 13 6 0 -3.056797 -0.468041 -0.479439 14 6 0 -0.814550 -2.554475 -0.941126 15 6 0 0.474567 -1.415305 0.869876 16 6 0 -3.985550 -0.887865 0.477446 17 6 0 -3.549022 -0.280547 -1.777126 18 6 0 2.658489 -1.000920 1.070264 19 6 0 -5.327578 -1.112856 0.205826 20 6 0 -4.888445 -0.493365 -2.102240 21 6 0 -3.085034 2.704506 1.356111 22 6 0 2.416305 -1.385110 2.367846 23 6 0 -5.756669 -0.906085 -1.099839 24 6 0 3.951697 -0.572734 0.506290 25 6 0 -2.611815 3.799303 -0.368128 26 6 0 5.139463 -0.614837 1.258569 27 6 0 4.010673 -0.106562 -0.819085 28 6 0 6.346117 -0.202057 0.711456 29 6 0 5.213203 0.308086 -1.376455 30 6 0 6.392734 0.264479 -0.614269 31 6 0 7.636251 0.690891 -1.182824 32 1 0 -1.540970 -2.025914 1.019556 33 1 0 -0.359755 1.019497 1.139625 34 1 0 -1.841498 0.425743 1.925617 35 1 0 -0.159008 -2.148496 -1.712231 36 1 0 -1.805041 -2.721379 -1.371355 37 1 0 -0.415155 -3.518285 -0.614066 38 1 0 -1.052825 1.212504 -1.364341 39 1 0 -2.849978 0.033446 -2.542611 40 1 0 -6.007929 -1.436127 0.983929 41 1 0 -5.257965 -0.344977 -3.110260 42 1 0 -3.504835 2.338344 2.282323 43 1 0 3.104583 -1.444634 3.197758 44 1 0 -2.617033 4.566223 -1.130028 45 1 0 5.127605 -0.978603 2.280392 46 1 0 3.097873 -0.073835 -1.401644 47 1 0 7.255516 -0.240174 1.301074 48 1 0 5.246564 0.667203 -2.399315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457750 0.000000 3 F 8.784618 4.697079 0.000000 4 O 4.674848 4.289118 6.323969 0.000000 5 N 5.155195 3.642826 6.245207 2.954523 0.000000 6 N 2.575894 5.338180 8.756379 3.149216 4.802401 7 N 6.021532 4.783981 6.616578 2.806691 1.362260 8 N 7.241986 5.020817 6.471478 4.819703 2.199069 9 N 9.388158 12.863147 15.851471 9.567683 11.047579 10 C 3.913684 2.906365 5.694565 1.413664 2.498414 11 C 2.854380 3.110383 6.392872 2.404895 3.867837 12 C 3.743146 2.972576 6.414729 2.420160 1.457451 13 C 5.060685 2.381926 4.152096 2.432461 2.948423 14 C 3.922674 4.126449 6.419754 2.829514 5.063884 15 C 1.768559 4.156027 7.867704 3.051480 4.330745 16 C 5.261477 1.363016 3.601379 3.752277 3.507038 17 C 6.304469 3.629587 3.624827 2.762123 3.700685 18 C 2.554230 6.269752 10.021447 4.438832 5.672318 19 C 6.561889 2.344076 2.353302 4.887253 4.552827 20 C 7.443187 4.124145 2.363620 4.154393 4.703545 21 C 6.040581 3.852807 6.157727 4.231576 1.348355 22 C 1.725409 6.026583 10.193928 5.194514 5.923414 23 C 7.528337 3.603181 1.347450 5.014489 5.039194 24 C 4.000361 7.645818 11.182484 5.224082 6.604032 25 C 7.162999 5.423463 6.705212 4.054577 2.099984 26 C 4.729102 8.739641 12.489352 6.597955 7.740038 27 C 4.998031 8.070533 11.126466 4.928617 6.659480 28 C 6.106570 10.013852 13.596045 7.515210 8.745359 29 C 6.318782 9.433732 12.350682 6.095653 7.801679 30 C 6.798234 10.334048 13.540857 7.306323 8.780115 31 C 8.226536 11.725506 14.803530 8.529980 10.011111 32 H 2.780904 2.353652 6.086693 3.314595 4.138710 33 H 3.351642 3.896346 7.470014 2.606901 2.077613 34 H 3.478350 2.310770 6.369376 3.366446 2.063615 35 H 4.396235 4.981317 6.980047 2.541017 5.224363 36 H 4.792198 3.945734 5.489691 3.114208 5.218921 37 H 3.806522 4.633667 7.103497 3.859674 5.974470 38 H 5.275841 4.630010 6.438393 0.978151 2.462013 39 H 6.520585 4.506293 4.508723 2.339867 3.893309 40 H 6.955430 2.578477 2.616255 5.858989 5.251907 41 H 8.399989 5.207707 2.603168 4.774752 5.499011 42 H 5.943640 3.474533 6.168090 4.903246 2.136875 43 H 2.457772 6.839129 11.153165 6.242253 6.757085 44 H 8.098168 6.428329 7.215414 4.653284 3.141499 45 H 4.459636 8.716497 12.724917 7.100621 8.000751 46 H 4.926651 7.452013 10.206306 3.994229 5.998907 47 H 6.805875 10.871485 14.588130 8.555858 9.654694 48 H 7.141053 9.908671 12.470977 6.240523 8.093744 6 7 8 9 10 6 N 0.000000 7 N 5.092622 0.000000 8 N 6.960408 2.263521 0.000000 9 N 7.633638 10.642376 12.615795 0.000000 10 C 3.241579 3.009633 4.532376 10.400106 0.000000 11 C 2.504527 4.492409 5.983265 10.077450 1.572597 12 C 3.570421 2.446422 3.625774 10.411641 1.555434 13 C 4.693659 3.474138 4.460460 11.857909 1.542534 14 C 3.050919 5.430224 7.080680 10.145171 2.570366 15 C 1.298414 4.924435 6.527910 8.895478 2.577022 16 C 5.538444 4.359486 4.739478 12.953662 2.585494 17 C 5.533328 3.769004 4.794232 12.268142 2.560007 18 C 1.384456 6.012560 7.770653 6.883885 4.468740 19 C 6.874450 5.290771 5.302919 14.259887 3.879758 20 C 6.870882 4.801348 5.348719 13.629835 3.857789 21 C 6.051899 2.209447 1.326263 12.224028 3.629757 22 C 2.320327 6.532315 7.996438 7.796679 4.857143 23 C 7.426992 5.450347 5.565431 14.544760 4.347115 24 C 2.462245 6.700675 8.589781 5.409712 5.570219 25 C 6.402147 1.327307 1.358557 11.662910 4.163470 26 C 3.756053 7.885982 9.662059 4.843464 6.866193 27 C 2.839181 6.478015 8.549744 4.846447 5.619187 28 C 4.892874 8.728486 10.569522 3.518421 7.961653 29 C 4.227298 7.475545 9.559541 3.520953 6.910747 30 C 5.089625 8.551745 10.529393 2.596311 7.988977 31 C 6.487796 9.674614 11.654936 1.164035 9.306578 32 H 3.334813 5.009763 6.144788 10.967238 2.150547 33 H 2.937763 2.743795 4.173352 9.427385 2.165724 34 H 4.051590 3.318341 3.932551 11.096433 2.198728 35 H 2.827622 5.330985 7.220832 9.365262 2.846567 36 H 4.087733 5.565836 7.049663 11.111117 2.785793 37 H 3.283282 6.432195 8.038161 10.195368 3.518514 38 H 3.791774 1.953713 4.092035 9.705795 1.947449 39 H 5.313730 3.614327 5.023787 11.576069 2.721009 40 H 7.600969 6.122162 5.853713 15.093097 4.741146 41 H 7.617957 5.378696 5.938280 14.050645 4.728033 42 H 6.403366 3.239076 2.152921 12.836738 4.034006 43 H 3.363214 7.399556 8.747555 7.766835 5.879676 44 H 7.109361 2.106059 2.153135 11.815327 5.001012 45 H 4.118979 8.313040 9.932771 5.643787 7.165000 46 H 2.457103 5.729570 7.887809 5.664873 4.831579 47 H 5.859322 9.680847 11.444429 3.498810 8.943155 48 H 4.855079 7.596232 9.741670 3.503373 7.229535 11 12 13 14 15 11 C 0.000000 12 C 2.561982 0.000000 13 C 2.541642 2.545803 0.000000 14 C 1.539773 3.928075 3.097424 0.000000 15 C 1.512029 2.924895 3.897241 2.497851 0.000000 16 C 3.175913 3.117829 1.398020 3.852943 4.508307 17 C 3.587678 3.661125 1.400511 3.653352 4.948087 18 C 3.693388 4.463658 5.945589 4.303629 2.231902 19 C 4.457530 4.424213 2.458011 4.874544 5.847847 20 C 4.763325 4.828580 2.447255 4.710942 6.200431 21 C 4.942012 2.548104 3.665392 6.171651 5.466262 22 C 3.934267 4.628208 6.237219 4.770235 2.452585 23 C 5.091742 5.111464 2.804654 5.212189 6.554951 24 C 4.958615 5.569337 7.078249 5.360916 3.596186 25 C 5.686953 3.496399 4.291926 6.627895 6.184703 26 C 6.194815 6.718565 8.379791 6.637102 4.749009 27 C 5.235746 5.799988 7.084855 5.412020 4.131519 28 C 7.387064 7.838135 9.481761 7.716221 5.997681 29 C 6.600374 7.063849 8.354634 6.687120 5.520032 30 C 7.569657 7.996893 9.478840 7.745856 6.328433 31 C 8.946684 9.316830 10.778643 9.055764 7.742051 32 H 1.093562 2.836807 2.640395 2.156696 2.111311 33 H 2.804312 1.091918 3.479681 4.160486 2.587880 34 H 2.782057 1.089287 2.839031 4.260814 3.141369 35 H 2.173308 4.203806 3.569438 1.090485 2.757945 36 H 2.180743 4.267453 2.727625 1.092715 3.453340 37 H 2.171382 4.724910 4.037373 1.093350 2.723272 38 H 3.237070 2.423139 2.761012 3.798160 3.772272 39 H 3.776821 3.894180 2.133293 3.661292 4.979613 40 H 5.166437 5.106237 3.433339 5.650462 6.483532 41 H 5.647045 5.736941 3.432419 5.415806 7.060382 42 H 5.131218 2.887174 3.962810 6.447320 5.649826 43 H 4.968747 5.514245 7.241417 5.807040 3.512390 44 H 6.537351 4.480255 5.095142 7.347718 7.023979 45 H 6.384010 6.908804 8.652270 6.940516 4.881704 46 H 4.580037 5.191521 6.235850 4.655396 3.720361 47 H 8.327673 8.745354 10.467376 8.689615 6.895516 48 H 7.060080 7.484088 8.597704 7.017309 6.147878 16 17 18 19 20 16 C 0.000000 17 C 2.375392 0.000000 18 C 6.671391 6.867296 0.000000 19 C 1.387602 2.790716 8.033495 0.000000 20 C 2.761454 1.394648 8.202353 2.429768 0.000000 21 C 3.806325 4.352356 6.841048 4.574321 5.043696 22 C 6.693625 7.347516 1.374763 8.044637 8.610241 23 C 2.371713 2.392430 8.690985 1.389833 1.388869 24 C 7.943552 7.846027 1.474380 9.299836 9.217311 25 C 4.956983 4.416878 7.272359 5.642171 5.159185 26 C 9.162453 9.209612 2.517886 10.531630 10.576801 27 C 8.138243 7.622146 2.489561 9.448069 8.999467 28 C 10.357048 10.203577 3.790189 11.720084 11.585212 29 C 9.459614 8.791110 3.771802 10.753174 10.159349 30 C 10.498976 10.024361 4.287595 11.829426 11.404095 31 C 11.845472 11.243097 5.719855 13.162169 12.614111 32 H 2.750456 3.860053 4.323036 3.979225 4.826998 33 H 4.150048 4.513201 3.632725 5.486181 5.771263 34 H 2.901676 4.138211 4.797590 4.180636 5.133447 35 H 4.585444 3.871129 4.122801 5.609421 5.025847 36 H 3.396241 3.027173 5.370715 4.181281 3.873708 37 H 4.567080 4.653684 4.315250 5.530841 5.601350 38 H 4.050260 2.937788 4.959878 5.113339 4.262214 39 H 3.355455 1.083153 6.668282 3.873811 2.151000 40 H 2.155722 3.873630 8.677768 1.082971 3.415624 41 H 3.845178 2.168382 8.976484 3.404542 1.083821 42 H 3.727880 4.831115 7.113813 4.420974 5.399754 43 H 7.614464 8.388983 2.218584 8.953383 9.637603 44 H 5.848408 4.977803 7.979065 6.433000 5.630625 45 H 9.290233 9.603884 2.749808 10.659864 10.943682 46 H 7.373500 6.660701 2.676354 8.640124 8.027959 47 H 11.289793 11.234544 4.665262 12.660782 12.614374 48 H 9.794177 8.868353 4.638830 11.034846 10.205566 21 22 23 24 25 21 C 0.000000 22 C 6.929163 0.000000 23 C 5.119150 8.891109 0.000000 24 C 7.808846 2.546129 9.845971 0.000000 25 C 2.096548 7.723062 5.706679 7.934671 0.000000 26 C 8.869605 3.039638 11.152246 1.406586 9.067143 27 C 7.936160 3.785924 9.804032 1.406205 7.701720 28 C 9.889909 4.425683 12.257809 2.431614 9.870205 29 C 9.059275 4.970848 11.040327 2.431454 8.627643 30 C 9.983196 5.236997 12.215318 2.813404 9.676646 31 C 11.200302 6.645665 13.488051 4.245679 10.740056 32 H 4.987411 4.229485 4.849533 5.704784 6.083217 33 H 3.211427 3.872618 6.152215 4.639496 3.882321 34 H 2.657721 4.647972 5.124033 6.047524 4.151574 35 H 6.444220 4.884877 5.766491 4.929782 6.572609 36 H 6.206261 5.795430 4.357106 6.425127 6.646551 37 H 7.052161 4.632429 5.965847 5.385245 7.644141 38 H 3.709017 5.719413 5.165707 5.633078 3.180318 39 H 4.731791 7.338844 3.378337 7.478371 4.355086 40 H 5.081996 8.537304 2.164755 10.008383 6.385247 41 H 5.828331 9.486092 2.146005 9.896927 5.629960 42 H 1.080823 6.995093 5.199625 8.199301 3.155436 43 H 7.675831 1.079825 9.863121 2.953271 8.537659 44 H 3.141003 8.543300 6.309071 8.499095 1.081057 45 H 9.048039 2.742999 11.397308 2.166778 9.473208 46 H 7.317973 4.048831 8.898688 2.148983 6.976382 47 H 10.751797 5.085945 13.248576 3.414308 10.792026 48 H 9.363191 5.911698 11.190845 3.414186 8.699994 26 27 28 29 30 26 C 0.000000 27 C 2.418502 0.000000 28 C 1.387709 2.793917 0.000000 29 C 2.792951 1.388766 2.429632 0.000000 30 C 2.418968 2.419470 1.406192 1.405034 0.000000 31 C 3.728173 3.730020 2.459694 2.460730 1.432276 32 H 6.832016 6.155100 8.101082 7.537060 8.417775 33 H 5.738169 4.919877 6.829659 6.155860 7.017286 34 H 7.089539 6.485726 8.300926 7.790142 8.618561 35 H 6.265105 4.727943 7.209683 5.916772 7.067764 36 H 7.718818 6.400376 8.782168 7.644177 8.757399 37 H 6.541449 5.591945 7.646515 6.848414 7.788238 38 H 6.968734 5.260822 7.813723 6.330973 7.543057 39 H 8.871325 7.075216 9.757694 8.151702 9.444554 40 H 11.180979 10.266012 12.418520 11.598599 12.618349 41 H 11.281223 9.550601 12.218047 10.633810 11.930641 42 H 9.192020 8.489945 10.293810 9.670201 10.519175 43 H 2.930828 4.329718 4.270040 5.333078 5.316442 44 H 9.628707 8.115300 10.318218 8.916560 9.997345 45 H 1.084706 3.408041 2.132922 3.877553 3.394829 46 H 3.396690 1.083351 3.877205 2.149678 3.404486 47 H 2.149386 3.878392 1.084485 3.411860 2.160464 48 H 3.877526 2.150178 3.411968 1.084584 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821043 0.000000 33 H 8.332938 3.268672 0.000000 34 H 9.977997 2.630947 1.779295 0.000000 35 H 8.313149 3.063904 4.267266 4.763550 0.000000 36 H 10.040773 2.503969 4.731599 4.558040 1.775899 37 H 9.103065 2.482610 4.865179 4.903039 1.774232 38 H 8.706610 4.050753 2.605273 3.473446 3.495176 39 H 10.594445 4.317812 4.553281 4.597389 3.562545 40 H 13.977935 4.505867 6.160861 4.659666 6.479709 41 H 13.078564 5.804910 6.626898 6.134029 5.586281 42 H 11.783257 4.949555 3.596755 2.559682 6.876246 43 H 6.654771 5.163682 4.723292 5.438784 5.937544 44 H 10.961332 7.016757 4.777645 5.204036 7.174141 45 H 4.590683 6.867056 5.950199 7.118037 6.727403 46 H 4.607554 5.584952 4.428162 5.976423 3.874010 47 H 2.679848 8.980328 7.720439 9.142711 8.227810 48 H 2.681607 8.063013 6.639203 8.306862 6.133551 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.005161 4.832173 0.000000 39 H 3.170614 4.718309 2.451175 0.000000 40 H 4.986332 6.178033 6.089555 4.956690 0.000000 41 H 4.538035 6.305051 4.812191 2.502764 4.302957 42 H 6.468343 7.227399 4.536302 5.387149 4.711468 43 H 6.827245 5.587359 6.719908 8.401985 9.377579 44 H 7.336669 8.394864 3.707975 4.753495 7.210769 45 H 8.027086 6.749079 7.502182 9.376963 11.220083 46 H 5.572161 4.982558 4.345613 6.057248 9.511174 47 H 9.766880 8.558795 8.845520 10.815257 13.321031 48 H 7.890774 7.263641 6.407091 8.122572 11.938758 41 42 43 44 45 41 H 0.000000 42 H 6.273247 0.000000 43 H 10.532452 7.670290 0.000000 44 H 5.917408 4.170825 9.359328 0.000000 45 H 11.718390 9.247765 2.269662 10.117088 0.000000 46 H 8.533049 7.936371 4.799336 7.366415 4.300674 47 H 13.268687 11.108410 4.719998 11.246285 2.456083 48 H 10.577101 10.064663 6.354145 8.868461 4.962105 46 47 48 46 H 0.000000 47 H 4.961688 0.000000 48 H 2.482208 4.307215 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693540 0.0623428 0.0590651 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.2931777018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000004 -0.000038 0.000009 Rot= 1.000000 -0.000010 -0.000002 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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2410 727. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496939 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006952 0.000002922 -0.000018998 2 9 -0.000000357 0.000000078 -0.000002896 3 9 -0.000001295 -0.000000485 0.000000951 4 8 0.000010423 -0.000003971 -0.000006291 5 7 0.000000357 0.000005893 0.000015933 6 7 0.000008625 0.000005711 0.000001910 7 7 0.000007200 0.000007162 -0.000007606 8 7 0.000010746 -0.000002330 -0.000001475 9 7 -0.000005653 -0.000000512 0.000001669 10 6 -0.000006605 -0.000010318 0.000013511 11 6 -0.000003161 0.000007527 -0.000005659 12 6 0.000000811 -0.000003488 -0.000004004 13 6 -0.000000124 0.000004560 -0.000026415 14 6 0.000002446 -0.000004795 -0.000009110 15 6 0.000000154 -0.000009510 0.000024484 16 6 -0.000008915 -0.000006272 0.000016616 17 6 0.000004171 0.000001681 0.000006901 18 6 -0.000011575 -0.000003532 -0.000006890 19 6 0.000006056 -0.000000035 0.000005632 20 6 -0.000010916 -0.000002944 0.000004700 21 6 -0.000003298 -0.000010607 -0.000006738 22 6 0.000007352 -0.000001174 0.000006088 23 6 0.000007069 0.000004495 -0.000011481 24 6 0.000005905 0.000000391 -0.000000186 25 6 -0.000015139 -0.000000765 0.000009385 26 6 0.000006026 0.000002829 -0.000002874 27 6 -0.000002242 0.000003161 -0.000009326 28 6 -0.000009564 -0.000003791 0.000004970 29 6 0.000001474 -0.000001759 0.000008534 30 6 0.000000196 0.000003057 -0.000007681 31 6 0.000005560 0.000003439 -0.000000593 32 1 0.000003537 -0.000000151 0.000000595 33 1 0.000000570 -0.000000586 -0.000000087 34 1 -0.000003005 -0.000000755 0.000000987 35 1 -0.000001112 0.000002638 0.000001426 36 1 0.000000522 0.000000784 -0.000000758 37 1 -0.000001530 0.000000543 -0.000000803 38 1 -0.000001796 0.000005551 0.000000299 39 1 0.000002492 -0.000000031 0.000001985 40 1 -0.000000800 -0.000001587 -0.000000851 41 1 -0.000000838 0.000000951 0.000000036 42 1 -0.000000808 0.000004290 0.000004009 43 1 0.000002106 -0.000000661 -0.000001793 44 1 0.000000479 0.000000126 0.000001626 45 1 -0.000000509 -0.000000911 0.000001315 46 1 0.000000755 0.000000711 0.000001141 47 1 0.000002108 0.000000188 0.000000351 48 1 -0.000000943 0.000002284 -0.000002539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026415 RMS 0.000006245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015855 RMS 0.000002901 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= -9.40D-09 DEPred=-7.25D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.29D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00242 0.00305 0.00416 0.00634 Eigenvalues --- 0.00714 0.00954 0.01198 0.01428 0.01483 Eigenvalues --- 0.01609 0.01742 0.01898 0.01909 0.01994 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02125 Eigenvalues --- 0.02128 0.02130 0.02142 0.02161 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02244 Eigenvalues --- 0.02385 0.02416 0.02450 0.02834 0.02929 Eigenvalues --- 0.03771 0.04811 0.04937 0.05299 0.05523 Eigenvalues --- 0.05628 0.05758 0.05814 0.06413 0.06963 Eigenvalues --- 0.07508 0.08132 0.08174 0.09424 0.12877 Eigenvalues --- 0.14617 0.15884 0.15972 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16034 0.16095 0.16165 0.16324 0.17139 Eigenvalues --- 0.17986 0.19141 0.19801 0.21933 0.22362 Eigenvalues --- 0.22678 0.23129 0.23568 0.23876 0.24020 Eigenvalues --- 0.24382 0.24673 0.24796 0.25001 0.25022 Eigenvalues --- 0.25033 0.25419 0.25769 0.26008 0.26344 Eigenvalues --- 0.26515 0.27428 0.27759 0.28637 0.30383 Eigenvalues --- 0.31390 0.31665 0.32789 0.34128 0.34424 Eigenvalues --- 0.34533 0.34627 0.34734 0.34801 0.35111 Eigenvalues --- 0.35350 0.35434 0.35453 0.35473 0.35532 Eigenvalues --- 0.35630 0.35648 0.35799 0.35897 0.36075 Eigenvalues --- 0.36364 0.40688 0.41122 0.41573 0.41985 Eigenvalues --- 0.42403 0.42490 0.43791 0.44745 0.45526 Eigenvalues --- 0.45852 0.46151 0.46638 0.46986 0.47098 Eigenvalues --- 0.47554 0.47827 0.48581 0.50526 0.50970 Eigenvalues --- 0.51871 0.53575 0.54441 0.57141 0.59992 Eigenvalues --- 0.61482 0.66190 1.25438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.76588808D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.42144 -1.42144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047790 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34209 -0.00002 -0.00002 -0.00002 -0.00004 3.34205 R2 3.26055 0.00001 0.00001 0.00000 0.00001 3.26056 R3 2.57573 -0.00000 0.00000 -0.00001 -0.00000 2.57572 R4 2.54631 0.00000 0.00000 0.00000 0.00001 2.54632 R5 2.67144 0.00001 0.00001 0.00001 0.00002 2.67146 R6 1.84844 0.00001 0.00000 0.00000 0.00001 1.84844 R7 2.57430 0.00001 0.00002 0.00001 0.00003 2.57433 R8 2.75418 0.00000 -0.00000 0.00001 0.00001 2.75419 R9 2.54802 -0.00000 -0.00001 -0.00000 -0.00001 2.54801 R10 2.45365 0.00000 -0.00001 0.00001 -0.00000 2.45365 R11 2.61624 -0.00001 -0.00001 -0.00000 -0.00001 2.61623 R12 2.50825 0.00000 0.00000 -0.00000 0.00000 2.50825 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56730 -0.00001 -0.00002 -0.00000 -0.00002 2.56728 R15 2.19971 -0.00001 -0.00001 0.00000 -0.00001 2.19970 R16 2.97178 -0.00000 0.00000 -0.00002 -0.00002 2.97176 R17 2.93934 0.00000 -0.00002 0.00002 -0.00000 2.93934 R18 2.91497 0.00000 -0.00002 0.00002 0.00000 2.91497 R19 2.90975 0.00001 0.00001 0.00001 0.00001 2.90976 R20 2.85732 0.00000 0.00001 0.00000 0.00001 2.85733 R21 2.06653 -0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06343 0.00000 -0.00000 0.00000 0.00000 2.06343 R23 2.05845 0.00000 0.00001 -0.00000 0.00001 2.05846 R24 2.64188 0.00001 0.00001 0.00001 0.00002 2.64190 R25 2.64658 -0.00001 -0.00002 -0.00000 -0.00002 2.64656 R26 2.06072 -0.00000 -0.00000 -0.00000 -0.00001 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 0.00000 2.06613 R29 2.62219 -0.00001 0.00000 -0.00000 -0.00000 2.62218 R30 2.63550 0.00001 0.00000 0.00001 0.00001 2.63551 R31 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 R32 2.59793 0.00000 0.00001 0.00000 0.00001 2.59793 R33 2.78617 0.00000 0.00000 0.00001 0.00001 2.78618 R34 2.62640 0.00001 -0.00000 0.00000 0.00000 2.62641 R35 2.04652 0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62458 -0.00001 -0.00001 -0.00001 -0.00001 2.62457 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65806 -0.00000 -0.00000 0.00000 -0.00000 2.65806 R41 2.65734 0.00000 -0.00000 0.00000 -0.00000 2.65734 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04291 R43 2.62239 -0.00001 -0.00001 -0.00000 -0.00001 2.62238 R44 2.04980 0.00000 0.00001 -0.00000 0.00001 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04724 R47 2.65732 0.00000 0.00000 0.00000 0.00000 2.65732 R48 2.04938 0.00000 0.00001 -0.00000 0.00001 2.04938 R49 2.65513 -0.00000 -0.00001 -0.00000 -0.00001 2.65512 R50 2.04957 0.00000 0.00001 -0.00000 0.00001 2.04957 R51 2.70661 -0.00000 0.00001 -0.00000 0.00001 2.70662 A1 1.55610 0.00000 -0.00000 0.00001 0.00001 1.55611 A2 1.87840 -0.00000 0.00002 -0.00001 0.00001 1.87840 A3 2.10012 0.00000 -0.00001 0.00001 -0.00000 2.10011 A4 1.90582 -0.00000 -0.00001 0.00000 -0.00001 1.90581 A5 2.27701 -0.00000 0.00002 -0.00002 0.00000 2.27701 A6 1.96439 0.00000 0.00001 0.00000 0.00001 1.96440 A7 1.79172 -0.00000 0.00000 -0.00000 0.00000 1.79172 A8 1.79206 0.00000 0.00001 0.00001 0.00002 1.79208 A9 1.87034 -0.00000 0.00001 -0.00003 -0.00002 1.87032 A10 1.90424 0.00000 -0.00003 0.00002 -0.00001 1.90423 A11 1.93145 0.00000 -0.00003 0.00004 0.00001 1.93146 A12 1.91945 0.00000 0.00005 -0.00004 0.00001 1.91946 A13 1.90851 0.00000 0.00002 -0.00000 0.00001 1.90852 A14 1.92899 -0.00000 -0.00002 0.00002 -0.00001 1.92899 A15 1.94336 -0.00000 -0.00003 0.00001 -0.00002 1.94334 A16 1.97761 0.00000 0.00003 -0.00002 0.00001 1.97763 A17 1.85243 0.00000 0.00003 -0.00001 0.00002 1.85245 A18 1.91748 0.00000 0.00000 0.00001 0.00001 1.91748 A19 1.89869 0.00000 0.00001 0.00000 0.00001 1.89870 A20 1.87024 -0.00000 -0.00004 0.00001 -0.00003 1.87021 A21 1.95479 0.00001 -0.00003 0.00005 0.00002 1.95481 A22 1.89040 -0.00000 -0.00001 0.00001 -0.00001 1.89040 A23 1.87392 -0.00000 0.00001 -0.00002 -0.00001 1.87391 A24 1.89395 -0.00000 -0.00001 0.00000 -0.00000 1.89395 A25 1.94178 -0.00000 0.00001 -0.00002 -0.00001 1.94177 A26 1.90801 0.00000 0.00002 -0.00001 0.00001 1.90802 A27 2.14728 -0.00001 -0.00002 -0.00001 -0.00004 2.14724 A28 2.10847 0.00001 0.00000 0.00002 0.00002 2.10849 A29 2.02742 0.00000 0.00002 -0.00000 0.00001 2.02743 A30 1.92451 -0.00000 -0.00003 -0.00000 -0.00003 1.92448 A31 1.93248 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00001 -0.00000 0.00001 1.91892 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89664 0.00000 0.00001 0.00001 0.00002 1.89666 A35 1.89047 -0.00000 0.00000 -0.00000 0.00000 1.89047 A36 1.97863 0.00000 0.00001 -0.00000 0.00000 1.97863 A37 2.10725 0.00000 -0.00001 0.00001 0.00000 2.10726 A38 2.19679 -0.00000 0.00000 -0.00000 -0.00000 2.19679 A39 2.08105 0.00000 0.00001 -0.00001 0.00000 2.08105 A40 2.04030 0.00000 0.00001 0.00000 0.00001 2.04031 A41 2.16184 -0.00000 -0.00001 0.00000 -0.00001 2.16183 A42 2.13307 -0.00000 -0.00001 0.00000 -0.00001 2.13307 A43 2.05648 -0.00000 -0.00002 -0.00000 -0.00002 2.05646 A44 2.09360 0.00000 0.00003 -0.00000 0.00003 2.09363 A45 1.99801 0.00000 -0.00001 0.00000 -0.00001 1.99801 A46 2.07496 0.00000 -0.00002 0.00001 -0.00001 2.07495 A47 2.21020 -0.00000 0.00002 -0.00001 0.00002 2.21022 A48 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 A49 2.11221 0.00000 -0.00001 0.00001 0.00000 2.11222 A50 2.12402 -0.00000 0.00001 -0.00001 0.00000 2.12402 A51 2.06857 -0.00000 -0.00000 -0.00000 -0.00000 2.06857 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09302 A54 1.93048 -0.00000 0.00000 -0.00001 -0.00001 1.93047 A55 2.14371 0.00001 0.00003 0.00001 0.00003 2.14375 A56 2.20898 -0.00000 -0.00003 -0.00000 -0.00003 2.20895 A57 1.92762 -0.00001 -0.00000 -0.00001 -0.00001 1.92760 A58 2.10510 0.00000 0.00000 0.00001 0.00001 2.10511 A59 2.25046 0.00000 -0.00000 0.00000 0.00000 2.25046 A60 2.06931 -0.00000 -0.00001 -0.00000 -0.00001 2.06930 A61 2.08538 0.00000 -0.00001 0.00000 -0.00000 2.08537 A62 2.12850 0.00000 0.00001 -0.00000 0.00001 2.12851 A63 2.12633 -0.00000 0.00001 -0.00000 0.00001 2.12634 A64 2.08701 0.00000 -0.00000 0.00000 -0.00000 2.08701 A65 2.06985 0.00000 -0.00000 -0.00000 -0.00001 2.06984 A66 2.00467 0.00000 -0.00001 -0.00000 -0.00001 2.00466 A67 2.12286 -0.00000 0.00001 -0.00001 0.00001 2.12287 A68 2.15564 0.00000 -0.00000 0.00001 0.00001 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00001 -0.00000 0.00001 2.09975 A71 2.07220 0.00000 -0.00001 0.00000 -0.00001 2.07219 A72 2.11013 -0.00000 -0.00001 -0.00000 -0.00001 2.11013 A73 2.07317 0.00000 -0.00000 -0.00000 -0.00000 2.07316 A74 2.09988 0.00000 0.00001 0.00000 0.00001 2.09989 A75 2.09348 0.00000 0.00001 -0.00000 0.00001 2.09349 A76 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A77 2.09028 -0.00000 -0.00001 -0.00000 -0.00001 2.09027 A78 2.09433 0.00000 0.00002 0.00000 0.00002 2.09435 A79 2.09902 -0.00000 -0.00001 -0.00000 -0.00001 2.09900 A80 2.08984 -0.00000 -0.00001 0.00000 -0.00001 2.08983 A81 2.08736 -0.00000 -0.00002 0.00000 -0.00002 2.08734 A82 2.09647 0.00000 0.00001 -0.00000 0.00001 2.09648 A83 2.09935 0.00000 0.00001 0.00000 0.00001 2.09936 A84 3.14054 0.00000 0.00002 -0.00001 0.00001 3.14055 A85 3.14113 0.00000 -0.00008 0.00007 -0.00001 3.14112 D1 0.00631 -0.00000 0.00004 -0.00007 -0.00004 0.00627 D2 3.11567 -0.00000 -0.00002 0.00004 0.00002 3.11569 D3 -0.00383 0.00000 0.00001 0.00002 0.00002 -0.00381 D4 3.13402 0.00000 0.00009 0.00002 0.00010 3.13412 D5 -2.78587 0.00000 0.00014 -0.00006 0.00008 -2.78579 D6 -0.70829 -0.00000 0.00019 -0.00011 0.00008 -0.70821 D7 1.41776 -0.00000 0.00013 -0.00006 0.00007 1.41783 D8 3.11948 -0.00000 -0.00013 -0.00006 -0.00019 3.11929 D9 -0.00071 -0.00000 0.00005 -0.00009 -0.00004 -0.00075 D10 -0.99501 -0.00000 -0.00001 -0.00006 -0.00007 -0.99508 D11 1.09304 0.00000 -0.00004 -0.00002 -0.00006 1.09298 D12 -3.13156 0.00000 -0.00001 -0.00004 -0.00006 -3.13162 D13 2.12002 -0.00000 -0.00023 -0.00002 -0.00025 2.11977 D14 -2.07511 -0.00000 -0.00027 0.00002 -0.00025 -2.07536 D15 -0.01654 -0.00000 -0.00024 -0.00001 -0.00024 -0.01678 D16 -0.00408 -0.00000 0.00006 -0.00004 0.00002 -0.00406 D17 -3.13959 0.00000 0.00000 0.00006 0.00007 -3.13952 D18 -3.12140 0.00000 0.00026 -0.00007 0.00019 -3.12121 D19 0.02628 0.00000 0.00021 0.00003 0.00024 0.02652 D20 -0.00693 0.00000 -0.00007 0.00011 0.00004 -0.00689 D21 -3.11433 0.00000 -0.00001 -0.00001 -0.00002 -3.11435 D22 0.00395 -0.00000 0.00008 -0.00010 -0.00002 0.00393 D23 -3.13383 -0.00000 -0.00001 -0.00004 -0.00005 -3.13387 D24 0.00534 0.00000 -0.00014 0.00019 0.00005 0.00538 D25 -3.14100 -0.00000 0.00001 -0.00002 -0.00000 -3.14100 D26 0.00682 0.00000 -0.00014 0.00015 0.00001 0.00682 D27 -3.14114 -0.00000 -0.00008 0.00004 -0.00004 -3.14118 D28 -0.00772 -0.00000 0.00018 -0.00022 -0.00003 -0.00775 D29 3.13872 -0.00000 0.00002 -0.00000 0.00002 3.13874 D30 -0.90970 -0.00000 0.00008 0.00006 0.00014 -0.90957 D31 1.26226 0.00000 0.00008 0.00006 0.00014 1.26240 D32 -2.97322 -0.00000 0.00007 0.00005 0.00012 -2.97310 D33 -2.97744 0.00000 0.00008 0.00008 0.00015 -2.97729 D34 -0.80548 0.00000 0.00008 0.00008 0.00016 -0.80532 D35 1.24223 -0.00000 0.00007 0.00007 0.00014 1.24237 D36 1.18457 0.00000 0.00006 0.00009 0.00015 1.18471 D37 -2.92666 0.00000 0.00006 0.00009 0.00015 -2.92651 D38 -0.87895 0.00000 0.00005 0.00008 0.00013 -0.87882 D39 1.15570 0.00000 -0.00008 0.00004 -0.00004 1.15566 D40 -0.93028 0.00000 -0.00004 0.00000 -0.00004 -0.93032 D41 -3.03006 0.00000 -0.00008 0.00003 -0.00005 -3.03011 D42 -3.08074 -0.00000 -0.00006 -0.00001 -0.00006 -3.08081 D43 1.11647 -0.00000 -0.00002 -0.00005 -0.00006 1.11641 D44 -0.98332 -0.00000 -0.00005 -0.00002 -0.00007 -0.98339 D45 -0.97184 0.00000 -0.00001 -0.00003 -0.00004 -0.97188 D46 -3.05781 -0.00000 0.00003 -0.00007 -0.00004 -3.05786 D47 1.12558 -0.00000 -0.00001 -0.00004 -0.00005 1.12553 D48 -3.09334 -0.00000 -0.00004 -0.00000 -0.00004 -3.09338 D49 0.05501 -0.00000 -0.00008 0.00001 -0.00008 0.05494 D50 1.13350 0.00000 -0.00005 0.00001 -0.00003 1.13347 D51 -2.00133 0.00000 -0.00009 0.00002 -0.00007 -2.00140 D52 -0.98190 0.00000 -0.00011 0.00006 -0.00005 -0.98196 D53 2.16645 -0.00000 -0.00015 0.00006 -0.00009 2.16636 D54 1.12629 -0.00000 0.00009 -0.00001 0.00008 1.12637 D55 -0.97765 0.00000 0.00011 -0.00001 0.00010 -0.97755 D56 -3.06596 0.00000 0.00010 -0.00001 0.00009 -3.06586 D57 -1.07916 -0.00000 0.00007 -0.00000 0.00007 -1.07909 D58 3.10009 -0.00000 0.00009 0.00000 0.00009 3.10018 D59 1.01178 0.00000 0.00008 0.00000 0.00008 1.01187 D60 -3.12143 0.00000 0.00011 -0.00001 0.00010 -3.12132 D61 1.05783 0.00000 0.00013 -0.00001 0.00012 1.05795 D62 -1.03048 0.00000 0.00012 -0.00001 0.00011 -1.03037 D63 1.96581 0.00000 0.00016 -0.00006 0.00009 1.96591 D64 -1.21230 0.00000 0.00010 0.00006 0.00016 -1.21214 D65 -2.13143 -0.00000 0.00014 -0.00006 0.00008 -2.13135 D66 0.97365 -0.00000 0.00008 0.00007 0.00015 0.97379 D67 -0.07145 -0.00000 0.00013 -0.00005 0.00008 -0.07137 D68 3.03362 0.00000 0.00007 0.00008 0.00015 3.03377 D69 0.00095 -0.00000 -0.00004 0.00002 -0.00002 0.00093 D70 -3.13996 -0.00000 -0.00003 -0.00001 -0.00003 -3.13999 D71 3.13607 0.00000 0.00001 0.00001 0.00001 3.13609 D72 -0.00484 0.00000 0.00002 -0.00001 0.00000 -0.00484 D73 3.13956 0.00000 0.00003 -0.00000 0.00003 3.13959 D74 0.00591 0.00000 0.00004 0.00000 0.00004 0.00595 D75 0.00428 -0.00000 -0.00001 0.00000 -0.00000 0.00428 D76 -3.12937 0.00000 -0.00000 0.00001 0.00001 -3.12936 D77 -3.13902 -0.00000 -0.00000 -0.00001 -0.00001 -3.13903 D78 0.00279 -0.00000 -0.00000 -0.00001 -0.00001 0.00277 D79 0.00191 -0.00000 -0.00002 0.00001 -0.00000 0.00191 D80 -3.13947 -0.00000 -0.00002 0.00001 -0.00000 -3.13947 D81 -0.00093 0.00000 0.00000 0.00001 0.00001 -0.00092 D82 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D83 3.13255 -0.00000 -0.00001 0.00000 -0.00001 3.13255 D84 -0.00811 -0.00000 -0.00001 -0.00001 -0.00001 -0.00813 D85 0.00092 0.00000 -0.00005 0.00004 -0.00001 0.00091 D86 -3.13653 0.00000 -0.00013 0.00004 -0.00009 -3.13662 D87 3.13835 -0.00000 0.00004 -0.00002 0.00002 3.13837 D88 0.00091 -0.00000 -0.00004 -0.00002 -0.00006 0.00084 D89 -3.05746 -0.00000 -0.00074 -0.00010 -0.00083 -3.05829 D90 0.08505 -0.00000 -0.00075 -0.00007 -0.00082 0.08423 D91 0.08846 -0.00000 -0.00083 -0.00003 -0.00086 0.08760 D92 -3.05222 -0.00000 -0.00084 -0.00001 -0.00085 -3.05307 D93 -3.14155 0.00000 0.00000 0.00000 0.00001 -3.14155 D94 0.00181 0.00000 0.00001 -0.00000 0.00000 0.00182 D95 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00017 D96 -3.13999 0.00000 0.00001 0.00000 0.00001 -3.13999 D97 3.14111 -0.00000 0.00000 -0.00001 -0.00001 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00001 -0.00001 -0.00228 D99 -0.00140 0.00000 0.00000 -0.00001 -0.00000 -0.00140 D100 3.13841 -0.00000 0.00000 0.00000 0.00000 3.13841 D101 -3.13682 -0.00000 -0.00005 0.00001 -0.00005 -3.13686 D102 0.01134 -0.00000 -0.00011 0.00000 -0.00011 0.01123 D103 0.00387 -0.00000 -0.00004 -0.00002 -0.00006 0.00381 D104 -3.13116 -0.00000 -0.00010 -0.00002 -0.00012 -3.13128 D105 3.13755 0.00000 0.00004 -0.00001 0.00004 3.13759 D106 -0.00201 -0.00000 0.00005 -0.00001 0.00004 -0.00198 D107 -0.00316 0.00000 0.00003 0.00002 0.00005 -0.00311 D108 3.14046 0.00000 0.00004 0.00001 0.00005 3.14051 D109 -0.00200 0.00000 0.00002 0.00001 0.00003 -0.00197 D110 -3.14046 -0.00000 -0.00001 0.00000 -0.00000 -3.14046 D111 3.13313 0.00000 0.00008 0.00001 0.00009 3.13322 D112 -0.00533 0.00000 0.00005 0.00001 0.00005 -0.00527 D113 0.00058 -0.00000 -0.00000 -0.00001 -0.00001 0.00057 D114 -3.14000 -0.00000 -0.00001 -0.00000 -0.00002 -3.14001 D115 3.14012 -0.00000 -0.00000 -0.00000 -0.00001 3.14011 D116 -0.00046 0.00000 -0.00001 -0.00000 -0.00001 -0.00048 D117 -0.00065 -0.00000 0.00001 0.00000 0.00001 -0.00064 D118 -3.14113 -0.00000 -0.00000 -0.00001 -0.00001 -3.14114 D119 3.13782 0.00000 0.00004 0.00001 0.00005 3.13787 D120 -0.00265 -0.00000 0.00003 -0.00000 0.00003 -0.00263 D121 0.00136 -0.00000 -0.00002 -0.00000 -0.00002 0.00133 D122 -3.14135 0.00000 -0.00001 0.00001 -0.00000 -3.14135 D123 -3.14124 -0.00000 -0.00001 -0.00001 -0.00002 -3.14126 D124 -0.00077 0.00000 -0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002917 0.000006 NO RMS Displacement 0.000478 0.000004 NO Predicted change in Energy=-6.153686D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753610 -1.798258 2.573630 2 9 0 -3.572303 -1.096117 1.759637 3 9 0 -7.055188 -1.116520 -1.391817 4 8 0 -0.881714 0.251741 -1.296577 5 7 0 -2.100835 2.061808 0.695055 6 7 0 1.546210 -1.029844 0.246303 7 7 0 -1.783145 2.763943 -0.428275 8 7 0 -3.430874 3.812933 0.715433 9 7 0 8.647291 1.037929 -1.643468 10 6 0 -1.568035 -0.225749 -0.156644 11 6 0 -0.895586 -1.586852 0.253529 12 6 0 -1.421235 0.808144 0.996131 13 6 0 -3.056834 -0.468033 -0.479429 14 6 0 -0.814559 -2.554480 -0.941481 15 6 0 0.474534 -1.415539 0.869704 16 6 0 -3.985487 -0.887877 0.477559 17 6 0 -3.549211 -0.280386 -1.777025 18 6 0 2.658430 -1.001074 1.070220 19 6 0 -5.327566 -1.112747 0.206096 20 6 0 -4.888699 -0.493083 -2.101977 21 6 0 -3.084816 2.704404 1.356040 22 6 0 2.416240 -1.385554 2.367719 23 6 0 -5.756809 -0.905825 -1.099497 24 6 0 3.951630 -0.572738 0.506330 25 6 0 -2.611556 3.799254 -0.368164 26 6 0 5.139231 -0.614013 1.258914 27 6 0 4.010762 -0.107248 -0.819277 28 6 0 6.345877 -0.201158 0.711853 29 6 0 5.213294 0.307479 -1.376586 30 6 0 6.392667 0.264657 -0.614121 31 6 0 7.636183 0.691154 -1.182621 32 1 0 -1.540997 -2.026135 1.019267 33 1 0 -0.359550 1.019259 1.139453 34 1 0 -1.841315 0.425623 1.925521 35 1 0 -0.158925 -2.148435 -1.712469 36 1 0 -1.805030 -2.721240 -1.371814 37 1 0 -0.415275 -3.518368 -0.614514 38 1 0 -1.052757 1.212431 -1.364434 39 1 0 -2.850226 0.033618 -2.542560 40 1 0 -6.007839 -1.436041 0.984257 41 1 0 -5.258352 -0.344578 -3.109930 42 1 0 -3.504653 2.338262 2.282247 43 1 0 3.104519 -1.445300 3.197612 44 1 0 -2.616760 4.566196 -1.130044 45 1 0 5.127248 -0.977135 2.280968 46 1 0 3.098082 -0.075115 -1.402056 47 1 0 7.255148 -0.238630 1.301713 48 1 0 5.246772 0.666052 -2.399637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457477 0.000000 3 F 8.784467 4.697081 0.000000 4 O 4.674963 4.289106 6.324001 0.000000 5 N 5.155289 3.642944 6.245192 2.954521 0.000000 6 N 2.575873 5.337953 8.756426 3.149247 4.802148 7 N 6.021647 4.784152 6.616710 2.806721 1.362274 8 N 7.242118 5.020871 6.471141 4.819594 2.199059 9 N 9.388187 12.862882 15.851587 9.567672 11.047136 10 C 3.913721 2.906332 5.694557 1.413675 2.498436 11 C 2.854366 3.110304 6.392892 2.404879 3.867853 12 C 3.743232 2.972582 6.414675 2.420160 1.457456 13 C 5.060647 2.381935 4.152087 2.432479 2.948464 14 C 3.922630 4.126501 6.419968 2.829396 5.063879 15 C 1.768536 4.155827 7.867694 3.051557 4.330701 16 C 5.261306 1.363014 3.601376 3.752292 3.507116 17 C 6.304475 3.629591 3.624829 2.762160 3.700655 18 C 2.554228 6.269478 10.021444 4.438906 5.672089 19 C 6.561695 2.344081 2.353300 4.887274 4.552875 20 C 7.443146 4.124150 2.363616 4.154438 4.703514 21 C 6.040696 3.852856 6.157437 4.231500 1.348350 22 C 1.725416 6.026290 10.193843 5.194641 5.923350 23 C 7.528204 3.603183 1.347454 5.014514 5.039187 24 C 4.000370 7.645539 11.182518 5.224122 6.603695 25 C 7.163144 5.423581 6.705115 4.054523 2.099998 26 C 4.729121 8.739220 12.489306 6.597867 7.739284 27 C 4.998036 8.070410 11.126621 4.928794 6.659551 28 C 6.106586 10.013445 13.596024 7.515117 8.744612 29 C 6.318790 9.433593 12.350857 6.095788 7.801657 30 C 6.798260 10.333782 13.540948 7.306336 8.779708 31 C 8.226567 11.725245 14.803643 8.529985 10.010689 32 H 2.780862 2.353568 6.086627 3.314590 4.138818 33 H 3.351774 3.896309 7.469970 2.606910 2.077612 34 H 3.478408 2.310743 6.369256 3.366449 2.063613 35 H 4.396133 4.981370 6.980410 2.540913 5.224303 36 H 4.792187 3.945916 5.489962 3.113967 5.218907 37 H 3.806485 4.633650 7.103628 3.859598 5.974483 38 H 5.275942 4.630046 6.438474 0.978155 2.461992 39 H 6.520644 4.506284 4.508740 2.339891 3.893236 40 H 6.955177 2.578487 2.616250 5.859007 5.251977 41 H 8.399983 5.207711 2.603158 4.774809 5.498956 42 H 5.943779 3.474573 6.167704 4.903199 2.136893 43 H 2.457786 6.838834 11.153054 6.242414 6.757093 44 H 8.098325 6.428461 7.215361 4.653240 3.141517 45 H 4.459664 8.715969 12.724800 7.100464 7.999717 46 H 4.926647 7.452032 10.206544 3.994589 5.999422 47 H 6.805896 10.871002 14.588061 8.555706 9.653729 48 H 7.141058 9.908626 12.471227 6.240732 8.093984 6 7 8 9 10 6 N 0.000000 7 N 5.092394 0.000000 8 N 6.960168 2.263506 0.000000 9 N 7.633627 10.641889 12.615353 0.000000 10 C 3.241521 3.009703 4.532289 10.400019 0.000000 11 C 2.504531 4.492441 5.983203 10.077429 1.572587 12 C 3.570178 2.446438 3.625769 10.411315 1.555434 13 C 4.693648 3.474273 4.460300 11.857886 1.542536 14 C 3.050996 5.430208 7.080567 10.145185 2.570348 15 C 1.298413 4.924422 6.527858 8.895475 2.577029 16 C 5.538348 4.359660 4.739388 12.953554 2.585479 17 C 5.533431 3.769092 4.793914 12.268270 2.560015 18 C 1.384449 6.012356 7.770467 6.883900 4.468705 19 C 6.874393 5.290942 5.302753 14.259835 3.879745 20 C 6.870996 4.801454 5.348348 13.630012 3.857797 21 C 6.051655 2.209451 1.326262 12.223605 3.629688 22 C 2.320320 6.532284 7.996440 7.796723 4.857160 23 C 7.427022 5.450481 5.565126 14.544833 4.347103 24 C 2.462236 6.700341 8.589482 5.409723 5.570156 25 C 6.401936 1.327309 1.358547 11.662459 4.163451 26 C 3.756075 7.885207 9.661259 4.843471 6.866001 27 C 2.839131 6.478115 8.549918 4.846454 5.619261 28 C 4.892879 8.727698 10.568718 3.518434 7.961463 29 C 4.227258 7.475538 9.559623 3.520954 6.910789 30 C 5.089618 8.551308 10.529005 2.596311 7.988902 31 C 6.487791 9.674153 11.654521 1.164032 9.306501 32 H 3.334804 5.009876 6.144808 10.967217 2.150556 33 H 2.937425 2.743777 4.173420 9.426992 2.165721 34 H 4.051355 3.318355 3.932542 11.096100 2.198722 35 H 2.827635 5.330920 7.220684 9.365207 2.846560 36 H 4.087779 5.565786 7.049495 11.111083 2.785728 37 H 3.283470 6.432199 8.038070 10.195522 3.518500 38 H 3.791689 1.953726 4.091931 9.705629 1.947467 39 H 5.313883 3.614351 5.023434 11.576264 2.721007 40 H 7.600870 6.122348 5.853610 15.092988 4.741131 41 H 7.618133 5.378776 5.937843 14.050933 4.728050 42 H 6.403157 3.239093 2.152906 12.836348 4.033960 43 H 3.363206 7.399597 8.747662 7.766904 5.879720 44 H 7.109172 2.106065 2.153131 11.814868 5.001007 45 H 4.119038 8.311991 9.931621 5.643791 7.164729 46 H 2.457011 5.730173 7.888470 5.664879 4.831810 47 H 5.859342 9.679827 11.443337 3.498821 8.942904 48 H 4.855020 7.596522 9.742077 3.503371 7.229655 11 12 13 14 15 11 C 0.000000 12 C 2.561985 0.000000 13 C 2.541648 2.545798 0.000000 14 C 1.539779 3.928058 3.097508 0.000000 15 C 1.512035 2.924840 3.897241 2.497867 0.000000 16 C 3.175884 3.117818 1.398031 3.853054 4.508214 17 C 3.587719 3.661089 1.400501 3.653486 4.948159 18 C 3.693393 4.463454 5.945569 4.303680 2.231902 19 C 4.457518 4.424183 2.458011 4.874706 5.847771 20 C 4.763369 4.828537 2.447247 4.711128 6.200490 21 C 4.941977 2.548105 3.665254 6.171591 5.466208 22 C 3.934274 4.628150 6.237197 4.770247 2.452584 23 C 5.091755 5.111414 2.804641 5.212377 6.554937 24 C 4.958613 5.569059 7.078224 5.360972 3.596185 25 C 5.686932 3.496414 4.291899 6.627808 6.184686 26 C 6.194856 6.717983 8.379656 6.637377 4.749034 27 C 5.235684 5.800020 7.084954 5.411802 4.131487 28 C 7.387083 7.837572 9.481633 7.716442 5.997692 29 C 6.600316 7.063811 8.354719 6.686937 5.520005 30 C 7.569646 7.996584 9.478822 7.745890 6.328435 31 C 8.946671 9.316516 10.778628 9.055790 7.742055 32 H 1.093563 2.836902 2.640366 2.156710 2.111294 33 H 2.804284 1.091918 3.479678 4.160401 2.587799 34 H 2.782088 1.089291 2.838995 4.260862 3.141302 35 H 2.173291 4.203724 3.569597 1.090482 2.757902 36 H 2.180748 4.267436 2.727692 1.092716 3.453357 37 H 2.171394 4.724916 4.037404 1.093350 2.723335 38 H 3.237050 2.423116 2.761072 3.798059 3.772296 39 H 3.776857 3.894128 2.133272 3.661372 4.979722 40 H 5.166414 5.106216 3.433343 5.650622 6.483417 41 H 5.647107 5.736895 3.432412 5.416007 7.060483 42 H 5.131223 2.887211 3.962662 6.447322 5.649799 43 H 4.968753 5.514252 7.241406 5.807026 3.512387 44 H 6.537332 4.480274 5.095138 7.347620 7.023976 45 H 6.384105 6.908014 8.652062 6.940984 4.881763 46 H 4.579923 5.191885 6.236074 4.654905 3.720300 47 H 8.327717 8.744641 10.467191 8.689952 6.895540 48 H 7.059988 7.484233 8.597862 7.016963 6.147834 16 17 18 19 20 16 C 0.000000 17 C 2.375402 0.000000 18 C 6.671258 6.867387 0.000000 19 C 1.387600 2.790724 8.033387 0.000000 20 C 2.761460 1.394654 8.202441 2.429771 0.000000 21 C 3.806235 4.352095 6.840843 4.574160 5.043391 22 C 6.693466 7.347578 1.374767 8.044474 8.610273 23 C 2.371711 2.392427 8.690972 1.389834 1.388862 24 C 7.943423 7.846133 1.474384 9.299743 9.217430 25 C 4.957029 4.416735 7.272197 5.642183 5.159035 26 C 9.162205 9.209629 2.517896 10.531429 10.576843 27 C 8.138253 7.622365 2.489563 9.448110 8.999699 28 C 10.356812 10.203605 3.790192 11.719900 11.585273 29 C 9.459614 8.791327 3.771803 10.753215 10.159594 30 C 10.498866 10.024488 4.287611 11.829364 11.404258 31 C 11.845369 11.243231 5.719874 13.162119 12.614290 32 H 2.750383 3.860028 4.323024 3.979149 4.826958 33 H 4.150023 4.513187 3.632457 5.486144 5.771242 34 H 2.901612 4.138141 4.797364 4.180544 5.133353 35 H 4.585609 3.871410 4.122776 5.609669 5.026199 36 H 3.396438 3.027232 5.370752 4.181543 3.873865 37 H 4.567113 4.653764 4.315409 5.530915 5.601466 38 H 4.050326 2.937859 4.959844 5.113414 4.262299 39 H 3.355457 1.083154 6.668437 3.873819 2.151023 40 H 2.155721 3.873638 8.677603 1.082971 3.415624 41 H 3.845184 2.168390 8.976640 3.404541 1.083820 42 H 3.727744 4.830838 7.113632 4.420733 5.399400 43 H 7.614302 8.389051 2.218587 8.953202 9.637629 44 H 5.848480 4.977691 7.978927 6.433050 5.630512 45 H 9.289897 9.603838 2.749827 10.659578 10.943660 46 H 7.373635 6.661025 2.676348 8.640276 8.028279 47 H 11.289492 11.234525 4.665269 12.660535 12.614392 48 H 9.794261 8.868636 4.638828 11.034971 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929132 0.000000 23 C 5.118883 8.891032 0.000000 24 C 7.808536 2.546146 9.845985 0.000000 25 C 2.096557 7.723084 5.706595 7.934385 0.000000 26 C 8.868838 3.039639 11.152173 1.406586 9.066368 27 C 7.936285 3.785962 9.804167 1.406205 7.701906 28 C 9.889148 4.425690 12.257755 2.431611 9.869415 29 C 9.059311 4.970884 11.040473 2.431450 8.627728 30 C 9.982815 5.237035 12.215375 2.813415 9.676255 31 C 11.199902 6.645709 13.488124 4.245694 10.739637 32 H 4.987464 4.229467 4.849467 5.704772 6.083274 33 H 3.211494 3.872567 6.152174 4.639135 3.882372 34 H 2.657715 4.647867 5.123923 6.047233 4.151584 35 H 6.444117 4.884812 5.766813 4.929762 6.572486 36 H 6.206178 5.795453 4.357344 6.425155 6.646400 37 H 7.052122 4.632502 5.965952 5.385432 7.644078 38 H 3.708938 5.719478 5.165782 5.632982 3.180261 39 H 4.731512 7.338974 3.378344 7.478545 4.354879 40 H 5.081886 8.537072 2.164758 10.008233 6.385303 41 H 5.827987 9.486180 2.145996 9.897129 5.629755 42 H 1.080825 6.995076 5.199279 8.199022 3.155440 43 H 7.675891 1.079825 9.863028 2.953296 8.537777 44 H 3.141013 8.543346 6.309030 8.498830 1.081059 45 H 9.046945 2.742972 11.397163 2.166784 9.472111 46 H 7.318542 4.048871 8.898917 2.148979 6.977080 47 H 10.750780 5.085946 13.248472 3.414308 10.790962 48 H 9.363511 5.911741 11.191066 3.414182 8.700412 26 27 28 29 30 26 C 0.000000 27 C 2.418498 0.000000 28 C 1.387703 2.793911 0.000000 29 C 2.792936 1.388767 2.429616 0.000000 30 C 2.418971 2.419478 1.406193 1.405030 0.000000 31 C 3.728180 3.730033 2.459704 2.460736 1.432279 32 H 6.832055 6.155031 8.101100 7.536996 8.417762 33 H 5.737460 4.919885 6.828984 6.155784 7.016900 34 H 7.088951 6.485728 8.300358 7.790081 8.618245 35 H 6.265304 4.727634 7.209832 5.916508 7.067725 36 H 7.719061 6.400132 8.782356 7.643954 8.757393 37 H 6.541983 5.591732 7.646980 6.848258 7.788411 38 H 6.968399 5.260986 7.813386 6.331073 7.542917 39 H 8.871418 7.075500 9.757798 8.151984 9.444751 40 H 11.180713 10.266001 12.418270 11.598589 12.618230 41 H 11.281362 9.550910 12.218212 10.634144 11.930904 42 H 9.191293 8.490078 10.293092 9.670250 10.518828 43 H 2.930809 4.329787 4.270045 5.333146 5.316500 44 H 9.627933 8.115522 10.317418 8.916681 9.996959 45 H 1.084710 3.408044 2.132913 3.877543 3.394830 46 H 3.396684 1.083350 3.877198 2.149685 3.404494 47 H 2.149383 3.878389 1.084488 3.411846 2.160461 48 H 3.877515 2.150175 3.411957 1.084587 2.159227 31 32 33 34 35 31 C 0.000000 32 H 9.821029 0.000000 33 H 8.332553 3.268744 0.000000 34 H 9.977676 2.631084 1.779307 0.000000 35 H 8.313105 3.063897 4.267083 4.763526 0.000000 36 H 10.040754 2.504027 4.731512 4.558122 1.775899 37 H 9.103230 2.482589 4.865138 4.903104 1.774243 38 H 8.706462 4.050768 2.605245 3.473427 3.495067 39 H 10.594648 4.317786 4.553259 4.597316 3.562795 40 H 13.977827 4.505786 6.160823 4.659581 6.479941 41 H 13.078849 5.804880 6.626881 6.133932 5.586676 42 H 11.782891 4.949649 3.596862 2.559714 6.876199 43 H 6.654837 5.163660 4.723330 5.438735 5.937454 44 H 10.960910 7.016811 4.777695 5.204050 7.174012 45 H 4.590686 6.867152 5.949252 7.117228 6.727786 46 H 4.607568 5.584831 4.428560 5.976717 3.873384 47 H 2.679851 8.980375 7.719602 9.141991 8.228070 48 H 2.681612 8.062914 6.639334 8.306971 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772100 0.000000 38 H 4.004964 4.832104 0.000000 39 H 3.170540 4.718363 2.451219 0.000000 40 H 4.986622 6.178100 6.089630 4.956698 0.000000 41 H 4.538171 6.305192 4.812282 2.502801 4.302952 42 H 6.468341 7.227420 4.536251 5.386875 4.711272 43 H 6.827251 5.587384 6.720026 8.402128 9.377318 44 H 7.336490 8.394789 3.707935 4.753312 7.210863 45 H 8.027527 6.749906 7.501708 9.377000 11.219724 46 H 5.571661 4.981956 4.346109 6.057635 9.511278 47 H 9.767187 8.559439 8.845068 10.815320 13.320713 48 H 7.890379 7.263250 6.407359 8.122916 11.938835 41 42 43 44 45 41 H 0.000000 42 H 6.272851 0.000000 43 H 10.532535 7.670358 0.000000 44 H 5.917234 4.170824 9.359473 0.000000 45 H 11.718472 9.246706 2.269547 10.115986 0.000000 46 H 8.533430 7.936913 4.799416 7.367169 4.300676 47 H 13.268817 11.107437 4.719980 11.245193 2.456072 48 H 10.577500 10.064977 6.354231 8.868941 4.962097 46 47 48 46 H 0.000000 47 H 4.961683 0.000000 48 H 2.482209 4.307205 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693610 0.0623445 0.0590655 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3032703435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000002 -0.000031 0.000030 Rot= 1.000000 -0.000017 -0.000003 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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2057. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1638 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2057. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 821 242. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496939 A.U. after 6 cycles NFock= 6 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001979 -0.000000009 -0.000011145 2 9 -0.000001380 -0.000000310 -0.000003015 3 9 0.000000657 -0.000000411 0.000000909 4 8 0.000004474 -0.000001493 -0.000003844 5 7 0.000005991 0.000005963 0.000006565 6 7 0.000008581 0.000001244 -0.000005881 7 7 0.000001928 -0.000004216 -0.000008513 8 7 0.000001240 0.000004597 0.000003877 9 7 0.000001055 0.000001181 -0.000001012 10 6 -0.000003153 -0.000002429 0.000005958 11 6 -0.000001869 0.000001407 -0.000000919 12 6 0.000001260 0.000000369 0.000002057 13 6 0.000001096 0.000002200 -0.000012665 14 6 0.000001816 -0.000002592 -0.000005009 15 6 -0.000003826 -0.000004404 0.000017873 16 6 -0.000007868 -0.000003903 0.000009441 17 6 0.000002461 0.000000289 0.000003756 18 6 -0.000008574 -0.000000936 -0.000003048 19 6 0.000008421 -0.000000307 0.000006676 20 6 -0.000004688 -0.000000560 0.000001758 21 6 -0.000006854 -0.000007026 -0.000006355 22 6 0.000004863 -0.000000524 0.000002802 23 6 0.000000677 0.000002800 -0.000008786 24 6 0.000003025 0.000000908 0.000001037 25 6 -0.000005635 -0.000003098 0.000012875 26 6 0.000003236 -0.000000293 0.000001403 27 6 0.000000056 0.000002873 -0.000006864 28 6 -0.000000700 -0.000001987 0.000004916 29 6 -0.000000830 0.000000590 0.000000184 30 6 -0.000000022 0.000001867 -0.000004760 31 6 -0.000004145 0.000001198 0.000003099 32 1 0.000002469 0.000000600 -0.000002018 33 1 -0.000000519 -0.000000921 0.000000536 34 1 -0.000000360 0.000000019 -0.000000395 35 1 -0.000000372 0.000001083 -0.000000814 36 1 0.000000689 0.000000857 -0.000000353 37 1 -0.000000966 0.000001198 -0.000000873 38 1 -0.000001370 0.000002639 0.000000810 39 1 0.000000367 0.000000551 0.000000289 40 1 -0.000001281 -0.000001381 -0.000000902 41 1 -0.000000462 0.000001012 -0.000000438 42 1 0.000000435 0.000001232 0.000001204 43 1 0.000000580 -0.000001332 -0.000001031 44 1 0.000000693 -0.000000934 0.000002196 45 1 0.000000031 -0.000000313 -0.000001149 46 1 0.000001503 0.000001060 0.000000459 47 1 0.000000235 -0.000000095 0.000000044 48 1 -0.000000986 0.000001741 -0.000000935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017873 RMS 0.000003951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009048 RMS 0.000001846 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= -6.23D-09 DEPred=-6.15D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.92D-03 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00086 0.00240 0.00309 0.00431 0.00637 Eigenvalues --- 0.00737 0.00955 0.01201 0.01356 0.01453 Eigenvalues --- 0.01610 0.01743 0.01900 0.01925 0.01995 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02121 Eigenvalues --- 0.02128 0.02130 0.02142 0.02161 0.02167 Eigenvalues --- 0.02190 0.02198 0.02226 0.02234 0.02244 Eigenvalues --- 0.02385 0.02399 0.02444 0.02836 0.03392 Eigenvalues --- 0.03780 0.04812 0.04881 0.05295 0.05526 Eigenvalues --- 0.05628 0.05760 0.05808 0.06437 0.07081 Eigenvalues --- 0.07369 0.08135 0.08229 0.09422 0.12885 Eigenvalues --- 0.14549 0.15510 0.15974 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16051 0.16148 0.16173 0.16279 0.17202 Eigenvalues --- 0.18020 0.19054 0.19508 0.21940 0.22236 Eigenvalues --- 0.22491 0.22701 0.23530 0.23839 0.23962 Eigenvalues --- 0.24330 0.24621 0.24803 0.24995 0.25011 Eigenvalues --- 0.25174 0.25465 0.25778 0.26042 0.26058 Eigenvalues --- 0.26577 0.27458 0.27791 0.28643 0.30244 Eigenvalues --- 0.31183 0.31720 0.32871 0.34166 0.34426 Eigenvalues --- 0.34534 0.34643 0.34710 0.34793 0.35120 Eigenvalues --- 0.35300 0.35431 0.35451 0.35497 0.35539 Eigenvalues --- 0.35631 0.35652 0.35742 0.35906 0.36073 Eigenvalues --- 0.36499 0.40879 0.41139 0.41491 0.41947 Eigenvalues --- 0.42101 0.42504 0.43856 0.44518 0.45304 Eigenvalues --- 0.45700 0.46151 0.46586 0.47009 0.47110 Eigenvalues --- 0.47713 0.47931 0.48446 0.50270 0.51171 Eigenvalues --- 0.51783 0.53507 0.53994 0.54952 0.59827 Eigenvalues --- 0.61583 0.66522 1.25876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.65458822D-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: 1.25998 -0.25998 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013153 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34205 -0.00001 -0.00001 -0.00003 -0.00004 3.34200 R2 3.26056 0.00000 0.00000 0.00000 0.00001 3.26057 R3 2.57572 -0.00000 -0.00000 -0.00001 -0.00001 2.57572 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67146 0.00000 0.00001 0.00001 0.00002 2.67148 R6 1.84844 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00001 0.00000 0.00001 2.57434 R8 2.75419 -0.00000 0.00000 -0.00000 0.00000 2.75419 R9 2.54801 0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45365 0.00001 -0.00000 0.00001 0.00001 2.45366 R11 2.61623 -0.00000 -0.00000 -0.00001 -0.00001 2.61622 R12 2.50825 0.00000 0.00000 0.00000 0.00000 2.50825 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56728 -0.00000 -0.00000 -0.00000 -0.00001 2.56727 R15 2.19970 0.00000 -0.00000 0.00000 -0.00000 2.19970 R16 2.97176 0.00000 -0.00000 -0.00000 -0.00001 2.97175 R17 2.93934 0.00000 -0.00000 0.00000 0.00000 2.93934 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91497 R19 2.90976 0.00000 0.00000 0.00001 0.00001 2.90977 R20 2.85733 0.00000 0.00000 0.00001 0.00001 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06343 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 0.00000 2.05846 R24 2.64190 0.00001 0.00001 0.00001 0.00002 2.64192 R25 2.64656 -0.00000 -0.00000 -0.00001 -0.00001 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62218 -0.00001 -0.00000 -0.00001 -0.00001 2.62218 R30 2.63551 0.00000 0.00000 0.00001 0.00001 2.63552 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59793 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78618 0.00000 0.00000 0.00001 0.00001 2.78619 R34 2.62641 0.00001 0.00000 0.00001 0.00001 2.62641 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62457 -0.00000 -0.00000 -0.00001 -0.00001 2.62456 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65806 0.00000 -0.00000 0.00000 0.00000 2.65806 R41 2.65734 0.00000 -0.00000 0.00000 0.00000 2.65735 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04291 R43 2.62238 -0.00000 -0.00000 -0.00000 -0.00001 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04981 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04724 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65732 0.00000 0.00000 0.00001 0.00001 2.65733 R48 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70662 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55611 0.00000 0.00000 0.00001 0.00001 1.55612 A2 1.87840 -0.00000 0.00000 -0.00001 -0.00001 1.87840 A3 2.10011 0.00000 -0.00000 -0.00000 -0.00000 2.10011 A4 1.90581 0.00000 -0.00000 0.00001 0.00001 1.90582 A5 2.27701 -0.00000 0.00000 -0.00001 -0.00001 2.27700 A6 1.96440 -0.00000 0.00000 -0.00001 -0.00000 1.96440 A7 1.79172 -0.00001 0.00000 -0.00002 -0.00002 1.79170 A8 1.79208 -0.00000 0.00001 -0.00001 -0.00001 1.79208 A9 1.87032 -0.00000 -0.00001 -0.00001 -0.00001 1.87031 A10 1.90423 0.00000 -0.00000 -0.00001 -0.00002 1.90421 A11 1.93146 -0.00000 0.00000 -0.00001 -0.00000 1.93145 A12 1.91946 0.00000 0.00000 0.00001 0.00002 1.91948 A13 1.90852 0.00000 0.00000 0.00001 0.00001 1.90854 A14 1.92899 -0.00000 -0.00000 0.00000 0.00000 1.92899 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00001 1.94333 A16 1.97763 0.00000 0.00000 0.00001 0.00002 1.97764 A17 1.85245 -0.00000 0.00001 0.00000 0.00001 1.85246 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87021 -0.00000 -0.00001 -0.00001 -0.00001 1.87020 A21 1.95481 -0.00000 0.00001 -0.00001 -0.00000 1.95481 A22 1.89040 0.00000 -0.00000 0.00000 0.00000 1.89040 A23 1.87391 -0.00000 -0.00000 -0.00001 -0.00001 1.87390 A24 1.89395 -0.00000 -0.00000 0.00000 -0.00000 1.89395 A25 1.94177 0.00000 -0.00000 0.00001 0.00000 1.94177 A26 1.90802 0.00000 0.00000 0.00000 0.00001 1.90803 A27 2.14724 -0.00000 -0.00001 -0.00001 -0.00002 2.14723 A28 2.10849 0.00000 0.00001 0.00000 0.00001 2.10850 A29 2.02743 0.00000 0.00000 0.00000 0.00001 2.02744 A30 1.92448 0.00000 -0.00001 0.00000 -0.00001 1.92447 A31 1.93247 -0.00000 -0.00000 -0.00000 -0.00000 1.93247 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91892 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89666 0.00000 0.00000 0.00001 0.00001 1.89668 A35 1.89047 0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A37 2.10726 0.00000 0.00000 0.00001 0.00001 2.10727 A38 2.19679 -0.00000 -0.00000 -0.00001 -0.00001 2.19678 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04031 0.00000 0.00000 0.00000 0.00001 2.04032 A41 2.16183 -0.00000 -0.00000 -0.00001 -0.00001 2.16182 A42 2.13307 0.00000 -0.00000 0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 -0.00001 -0.00000 -0.00001 2.05646 A44 2.09363 0.00000 0.00001 0.00000 0.00001 2.09364 A45 1.99801 0.00000 -0.00000 0.00000 0.00000 1.99801 A46 2.07495 0.00000 -0.00000 0.00001 0.00000 2.07496 A47 2.21022 -0.00000 0.00000 -0.00001 -0.00001 2.21021 A48 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A49 2.11222 0.00000 0.00000 0.00001 0.00001 2.11222 A50 2.12402 -0.00000 0.00000 -0.00001 -0.00001 2.12401 A51 2.06857 -0.00000 -0.00000 -0.00000 -0.00000 2.06857 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09302 0.00000 -0.00000 0.00000 0.00000 2.09302 A54 1.93047 0.00000 -0.00000 0.00000 0.00000 1.93047 A55 2.14375 0.00000 0.00001 0.00001 0.00002 2.14377 A56 2.20895 -0.00000 -0.00001 -0.00001 -0.00002 2.20893 A57 1.92760 -0.00000 -0.00000 -0.00001 -0.00001 1.92759 A58 2.10511 0.00000 0.00000 0.00001 0.00001 2.10512 A59 2.25046 0.00000 0.00000 0.00000 0.00000 2.25047 A60 2.06930 -0.00000 -0.00000 -0.00001 -0.00001 2.06929 A61 2.08537 0.00000 -0.00000 0.00000 0.00000 2.08538 A62 2.12851 0.00000 0.00000 0.00000 0.00001 2.12852 A63 2.12634 -0.00000 0.00000 -0.00001 -0.00001 2.12633 A64 2.08701 0.00000 -0.00000 0.00000 0.00000 2.08701 A65 2.06984 0.00000 -0.00000 0.00000 0.00000 2.06984 A66 2.00466 0.00001 -0.00000 0.00002 0.00002 2.00467 A67 2.12287 -0.00000 0.00000 -0.00002 -0.00002 2.12285 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 0.00000 2.09975 A71 2.07219 0.00000 -0.00000 0.00000 -0.00000 2.07219 A72 2.11013 -0.00000 -0.00000 -0.00000 -0.00000 2.11012 A73 2.07316 0.00000 -0.00000 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-0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00001 0.00000 0.00001 3.13788 D120 -0.00263 -0.00000 0.00001 0.00000 0.00001 -0.00262 D121 0.00133 0.00000 -0.00001 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000670 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.488519D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753687 -1.798414 2.573594 2 9 0 -3.572350 -1.096050 1.759641 3 9 0 -7.055153 -1.116382 -1.391899 4 8 0 -0.881654 0.251784 -1.296494 5 7 0 -2.100873 2.061804 0.695128 6 7 0 1.546227 -1.029840 0.246316 7 7 0 -1.783239 2.763920 -0.428237 8 7 0 -3.431057 3.812818 0.715446 9 7 0 8.647298 1.037919 -1.643524 10 6 0 -1.568015 -0.225730 -0.156585 11 6 0 -0.895572 -1.586839 0.253566 12 6 0 -1.421240 0.808157 0.996198 13 6 0 -3.056808 -0.467997 -0.479425 14 6 0 -0.814578 -2.554456 -0.941463 15 6 0 0.474563 -1.415564 0.869730 16 6 0 -3.985497 -0.887814 0.477555 17 6 0 -3.549144 -0.280343 -1.777029 18 6 0 2.658465 -1.001119 1.070202 19 6 0 -5.327570 -1.112647 0.206055 20 6 0 -4.888634 -0.493006 -2.102015 21 6 0 -3.084969 2.704293 1.356042 22 6 0 2.416315 -1.385684 2.367685 23 6 0 -5.756772 -0.905716 -1.099555 24 6 0 3.951659 -0.572759 0.506304 25 6 0 -2.611702 3.799191 -0.368118 26 6 0 5.139228 -0.613832 1.258952 27 6 0 4.010815 -0.107452 -0.819369 28 6 0 6.345866 -0.200977 0.711885 29 6 0 5.213344 0.307276 -1.376681 30 6 0 6.392686 0.264646 -0.614159 31 6 0 7.636197 0.691148 -1.182663 32 1 0 -1.540970 -2.026129 1.019310 33 1 0 -0.359561 1.019297 1.139521 34 1 0 -1.841319 0.425626 1.925585 35 1 0 -0.158912 -2.148428 -1.712430 36 1 0 -1.805054 -2.721149 -1.371812 37 1 0 -0.415359 -3.518372 -0.614501 38 1 0 -1.052705 1.212477 -1.364334 39 1 0 -2.850124 0.033635 -2.542543 40 1 0 -6.007879 -1.435923 0.984192 41 1 0 -5.258259 -0.344496 -3.109978 42 1 0 -3.504802 2.338152 2.282251 43 1 0 3.104622 -1.445510 3.197550 44 1 0 -2.616934 4.566129 -1.130001 45 1 0 5.127219 -0.976781 2.281068 46 1 0 3.098160 -0.075464 -1.402191 47 1 0 7.255114 -0.238290 1.301794 48 1 0 5.246840 0.665704 -2.399784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457627 0.000000 3 F 8.784549 4.697078 0.000000 4 O 4.674959 4.289109 6.324007 0.000000 5 N 5.155428 3.642866 6.245113 2.954526 0.000000 6 N 2.575859 5.338012 8.756426 3.149196 4.802191 7 N 6.021784 4.784046 6.616530 2.806697 1.362280 8 N 7.242287 5.020686 6.470857 4.819576 2.199056 9 N 9.388182 12.862937 15.851540 9.567621 11.047209 10 C 3.913760 2.906327 5.694554 1.413685 2.498433 11 C 2.854357 3.110349 6.392912 2.404873 3.867858 12 C 3.743354 2.972561 6.414658 2.420153 1.457456 13 C 5.060713 2.381942 4.152081 2.432485 2.948437 14 C 3.922586 4.126526 6.419947 2.829405 5.063877 15 C 1.768513 4.155903 7.867725 3.051541 4.330756 16 C 5.261411 1.363010 3.601374 3.752302 3.507049 17 C 6.304508 3.629594 3.624829 2.762168 3.700635 18 C 2.554222 6.269561 10.021457 4.438858 5.672167 19 C 6.561799 2.344078 2.353299 4.887278 4.552791 20 C 7.443198 4.124154 2.363614 4.154451 4.703474 21 C 6.040868 3.852666 6.157199 4.231470 1.348348 22 C 1.725420 6.026418 10.193905 5.194624 5.923480 23 C 7.528281 3.603183 1.347456 5.014516 5.039113 24 C 4.000368 7.645613 11.182514 5.224067 6.603766 25 C 7.163289 5.423429 6.704867 4.054509 2.099988 26 C 4.729111 8.739268 12.489295 6.597774 7.739250 27 C 4.998043 8.070502 11.126607 4.928789 6.659738 28 C 6.106573 10.013489 13.596000 7.515028 8.744591 29 C 6.318793 9.433677 12.350832 6.095779 7.801829 30 C 6.798256 10.333845 13.540919 7.306283 8.779781 31 C 8.226562 11.725303 14.803605 8.529935 10.010761 32 H 2.780846 2.353645 6.086690 3.314594 4.138815 33 H 3.351922 3.896312 7.469951 2.606881 2.077613 34 H 3.478553 2.310736 6.369267 3.366448 2.063607 35 H 4.396061 4.981399 6.980401 2.540940 5.224328 36 H 4.792163 3.945919 5.489920 3.113948 5.218850 37 H 3.806426 4.633658 7.103575 3.859615 5.974484 38 H 5.275964 4.630024 6.438457 0.978157 2.461991 39 H 6.520638 4.506283 4.508746 2.339893 3.893245 40 H 6.955313 2.578495 2.616238 5.859016 5.251890 41 H 8.400022 5.207716 2.603157 4.774824 5.498927 42 H 5.943972 3.474396 6.167510 4.903189 2.136901 43 H 2.457795 6.838981 11.153134 6.242407 6.757259 44 H 8.098464 6.428306 7.215075 4.653224 3.141506 45 H 4.459645 8.715998 12.724794 7.100344 7.999596 46 H 4.926660 7.452146 10.206536 3.994645 5.999717 47 H 6.805881 10.871032 14.588035 8.555599 9.653651 48 H 7.141064 9.908718 12.471195 6.240755 8.094224 6 7 8 9 10 6 N 0.000000 7 N 5.092443 0.000000 8 N 6.960228 2.263516 0.000000 9 N 7.633631 10.641997 12.615525 0.000000 10 C 3.241516 3.009672 4.532244 10.400020 0.000000 11 C 2.504533 4.492428 5.983169 10.077434 1.572584 12 C 3.570213 2.446440 3.625765 10.411359 1.555434 13 C 4.693645 3.474174 4.460174 11.857867 1.542538 14 C 3.051012 5.430177 7.080500 10.145204 2.570343 15 C 1.298419 4.924476 6.527913 8.895483 2.577043 16 C 5.538377 4.359537 4.739191 12.953568 2.585480 17 C 5.533397 3.768978 4.793782 12.268204 2.560018 18 C 1.384444 6.012451 7.770593 6.883902 4.468710 19 C 6.874414 5.290782 5.302494 14.259832 3.879740 20 C 6.870974 4.801310 5.348153 13.629945 3.857803 21 C 6.051712 2.209459 1.326261 12.223759 3.629632 22 C 2.320320 6.532430 7.996629 7.796717 4.857192 23 C 7.427017 5.450309 5.564867 14.544788 4.347098 24 C 2.462238 6.700436 8.589617 5.409720 5.570157 25 C 6.401988 1.327311 1.358542 11.662606 4.163415 26 C 3.756081 7.885198 9.661284 4.843470 6.865965 27 C 2.839133 6.478334 8.550183 4.846451 5.619308 28 C 4.892883 8.727705 10.568765 3.518437 7.961430 29 C 4.227262 7.475748 9.559890 3.520949 6.910830 30 C 5.089624 8.551413 10.529164 2.596309 7.988905 31 C 6.487797 9.674260 11.654687 1.164031 9.306504 32 H 3.334801 5.009856 6.144759 10.967218 2.150557 33 H 2.937483 2.743799 4.173450 9.427046 2.165720 34 H 4.051395 3.318353 3.932527 11.096149 2.198725 35 H 2.827618 5.330924 7.220662 9.365196 2.846575 36 H 4.087781 5.565680 7.049345 11.111079 2.785692 37 H 3.283538 6.432183 8.038006 10.195608 3.518493 38 H 3.791653 1.953697 4.091921 9.705590 1.947471 39 H 5.313814 3.614275 5.023365 11.576162 2.721005 40 H 7.600914 6.122191 5.853334 15.093012 4.741132 41 H 7.618100 5.378638 5.937659 14.050840 4.728058 42 H 6.403226 3.239106 2.152895 12.836505 4.033926 43 H 3.363206 7.399784 8.747911 7.766896 5.879764 44 H 7.109222 2.106058 2.153126 11.815029 5.000969 45 H 4.119045 8.311895 9.931541 5.643792 7.164663 46 H 2.457012 5.730509 7.888840 5.664874 4.831905 47 H 5.859349 9.679777 11.443318 3.498826 8.942854 48 H 4.855023 7.596809 9.742427 3.503368 7.229720 11 12 13 14 15 11 C 0.000000 12 C 2.561998 0.000000 13 C 2.541658 2.545804 0.000000 14 C 1.539784 3.928070 3.097480 0.000000 15 C 1.512040 2.924892 3.897266 2.497876 0.000000 16 C 3.175916 3.117807 1.398041 3.853055 4.508265 17 C 3.587714 3.661092 1.400494 3.653438 4.948159 18 C 3.693392 4.463513 5.945579 4.303683 2.231901 19 C 4.457546 4.424164 2.458010 4.874700 5.847817 20 C 4.763378 4.828537 2.447245 4.711092 6.200505 21 C 4.941935 2.548100 3.665127 6.171519 5.466259 22 C 3.934280 4.628255 6.237248 4.770237 2.452583 23 C 5.091771 5.111397 2.804633 5.212352 6.554965 24 C 4.958617 5.569109 7.078224 5.360986 3.596192 25 C 5.686908 3.496405 4.291784 6.627761 6.184737 26 C 6.194866 6.717948 8.379632 6.637444 4.749038 27 C 5.235686 5.800159 7.084974 5.411761 4.131500 28 C 7.387091 7.837546 9.481604 7.716502 5.997695 29 C 6.600321 7.063933 8.354731 6.686911 5.520017 30 C 7.569653 7.996630 9.478811 7.745910 6.328444 31 C 8.946679 9.316560 10.778614 9.055812 7.742064 32 H 1.093562 2.836908 2.640407 2.156711 2.111288 33 H 2.804312 1.091917 3.479680 4.160438 2.587875 34 H 2.782104 1.089291 2.839023 4.260875 3.141356 35 H 2.173290 4.203752 3.569587 1.090480 2.757885 36 H 2.180749 4.267410 2.727625 1.092716 3.453363 37 H 2.171397 4.724934 4.037361 1.093350 2.723363 38 H 3.237045 2.423099 2.761066 3.798067 3.772292 39 H 3.776828 3.894134 2.133262 3.661300 4.979691 40 H 5.166457 5.106202 3.433348 5.650632 6.483485 41 H 5.647112 5.736899 3.432411 5.415965 7.060489 42 H 5.131199 2.887222 3.962579 6.447267 5.649863 43 H 4.968760 5.514380 7.241471 5.807006 3.512385 44 H 6.537306 4.480264 5.095014 7.347569 7.024025 45 H 6.384118 6.907909 8.652022 6.941090 4.881764 46 H 4.579922 5.192113 6.236122 4.654804 3.720317 47 H 8.327728 8.744573 10.467151 8.690038 6.895544 48 H 7.059989 7.484403 8.597885 7.016903 6.147847 16 17 18 19 20 16 C 0.000000 17 C 2.375410 0.000000 18 C 6.671304 6.867361 0.000000 19 C 1.387596 2.790726 8.033427 0.000000 20 C 2.761469 1.394659 8.202429 2.429775 0.000000 21 C 3.806037 4.351970 6.840966 4.573922 5.043222 22 C 6.693554 7.347594 1.374769 8.044560 8.610306 23 C 2.371711 2.392423 8.690982 1.389839 1.388856 24 C 7.943458 7.846092 1.474389 9.299770 9.217400 25 C 4.956863 4.416608 7.272304 5.641964 5.158854 26 C 9.162219 9.209571 2.517896 10.531442 10.576800 27 C 8.138303 7.622334 2.489572 9.448140 8.999668 28 C 10.356820 10.203540 3.790191 11.719903 11.585219 29 C 9.459657 8.791289 3.771809 10.753237 10.159553 30 C 10.498889 10.024433 4.287614 11.829373 11.404206 31 C 11.845388 11.243172 5.719876 13.162122 12.614230 32 H 2.750450 3.860058 4.323018 3.979218 4.827007 33 H 4.150021 4.513177 3.632543 5.486133 5.771231 34 H 2.901623 4.138165 4.797431 4.180552 5.133379 35 H 4.585622 3.871381 4.122738 5.609675 5.026178 36 H 3.396411 3.027142 5.370748 4.181514 3.873795 37 H 4.567090 4.653699 4.315459 5.530881 5.601404 38 H 4.050314 2.937862 4.959814 5.113393 4.262299 39 H 3.355463 1.083154 6.668372 3.873821 2.151032 40 H 2.155722 3.873641 8.677671 1.082971 3.415623 41 H 3.845193 2.168396 8.976613 3.404545 1.083820 42 H 3.727580 4.830760 7.113766 4.420530 5.399281 43 H 7.614406 8.389079 2.218592 8.953307 9.637675 44 H 5.848307 4.977545 7.979034 6.432813 5.630300 45 H 9.289896 9.603773 2.749825 10.659585 10.943618 46 H 7.373707 6.661015 2.676359 8.640320 8.028261 47 H 11.289490 11.234452 4.665268 12.660532 12.614333 48 H 9.794312 8.868605 4.638834 11.034993 10.205837 21 22 23 24 25 21 C 0.000000 22 C 6.929319 0.000000 23 C 5.118658 8.891090 0.000000 24 C 7.808665 2.546148 9.845978 0.000000 25 C 2.096547 7.723245 5.706367 7.934499 0.000000 26 C 8.868866 3.039622 11.152156 1.406586 9.066369 27 C 7.936528 3.785977 9.804157 1.406207 7.702157 28 C 9.889195 4.425673 12.257726 2.431608 9.869437 29 C 9.059551 4.970892 11.040453 2.431449 8.627979 30 C 9.982961 5.237032 12.215346 2.813414 9.676391 31 C 11.200052 6.645703 13.488087 4.245691 10.739779 32 H 4.987406 4.229466 4.849526 5.704772 6.083238 33 H 3.211532 3.872700 6.152156 4.639205 3.882387 34 H 2.657699 4.647983 5.123936 6.047291 4.151566 35 H 6.444085 4.884763 5.766800 4.929737 6.572483 36 H 6.206029 5.795452 4.357293 6.425157 6.646272 37 H 7.052051 4.632513 5.965898 5.385507 7.644041 38 H 3.708916 5.719485 5.165762 5.632940 3.180254 39 H 4.731441 7.338950 3.378343 7.478464 4.354812 40 H 5.081640 8.537191 2.164758 10.008288 6.385075 41 H 5.827833 9.486198 2.145992 9.897080 5.629583 42 H 1.080825 6.995276 5.199103 8.199159 3.155427 43 H 7.676135 1.079825 9.863103 2.953298 8.537988 44 H 3.141004 8.543506 6.308772 8.498946 1.081059 45 H 9.046879 2.742938 11.397146 2.166786 9.472012 46 H 7.318878 4.048896 8.898917 2.148981 6.977449 47 H 10.750769 5.085923 13.248438 3.414306 10.790919 48 H 9.363820 5.911753 11.191043 3.414181 8.700753 26 27 28 29 30 26 C 0.000000 27 C 2.418502 0.000000 28 C 1.387699 2.793913 0.000000 29 C 2.792937 1.388767 2.429617 0.000000 30 C 2.418971 2.419478 1.406197 1.405028 0.000000 31 C 3.728178 3.730032 2.459705 2.460735 1.432278 32 H 6.832060 6.155028 8.101103 7.536996 8.417764 33 H 5.737426 4.920061 6.828961 6.155934 7.016960 34 H 7.088929 6.485863 8.300344 7.790202 8.618297 35 H 6.265332 4.727554 7.209855 5.916447 7.067712 36 H 7.719116 6.400073 8.782401 7.643906 8.757394 37 H 6.542142 5.591723 7.647129 6.848270 7.788498 38 H 6.968290 5.261030 7.813283 6.331107 7.542876 39 H 8.871320 7.075430 9.757693 8.151909 9.444657 40 H 11.180757 10.266056 12.418304 11.598635 12.618267 41 H 11.281304 9.550854 12.218141 10.634077 11.930829 42 H 9.191334 8.490320 10.293149 9.670488 10.518978 43 H 2.930780 4.329806 4.270018 5.333157 5.316495 44 H 9.627936 8.115782 10.317444 8.916947 9.997105 45 H 1.084711 3.408049 2.132910 3.877544 3.394832 46 H 3.396687 1.083349 3.877199 2.149685 3.404492 47 H 2.149381 3.878392 1.084489 3.411847 2.160464 48 H 3.877517 2.150172 3.411961 1.084588 2.159228 31 32 33 34 35 31 C 0.000000 32 H 9.821031 0.000000 33 H 8.332609 3.268760 0.000000 34 H 9.977726 2.631093 1.779311 0.000000 35 H 8.313096 3.063893 4.267126 4.763549 0.000000 36 H 10.040755 2.504048 4.731509 4.558107 1.775898 37 H 9.103319 2.482565 4.865197 4.903114 1.774249 38 H 8.706423 4.050769 2.605198 3.473416 3.495099 39 H 10.594551 4.317790 4.553243 4.597338 3.562739 40 H 13.977858 4.505870 6.160822 4.659593 6.479958 41 H 13.078765 5.804924 6.626870 6.133960 5.586650 42 H 11.783044 4.949607 3.596909 2.559715 6.876181 43 H 6.654828 5.163658 4.723486 5.438876 5.937394 44 H 10.961065 7.016774 4.777707 5.204032 7.174007 45 H 4.590685 6.867162 5.949136 7.117137 6.727850 46 H 4.607566 5.584826 4.428842 5.976926 3.873235 47 H 2.679852 8.980381 7.719529 9.141936 8.228120 48 H 2.681615 8.062911 6.639537 8.307133 6.133021 36 37 38 39 40 36 H 0.000000 37 H 1.772099 0.000000 38 H 4.004935 4.832121 0.000000 39 H 3.170429 4.718281 2.451236 0.000000 40 H 4.986613 6.178082 6.089610 4.956701 0.000000 41 H 4.538098 6.305123 4.812289 2.502815 4.302949 42 H 6.468219 7.227359 4.536245 5.386840 4.711050 43 H 6.827242 5.587375 6.720048 8.402115 9.377458 44 H 7.336352 8.394751 3.707926 4.753226 7.210614 45 H 8.027625 6.750125 7.501551 9.376895 11.219765 46 H 5.571542 4.981856 4.346252 6.057589 9.511342 47 H 9.767262 8.559631 8.844932 10.815207 13.320743 48 H 7.890292 7.263210 6.407447 8.122851 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272746 0.000000 43 H 10.532565 7.670617 0.000000 44 H 5.917022 4.170811 9.359685 0.000000 45 H 11.718418 9.246653 2.269481 10.115887 0.000000 46 H 8.533385 7.937240 4.799446 7.367549 4.300680 47 H 13.268742 11.107437 4.719942 11.245150 2.456070 48 H 10.577428 10.065276 6.354248 8.869307 4.962100 46 47 48 46 H 0.000000 47 H 4.961685 0.000000 48 H 2.482206 4.307209 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693636 0.0623440 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3038644821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000005 -0.000007 -0.000006 Rot= 1.000000 -0.000006 -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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3411 3230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 330 223. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 5 cycles NFock= 5 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000456 0.000001105 -0.000002848 2 9 -0.000000083 -0.000000876 -0.000001614 3 9 0.000001872 -0.000000055 0.000000750 4 8 0.000001699 -0.000001849 -0.000001614 5 7 -0.000001067 -0.000006048 -0.000002579 6 7 0.000005038 0.000002332 -0.000005316 7 7 0.000004775 0.000004630 0.000007040 8 7 -0.000001469 0.000002207 0.000001456 9 7 0.000002539 0.000001945 -0.000001279 10 6 0.000000934 0.000000331 -0.000000337 11 6 -0.000001239 -0.000000554 0.000000199 12 6 -0.000001416 -0.000001680 0.000002949 13 6 0.000000437 0.000000529 -0.000001674 14 6 0.000000826 -0.000000706 -0.000002104 15 6 -0.000002334 -0.000002995 0.000006780 16 6 -0.000003962 -0.000001619 0.000002390 17 6 0.000000582 -0.000000081 0.000000780 18 6 -0.000004794 -0.000000566 -0.000001913 19 6 0.000005818 -0.000000538 0.000004024 20 6 -0.000000330 0.000000604 0.000000456 21 6 0.000002239 0.000001435 0.000003016 22 6 0.000002233 -0.000001963 0.000000167 23 6 -0.000003063 0.000000732 -0.000004603 24 6 0.000000579 0.000001068 0.000000556 25 6 -0.000006626 -0.000002158 0.000000730 26 6 0.000001041 -0.000001167 0.000001871 27 6 0.000000582 0.000001721 -0.000003023 28 6 0.000002446 -0.000000211 0.000002172 29 6 -0.000001259 0.000001392 -0.000002047 30 6 0.000000174 0.000001089 -0.000001648 31 6 -0.000005360 0.000000257 0.000002821 32 1 -0.000000078 0.000000396 -0.000001752 33 1 -0.000000041 -0.000001120 0.000000908 34 1 0.000000721 -0.000000441 -0.000000200 35 1 0.000000308 0.000000657 -0.000001655 36 1 0.000000937 0.000000488 -0.000000412 37 1 0.000000018 0.000001040 -0.000001272 38 1 -0.000001828 0.000000649 -0.000000167 39 1 -0.000000393 0.000000990 -0.000000031 40 1 -0.000000913 -0.000001119 -0.000000746 41 1 -0.000000173 0.000001007 -0.000000278 42 1 0.000001038 -0.000001207 0.000000507 43 1 -0.000000259 -0.000001579 -0.000000610 44 1 0.000000172 -0.000000293 0.000002190 45 1 0.000000330 -0.000000196 -0.000001879 46 1 0.000000703 0.000001008 0.000000138 47 1 -0.000000324 -0.000000070 -0.000000387 48 1 -0.000000576 0.000001479 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007040 RMS 0.000002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005204 RMS 0.000001188 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= -1.69D-09 DEPred=-2.49D-09 R= 6.78D-01 Trust test= 6.78D-01 RLast= 6.86D-04 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00241 0.00305 0.00466 0.00643 Eigenvalues --- 0.00720 0.00955 0.01207 0.01286 0.01450 Eigenvalues --- 0.01633 0.01746 0.01898 0.01940 0.01994 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02128 Eigenvalues --- 0.02130 0.02133 0.02149 0.02162 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02244 Eigenvalues --- 0.02361 0.02417 0.02449 0.02834 0.03768 Eigenvalues --- 0.04657 0.04841 0.05115 0.05361 0.05527 Eigenvalues --- 0.05622 0.05762 0.05828 0.06416 0.07093 Eigenvalues --- 0.07516 0.08131 0.08321 0.09426 0.12858 Eigenvalues --- 0.14545 0.15232 0.15973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16007 0.16008 Eigenvalues --- 0.16057 0.16127 0.16214 0.16268 0.17230 Eigenvalues --- 0.18108 0.19102 0.20138 0.21364 0.21956 Eigenvalues --- 0.22428 0.22702 0.23476 0.23835 0.23966 Eigenvalues --- 0.24293 0.24598 0.24817 0.24995 0.25014 Eigenvalues --- 0.25230 0.25548 0.25773 0.25906 0.26233 Eigenvalues --- 0.26597 0.27395 0.27704 0.28634 0.30228 Eigenvalues --- 0.31026 0.31734 0.32676 0.34405 0.34509 Eigenvalues --- 0.34540 0.34649 0.34683 0.34855 0.35111 Eigenvalues --- 0.35229 0.35432 0.35451 0.35530 0.35597 Eigenvalues --- 0.35627 0.35661 0.35686 0.35926 0.36081 Eigenvalues --- 0.36341 0.40926 0.41152 0.41375 0.41870 Eigenvalues --- 0.42229 0.42590 0.43952 0.44131 0.45149 Eigenvalues --- 0.45645 0.46142 0.46588 0.46985 0.47107 Eigenvalues --- 0.47749 0.47939 0.48233 0.49283 0.51144 Eigenvalues --- 0.51489 0.52924 0.54082 0.54783 0.59628 Eigenvalues --- 0.61884 0.65354 1.26069 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.24590873D-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=T Rises=F RFO-DIIS coefs: 0.68134 0.31866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010354 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 3.34200 -0.00000 0.00001 -0.00003 -0.00002 3.34198 R2 3.26057 -0.00000 -0.00000 0.00000 0.00000 3.26057 R3 2.57572 -0.00000 0.00000 -0.00001 -0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 0.00000 -0.00001 0.00001 0.00001 2.67148 R6 1.84845 0.00000 -0.00000 0.00000 0.00000 1.84845 R7 2.57434 -0.00000 -0.00000 0.00000 0.00000 2.57434 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45366 0.00001 -0.00000 0.00001 0.00001 2.45367 R11 2.61622 -0.00000 0.00000 -0.00001 -0.00001 2.61621 R12 2.50825 0.00000 -0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00001 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00001 -0.00000 2.97175 R17 2.93934 0.00000 -0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00001 0.00000 2.90978 R20 2.85734 -0.00000 -0.00000 0.00001 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 -0.00001 0.00001 0.00001 2.64192 R25 2.64655 -0.00000 0.00000 -0.00001 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62218 -0.00000 0.00000 -0.00001 -0.00001 2.62217 R30 2.63552 0.00000 -0.00000 0.00001 0.00000 2.63553 R31 2.04686 0.00000 -0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R33 2.78619 0.00000 -0.00000 0.00001 0.00000 2.78619 R34 2.62641 0.00000 -0.00000 0.00001 0.00001 2.62642 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62456 -0.00000 0.00000 -0.00001 -0.00000 2.62455 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65806 0.00000 -0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 -0.00000 0.00001 0.00000 2.65735 R42 2.04291 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 -0.00000 0.00001 0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 0.00000 2.04958 R51 2.70661 -0.00000 0.00000 -0.00001 -0.00000 2.70661 A1 1.55612 -0.00000 -0.00000 0.00001 0.00000 1.55613 A2 1.87840 -0.00000 0.00000 -0.00001 -0.00001 1.87839 A3 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A4 1.90582 -0.00000 -0.00000 -0.00000 -0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00001 -0.00001 2.27700 A6 1.96440 -0.00000 0.00000 -0.00001 -0.00001 1.96439 A7 1.79170 0.00000 0.00001 -0.00001 -0.00000 1.79170 A8 1.79208 -0.00000 0.00000 -0.00001 -0.00001 1.79207 A9 1.87031 -0.00000 0.00000 -0.00001 -0.00000 1.87031 A10 1.90421 0.00000 0.00001 0.00000 0.00001 1.90422 A11 1.93145 -0.00000 0.00000 -0.00001 -0.00001 1.93145 A12 1.91948 -0.00000 -0.00001 -0.00000 -0.00001 1.91947 A13 1.90854 0.00000 -0.00000 0.00001 0.00000 1.90854 A14 1.92899 0.00000 -0.00000 0.00000 0.00000 1.92899 A15 1.94333 0.00000 0.00000 0.00000 0.00001 1.94334 A16 1.97764 -0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85246 -0.00000 -0.00000 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-0.00000 0.00000 3.14011 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 -0.00000 -0.00001 3.13788 D120 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 0.00000 0.00000 0.00000 0.00001 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000513 0.000006 NO RMS Displacement 0.000104 0.000004 NO Predicted change in Energy=-1.123682D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798370 2.573572 2 9 0 -3.572307 -1.095942 1.759681 3 9 0 -7.055194 -1.116375 -1.391762 4 8 0 -0.881688 0.251745 -1.296590 5 7 0 -2.100855 2.061812 0.695072 6 7 0 1.546232 -1.029828 0.246294 7 7 0 -1.783296 2.763927 -0.428315 8 7 0 -3.431099 3.812785 0.715435 9 7 0 8.647346 1.037912 -1.643409 10 6 0 -1.568014 -0.225736 -0.156641 11 6 0 -0.895565 -1.586836 0.253521 12 6 0 -1.421193 0.808174 0.996119 13 6 0 -3.056819 -0.468000 -0.479431 14 6 0 -0.814537 -2.554461 -0.941503 15 6 0 0.474559 -1.415545 0.869710 16 6 0 -3.985488 -0.887759 0.477600 17 6 0 -3.549186 -0.280399 -1.777028 18 6 0 2.658457 -1.001107 1.070192 19 6 0 -5.327567 -1.112586 0.206144 20 6 0 -4.888689 -0.493056 -2.101969 21 6 0 -3.084913 2.704297 1.356045 22 6 0 2.416300 -1.385676 2.367674 23 6 0 -5.756803 -0.905708 -1.099467 24 6 0 3.951664 -0.572752 0.506315 25 6 0 -2.611820 3.799152 -0.368183 26 6 0 5.139243 -0.613977 1.258940 27 6 0 4.010821 -0.107305 -0.819311 28 6 0 6.345893 -0.201121 0.711902 29 6 0 5.213361 0.307423 -1.376597 30 6 0 6.392710 0.264649 -0.614093 31 6 0 7.636232 0.691150 -1.182566 32 1 0 -1.540969 -2.026128 1.019256 33 1 0 -0.359509 1.019323 1.139388 34 1 0 -1.841222 0.425655 1.925533 35 1 0 -0.158866 -2.148429 -1.712465 36 1 0 -1.805003 -2.721174 -1.371861 37 1 0 -0.415308 -3.518366 -0.614524 38 1 0 -1.052790 1.212425 -1.364480 39 1 0 -2.850183 0.033534 -2.542576 40 1 0 -6.007867 -1.435820 0.984309 41 1 0 -5.258339 -0.344587 -3.109929 42 1 0 -3.504666 2.338174 2.282296 43 1 0 3.104598 -1.445499 3.197546 44 1 0 -2.617124 4.566067 -1.130089 45 1 0 5.127230 -0.977052 2.281010 46 1 0 3.098160 -0.075208 -1.402117 47 1 0 7.255148 -0.238551 1.301791 48 1 0 5.246859 0.665962 -2.399661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457559 0.000000 3 F 8.784487 4.697075 0.000000 4 O 4.674986 4.289112 6.324001 0.000000 5 N 5.155389 3.642798 6.245096 2.954561 0.000000 6 N 2.575858 5.337991 8.756441 3.149240 4.802175 7 N 6.021796 4.783982 6.616486 2.806752 1.362280 8 N 7.242234 5.020558 6.470778 4.819621 2.199061 9 N 9.388167 12.862903 15.851626 9.567697 11.047203 10 C 3.913747 2.906327 5.694551 1.413689 2.498441 11 C 2.854353 3.110377 6.392912 2.404873 3.867858 12 C 3.743316 2.972538 6.414658 2.420164 1.457456 13 C 5.060679 2.381945 4.152077 2.432483 2.948436 14 C 3.922584 4.126617 6.420018 2.829379 5.063888 15 C 1.768502 4.155878 7.867715 3.051576 4.330735 16 C 5.261354 1.363008 3.601371 3.752305 3.507008 17 C 6.304479 3.629595 3.624829 2.762163 3.700661 18 C 2.554217 6.269515 10.021454 4.438910 5.672146 19 C 6.561734 2.344076 2.353299 4.887275 4.552749 20 C 7.443161 4.124158 2.363613 4.154446 4.703489 21 C 6.040782 3.852570 6.157200 4.231511 1.348348 22 C 1.725421 6.026360 10.193875 5.194680 5.923467 23 C 7.528227 3.603184 1.347456 5.014509 5.039097 24 C 4.000364 7.645573 11.182537 5.224131 6.603752 25 C 7.163284 5.423310 6.704752 4.054552 2.099987 26 C 4.729098 8.739229 12.489312 6.597864 7.739303 27 C 4.998044 8.070467 11.126662 4.928829 6.659655 28 C 6.106560 10.013453 13.596037 7.515121 8.744638 29 C 6.318791 9.433644 12.350906 6.095828 7.801760 30 C 6.798244 10.333807 13.540980 7.306355 8.779770 31 C 8.226547 11.725267 14.803680 8.530008 10.010750 32 H 2.780846 2.353680 6.086652 3.314589 4.138819 33 H 3.351929 3.896304 7.469949 2.606883 2.077616 34 H 3.478457 2.310719 6.369286 3.366456 2.063601 35 H 4.396062 4.981476 6.980496 2.540917 5.224336 36 H 4.792158 3.946048 5.490017 3.113908 5.218878 37 H 3.806420 4.633749 7.103643 3.859593 5.974487 38 H 5.276022 4.630001 6.438394 0.978157 2.462042 39 H 6.520624 4.506284 4.508746 2.339887 3.893298 40 H 6.955247 2.578501 2.616229 5.859017 5.251840 41 H 8.399989 5.207719 2.603160 4.774818 5.498954 42 H 5.943836 3.474314 6.167566 4.903226 2.136900 43 H 2.457797 6.838912 11.153092 6.242465 6.757244 44 H 8.098479 6.428180 7.214921 4.653261 3.141503 45 H 4.459626 8.715955 12.724784 7.100441 7.999695 46 H 4.926669 7.452113 10.206603 3.994649 5.999567 47 H 6.805865 10.870997 14.588068 8.555704 9.653734 48 H 7.141064 9.908689 12.471291 6.240787 8.094113 6 7 8 9 10 6 N 0.000000 7 N 5.092488 0.000000 8 N 6.960231 2.263520 0.000000 9 N 7.633633 10.642080 12.615581 0.000000 10 C 3.241519 3.009691 4.532246 10.400042 0.000000 11 C 2.504532 4.492450 5.983160 10.077439 1.572582 12 C 3.570168 2.446447 3.625768 10.411309 1.555436 13 C 4.693656 3.474166 4.460147 11.857912 1.542538 14 C 3.050999 5.430203 7.080513 10.145198 2.570349 15 C 1.298424 4.924506 6.527894 8.895485 2.577042 16 C 5.538376 4.359489 4.739096 12.953586 2.585482 17 C 5.533422 3.768994 4.793795 12.268300 2.560017 18 C 1.384441 6.012501 7.770592 6.883895 4.468711 19 C 6.874415 5.290724 5.302382 14.259863 3.879737 20 C 6.871003 4.801305 5.348140 13.630055 3.857803 21 C 6.051673 2.209458 1.326262 12.223726 3.629641 22 C 2.320323 6.532485 7.996622 7.796698 4.857199 23 C 7.427031 5.450269 5.564796 14.544863 4.347095 24 C 2.462241 6.700501 8.589636 5.409712 5.570168 25 C 6.402033 1.327312 1.358540 11.662738 4.163412 26 C 3.756076 7.885341 9.661385 4.843465 6.865995 27 C 2.839148 6.478320 8.550130 4.846445 5.619302 28 C 4.892882 8.727847 10.568870 3.518434 7.961463 29 C 4.227275 7.475751 9.559856 3.520945 6.910832 30 C 5.089626 8.551489 10.529204 2.596307 7.988921 31 C 6.487797 9.674337 11.654734 1.164032 9.306522 32 H 3.334800 5.009871 6.144738 10.967219 2.150552 33 H 2.937429 2.743812 4.173467 9.426969 2.165721 34 H 4.051311 3.318353 3.932517 11.096047 2.198727 35 H 2.827607 5.330952 7.220684 9.365197 2.846583 36 H 4.087769 5.565706 7.049370 11.111079 2.785702 37 H 3.283515 6.432206 8.038007 10.195586 3.518494 38 H 3.791729 1.953766 4.091976 9.705715 1.947470 39 H 5.313850 3.614332 5.023429 11.576288 2.721005 40 H 7.600914 6.122122 5.853194 15.093028 4.741135 41 H 7.618135 5.378647 5.937674 14.050981 4.728059 42 H 6.403149 3.239104 2.152892 12.836403 4.033940 43 H 3.363209 7.399841 8.747901 7.766867 5.879770 44 H 7.109290 2.106054 2.153125 11.815230 5.000961 45 H 4.119029 8.312084 9.931695 5.643790 7.164699 46 H 2.457039 5.730409 7.888709 5.664868 4.831878 47 H 5.859345 9.679959 11.443470 3.498825 8.942896 48 H 4.855041 7.596758 9.742344 3.503367 7.229713 11 12 13 14 15 11 C 0.000000 12 C 2.561994 0.000000 13 C 2.541659 2.545809 0.000000 14 C 1.539787 3.928068 3.097524 0.000000 15 C 1.512041 2.924855 3.897262 2.497877 0.000000 16 C 3.175932 3.117798 1.398046 3.853139 4.508251 17 C 3.587703 3.661106 1.400492 3.653460 4.948162 18 C 3.693386 4.463466 5.945579 4.303662 2.231897 19 C 4.457556 4.424155 2.458008 4.874786 5.847801 20 C 4.763374 4.828549 2.447245 4.711135 6.200508 21 C 4.941926 2.548097 3.665137 6.171537 5.466211 22 C 3.934280 4.628228 6.237240 4.770222 2.452580 23 C 5.091773 5.111398 2.804630 5.212421 6.554957 24 C 4.958618 5.569062 7.078241 5.360971 3.596194 25 C 5.686907 3.496407 4.291734 6.627768 6.184753 26 C 6.194854 6.717953 8.379658 6.637387 4.749030 27 C 5.235704 5.800057 7.084994 5.411800 4.131517 28 C 7.387085 7.837542 9.481639 7.716456 5.997690 29 C 6.600339 7.063840 8.354763 6.686945 5.520032 30 C 7.569656 7.996579 9.478845 7.745901 6.328446 31 C 8.946682 9.316507 10.778653 9.055804 7.742064 32 H 1.093561 2.836926 2.640383 2.156714 2.111287 33 H 2.804315 1.091917 3.479682 4.160419 2.587852 34 H 2.782088 1.089291 2.839040 4.260876 3.141277 35 H 2.173295 4.203736 3.569642 1.090481 2.757893 36 H 2.180749 4.267428 2.727685 1.092715 3.453363 37 H 2.171395 4.724926 4.037395 1.093349 2.723357 38 H 3.237053 2.423132 2.761027 3.798040 3.772350 39 H 3.776809 3.894156 2.133261 3.661285 4.979702 40 H 5.166477 5.106195 3.433350 5.650733 6.483470 41 H 5.647104 5.736915 3.432411 5.415994 7.060496 42 H 5.131184 2.887215 3.962615 6.447290 5.649782 43 H 4.968759 5.514354 7.241459 5.806991 3.512382 44 H 6.537305 4.480265 5.094950 7.347571 7.024057 45 H 6.384090 6.907953 8.652042 6.940994 4.881741 46 H 4.579955 5.191960 6.236136 4.654896 3.720347 47 H 8.327717 8.744596 10.467190 8.689972 6.895535 48 H 7.060016 7.484280 8.597919 7.016969 6.147869 16 17 18 19 20 16 C 0.000000 17 C 2.375415 0.000000 18 C 6.671283 6.867381 0.000000 19 C 1.387592 2.790726 8.033405 0.000000 20 C 2.761474 1.394661 8.202447 2.429778 0.000000 21 C 3.805992 4.352023 6.840909 4.573879 5.043266 22 C 6.693519 7.347600 1.374770 8.044518 8.610305 23 C 2.371712 2.392420 8.690979 1.389843 1.388853 24 C 7.943452 7.846137 1.474391 9.299766 9.217447 25 C 4.956758 4.416586 7.272360 5.641836 5.158798 26 C 9.162214 9.209624 2.517894 10.531434 10.576850 27 C 8.138307 7.622394 2.489577 9.448155 8.999738 28 C 10.356824 10.203609 3.790189 11.719907 11.585289 29 C 9.459669 8.791366 3.771811 10.753263 10.159643 30 C 10.498897 10.024509 4.287610 11.829390 11.404291 31 C 11.845399 11.243259 5.719869 13.162146 12.614329 32 H 2.750445 3.860014 4.323014 3.979200 4.826964 33 H 4.150018 4.513181 3.632498 5.486127 5.771236 34 H 2.901628 4.138189 4.797330 4.180561 5.133406 35 H 4.585706 3.871430 4.122722 5.609768 5.026251 36 H 3.396532 3.027163 5.370730 4.181640 3.873846 37 H 4.567166 4.653712 4.315426 5.530964 5.601440 38 H 4.050277 2.937807 4.959910 5.113341 4.262239 39 H 3.355468 1.083154 6.668410 3.873821 2.151032 40 H 2.155723 3.873641 8.677645 1.082972 3.415623 41 H 3.845198 2.168398 8.976642 3.404550 1.083821 42 H 3.727569 4.830841 7.113654 4.420535 5.399368 43 H 7.614362 8.389082 2.218595 8.953253 9.637669 44 H 5.848188 4.977499 7.979124 6.432661 5.630212 45 H 9.289881 9.603812 2.749818 10.659560 10.943647 46 H 7.373713 6.661071 2.676367 8.640343 8.028334 47 H 11.289494 11.234523 4.665265 12.660534 12.614402 48 H 9.794330 8.868690 4.638838 11.035032 10.205943 21 22 23 24 25 21 C 0.000000 22 C 6.929259 0.000000 23 C 5.118659 8.891066 0.000000 24 C 7.808617 2.546143 9.846000 0.000000 25 C 2.096541 7.723299 5.706260 7.934583 0.000000 26 C 8.868884 3.039610 11.152175 1.406588 9.066543 27 C 7.936417 3.785975 9.804203 1.406209 7.702161 28 C 9.889210 4.425658 12.257763 2.431606 9.869619 29 C 9.059453 4.970885 11.040516 2.431449 8.628008 30 C 9.982919 5.237017 12.215400 2.813407 9.676504 31 C 11.200012 6.645683 13.488152 4.245682 10.739900 32 H 4.987395 4.229467 4.849493 5.704772 6.083222 33 H 3.211527 3.872702 6.152154 4.639148 3.882412 34 H 2.657686 4.647893 5.123956 6.047191 4.151558 35 H 6.444102 4.884753 5.766890 4.929726 6.572503 36 H 6.206076 5.795436 4.357388 6.425144 6.646275 37 H 7.052054 4.632481 5.965963 5.385477 7.644044 38 H 3.708970 5.719588 5.165700 5.633053 3.180304 39 H 4.731524 7.338975 3.378340 7.478531 4.354846 40 H 5.081576 8.537142 2.164758 10.008277 6.384928 41 H 5.827899 9.486206 2.145992 9.897142 5.629548 42 H 1.080824 6.995155 5.199156 8.199052 3.155420 43 H 7.676066 1.079825 9.863069 2.953292 8.538046 44 H 3.140999 8.543591 6.308633 8.499073 1.081059 45 H 9.046944 2.742923 11.397144 2.166786 9.472235 46 H 7.318709 4.048899 8.898971 2.148984 6.977359 47 H 10.750822 5.085908 13.248472 3.414306 10.791150 48 H 9.363683 5.911748 11.191122 3.414182 8.700724 26 27 28 29 30 26 C 0.000000 27 C 2.418508 0.000000 28 C 1.387698 2.793918 0.000000 29 C 2.792942 1.388766 2.429624 0.000000 30 C 2.418970 2.419475 1.406199 1.405029 0.000000 31 C 3.728172 3.730026 2.459702 2.460731 1.432276 32 H 6.832046 6.155045 8.101093 7.537012 8.417764 33 H 5.737441 4.919916 6.828956 6.155799 7.016886 34 H 7.088869 6.485724 8.300277 7.790069 8.618193 35 H 6.265281 4.727600 7.209816 5.916489 7.067710 36 H 7.719064 6.400112 8.782360 7.643943 8.757389 37 H 6.542047 5.591770 7.647049 6.848309 7.788473 38 H 6.968453 5.261088 7.813449 6.331179 7.542999 39 H 8.871399 7.075510 9.757792 8.152010 9.444762 40 H 11.180737 10.266065 12.418295 11.598652 12.618272 41 H 11.281369 9.550945 12.218231 10.634193 11.930939 42 H 9.191279 8.490164 10.293088 9.670339 10.518870 43 H 2.930768 4.329798 4.269999 5.333142 5.316472 44 H 9.628163 8.115826 10.317688 8.917024 9.997277 45 H 1.084710 3.408053 2.132911 3.877549 3.394832 46 H 3.396692 1.083348 3.877203 2.149683 3.404489 47 H 2.149381 3.878397 1.084489 3.411853 2.160468 48 H 3.877523 2.150171 3.411969 1.084589 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821031 0.000000 33 H 8.332529 3.268800 0.000000 34 H 9.977620 2.631108 1.779309 0.000000 35 H 8.313096 3.063897 4.267081 4.763534 0.000000 36 H 10.040753 2.504046 4.731506 4.558141 1.775898 37 H 9.103296 2.482564 4.865177 4.903104 1.774250 38 H 8.706545 4.050770 2.605241 3.473444 3.495073 39 H 10.594668 4.317742 4.553252 4.597364 3.562756 40 H 13.977868 4.505869 6.160822 4.659605 6.480062 41 H 13.078893 5.804876 6.626876 6.133991 5.586714 42 H 11.782936 4.949597 3.596890 2.559698 6.876198 43 H 6.654800 5.163660 4.723495 5.438784 5.937383 44 H 10.961252 7.016753 4.777734 5.204023 7.174026 45 H 4.590681 6.867130 5.949212 7.117112 6.727762 46 H 4.607560 5.584859 4.428625 5.976756 3.873342 47 H 2.679851 8.980364 7.719561 9.141891 8.228061 48 H 2.681615 8.062937 6.639359 8.306981 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004882 4.832101 0.000000 39 H 3.170392 4.718261 2.451187 0.000000 40 H 4.986756 6.178185 6.089564 4.956702 0.000000 41 H 4.538124 6.305146 4.812227 2.502815 4.302949 42 H 6.468286 7.227362 4.536296 5.386939 4.711031 43 H 6.827227 5.587343 6.720158 8.402140 9.377395 44 H 7.336339 8.394752 3.707963 4.753240 7.210441 45 H 8.027534 6.749973 7.501737 9.376961 11.219727 46 H 5.571630 4.981978 4.346240 6.057660 9.511362 47 H 9.767199 8.559519 8.845121 10.815309 13.320729 48 H 7.890362 7.263294 6.407480 8.122959 11.938910 41 42 43 44 45 41 H 0.000000 42 H 6.272853 0.000000 43 H 10.532568 7.670478 0.000000 44 H 5.916951 4.170805 9.359779 0.000000 45 H 11.718460 9.246640 2.269476 10.116165 0.000000 46 H 8.533479 7.937041 4.799442 7.367489 4.300683 47 H 13.268831 11.107408 4.719923 11.245450 2.456072 48 H 10.577564 10.065098 6.354233 8.869321 4.962105 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482203 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693693 0.0623438 0.0590650 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3047233785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000006 0.000011 0.000011 Rot= 1.000000 0.000003 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 99. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3461 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2264 2102. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000001466 -0.000000914 2 9 0.000000511 -0.000001188 -0.000000718 3 9 0.000001658 0.000000185 0.000000477 4 8 0.000000496 0.000001066 0.000001011 5 7 0.000002659 -0.000002044 0.000000324 6 7 0.000001780 0.000001873 -0.000002709 7 7 -0.000001540 -0.000000749 0.000002330 8 7 0.000000331 0.000000240 0.000002500 9 7 0.000001272 0.000001913 -0.000000523 10 6 0.000000215 0.000001207 -0.000002060 11 6 -0.000000032 -0.000000410 -0.000000079 12 6 -0.000000476 0.000000146 0.000002350 13 6 0.000000108 -0.000000163 0.000001498 14 6 0.000000282 0.000000545 -0.000000791 15 6 -0.000000867 -0.000001747 0.000001338 16 6 -0.000001376 -0.000000767 -0.000000760 17 6 -0.000000054 0.000000055 -0.000000044 18 6 -0.000000858 -0.000001803 -0.000001556 19 6 0.000002721 -0.000000493 0.000001360 20 6 0.000000639 0.000000652 0.000000111 21 6 -0.000002412 -0.000001016 0.000001516 22 6 0.000000467 0.000000173 -0.000000392 23 6 -0.000003210 -0.000000327 -0.000001731 24 6 -0.000000034 0.000000303 -0.000000267 25 6 -0.000000783 0.000001162 0.000000787 26 6 -0.000000434 -0.000000677 0.000000530 27 6 0.000000174 0.000000751 -0.000000025 28 6 0.000001884 0.000000527 0.000000070 29 6 -0.000000779 0.000001410 -0.000001269 30 6 0.000000073 0.000000726 -0.000000087 31 6 -0.000002101 0.000000659 0.000000902 32 1 -0.000000483 -0.000000151 -0.000001210 33 1 0.000000123 -0.000001086 0.000000451 34 1 0.000000743 -0.000001004 0.000000047 35 1 0.000000194 0.000000649 -0.000001118 36 1 0.000000183 0.000000595 -0.000000840 37 1 0.000000289 0.000000505 -0.000001320 38 1 -0.000000754 -0.000000301 0.000000724 39 1 -0.000000517 0.000000905 0.000000047 40 1 -0.000000380 -0.000000953 -0.000000636 41 1 -0.000000147 0.000000965 0.000000026 42 1 0.000000444 -0.000001963 0.000000867 43 1 -0.000000359 -0.000001158 -0.000000603 44 1 -0.000000195 0.000000159 0.000002151 45 1 0.000000302 -0.000000272 -0.000001400 46 1 -0.000000084 0.000000818 -0.000000040 47 1 -0.000000125 0.000000102 -0.000000675 48 1 -0.000000103 0.000001448 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003210 RMS 0.000001085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002218 RMS 0.000000449 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= -1.08D-09 DEPred=-1.12D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 3.74D-04 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00306 0.00478 0.00640 Eigenvalues --- 0.00683 0.00956 0.01215 0.01275 0.01455 Eigenvalues --- 0.01715 0.01765 0.01886 0.01930 0.01994 Eigenvalues --- 0.02017 0.02081 0.02088 0.02110 0.02128 Eigenvalues --- 0.02130 0.02133 0.02148 0.02162 0.02167 Eigenvalues --- 0.02190 0.02198 0.02227 0.02234 0.02244 Eigenvalues --- 0.02381 0.02443 0.02469 0.02843 0.03776 Eigenvalues --- 0.04787 0.04950 0.05193 0.05524 0.05592 Eigenvalues --- 0.05616 0.05830 0.05951 0.06400 0.07112 Eigenvalues --- 0.07466 0.08136 0.08297 0.09447 0.12789 Eigenvalues --- 0.14626 0.14963 0.15974 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16085 0.16197 0.16282 0.17234 Eigenvalues --- 0.18117 0.19184 0.20334 0.20468 0.21954 Eigenvalues --- 0.22426 0.22696 0.23362 0.23886 0.24028 Eigenvalues --- 0.24172 0.24575 0.24812 0.24972 0.25007 Eigenvalues --- 0.25158 0.25435 0.25759 0.25965 0.26392 Eigenvalues --- 0.26664 0.27422 0.27695 0.28777 0.30446 Eigenvalues --- 0.31247 0.31736 0.32954 0.34187 0.34420 Eigenvalues --- 0.34535 0.34648 0.34717 0.34824 0.35131 Eigenvalues --- 0.35218 0.35434 0.35451 0.35529 0.35548 Eigenvalues --- 0.35630 0.35664 0.35693 0.35907 0.36119 Eigenvalues --- 0.36245 0.40781 0.41145 0.41669 0.42126 Eigenvalues --- 0.42368 0.42583 0.43820 0.44125 0.45016 Eigenvalues --- 0.45685 0.46119 0.46371 0.46849 0.47104 Eigenvalues --- 0.47190 0.48016 0.48282 0.49333 0.50853 Eigenvalues --- 0.51512 0.53014 0.54595 0.54769 0.59417 Eigenvalues --- 0.61924 0.64278 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.81641349D-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= 9.92465032D-04 Quartic linear search produced a step of -0.04384. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00001 -0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57434 -0.00000 -0.00000 -0.00000 -0.00000 2.57434 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 -0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 -0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 -0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 -0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 -0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90978 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 -0.00000 0.00000 0.00000 2.59794 R33 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62642 0.00000 -0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 -0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 -0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R50 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 -0.00000 -0.00000 1.55612 A2 1.87839 -0.00000 0.00000 -0.00001 -0.00001 1.87838 A3 2.10012 0.00000 -0.00000 0.00001 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27700 A6 1.96439 -0.00000 0.00000 -0.00001 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90422 -0.00000 -0.00000 0.00000 -0.00000 1.90422 A11 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00001 -0.00001 1.91947 A13 1.90854 -0.00000 -0.00000 -0.00000 -0.00000 1.90854 A14 1.92899 0.00000 -0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 -0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 0.00000 0.00000 1.89870 A20 1.87019 0.00000 0.00000 0.00001 0.00001 1.87020 A21 1.95482 -0.00000 -0.00000 -0.00000 -0.00000 1.95481 A22 1.89040 0.00000 -0.00000 0.00000 0.00000 1.89041 A23 1.87389 0.00000 0.00000 0.00000 0.00000 1.87389 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89395 A25 1.94177 0.00000 0.00000 0.00000 0.00000 1.94177 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A28 2.10850 0.00000 -0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92447 0.00000 -0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91892 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 -0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 -0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 -0.00000 0.00000 0.00000 1.97864 A37 2.10727 0.00000 -0.00000 0.00000 0.00000 2.10727 A38 2.19677 -0.00000 0.00000 -0.00001 -0.00001 2.19676 A39 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 0.00000 2.16181 A42 2.13307 0.00000 -0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 -0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 -0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 -0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A48 2.04695 0.00000 -0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 -0.00000 0.00000 0.00000 2.11223 A50 2.12401 -0.00000 0.00000 -0.00001 -0.00001 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 -0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 -0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20892 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 -0.00000 -0.00000 -0.00000 2.10512 A59 2.25047 0.00000 -0.00000 0.00000 0.00000 2.25047 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 -0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 -0.00000 -0.00000 -0.00000 2.12852 A63 2.12632 0.00000 0.00000 -0.00000 0.00000 2.12632 A64 2.08701 -0.00000 -0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 -0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 -0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 -0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 -0.00000 0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 -0.00000 -0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 -0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 -0.00000 0.00000 0.00000 2.09028 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A81 2.08734 0.00000 -0.00000 0.00000 0.00000 2.08735 A82 2.09648 -0.00000 0.00000 -0.00000 -0.00000 2.09648 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 -0.00000 -0.00000 -0.00000 3.14056 A85 3.14114 0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00628 0.00000 0.00000 0.00001 0.00001 0.00629 D2 3.11565 0.00000 0.00000 0.00002 0.00003 3.11568 D3 -0.00380 -0.00000 -0.00000 -0.00002 -0.00002 -0.00382 D4 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78587 -0.00000 0.00000 -0.00003 -0.00003 -2.78589 D6 -0.70829 -0.00000 0.00000 -0.00004 -0.00003 -0.70832 D7 1.41775 0.00000 0.00000 -0.00003 -0.00003 1.41773 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00069 0.00000 0.00000 0.00000 0.00001 -0.00069 D10 -0.99502 0.00000 0.00000 0.00001 0.00001 -0.99502 D11 1.09304 -0.00000 -0.00000 0.00001 0.00001 1.09304 D12 -3.13157 0.00000 0.00000 0.00001 0.00001 -3.13156 D13 2.11964 -0.00000 -0.00000 0.00001 0.00001 2.11964 D14 -2.07549 -0.00000 -0.00000 0.00000 0.00000 -2.07548 D15 -0.01690 -0.00000 -0.00000 0.00000 0.00000 -0.01690 D16 -0.00414 -0.00000 -0.00000 -0.00001 -0.00001 -0.00415 D17 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D18 -3.12112 -0.00000 -0.00000 -0.00001 -0.00001 -3.12112 D19 0.02671 -0.00000 -0.00000 0.00000 -0.00000 0.02671 D20 -0.00691 0.00000 -0.00000 0.00000 0.00000 -0.00691 D21 -3.11433 -0.00000 -0.00000 -0.00001 -0.00001 -3.11435 D22 0.00396 -0.00000 -0.00000 -0.00002 -0.00002 0.00394 D23 -3.13387 0.00000 -0.00000 0.00000 0.00000 -3.13387 D24 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D25 -3.14103 -0.00000 -0.00000 -0.00000 -0.00000 -3.14103 D26 0.00688 0.00000 0.00000 0.00001 0.00001 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 -0.00000 0.00000 -0.00001 -0.00001 -0.00777 D29 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D30 -0.90956 -0.00000 -0.00000 -0.00001 -0.00002 -0.90957 D31 1.26242 -0.00000 -0.00000 -0.00002 -0.00002 1.26240 D32 -2.97309 -0.00000 -0.00000 -0.00001 -0.00002 -2.97310 D33 -2.97726 0.00000 -0.00000 -0.00001 -0.00001 -2.97728 D34 -0.80529 -0.00000 -0.00000 -0.00001 -0.00002 -0.80530 D35 1.24239 0.00000 -0.00000 -0.00001 -0.00001 1.24238 D36 1.18471 -0.00000 -0.00000 -0.00001 -0.00001 1.18470 D37 -2.92650 -0.00000 -0.00000 -0.00001 -0.00001 -2.92651 D38 -0.87882 -0.00000 -0.00000 -0.00001 -0.00001 -0.87883 D39 1.15572 0.00000 -0.00000 0.00001 0.00001 1.15574 D40 -0.93026 -0.00000 -0.00000 0.00001 0.00001 -0.93025 D41 -3.03006 0.00000 -0.00000 0.00002 0.00002 -3.03005 D42 -3.08075 0.00000 -0.00000 0.00001 0.00001 -3.08074 D43 1.11645 0.00000 -0.00000 0.00001 0.00001 1.11646 D44 -0.98335 0.00000 -0.00000 0.00002 0.00001 -0.98334 D45 -0.97180 -0.00000 -0.00000 0.00001 0.00001 -0.97180 D46 -3.05778 -0.00000 -0.00000 0.00001 0.00001 -3.05778 D47 1.12560 -0.00000 -0.00000 0.00001 0.00001 1.12561 D48 -3.09332 -0.00000 -0.00000 0.00001 0.00001 -3.09331 D49 0.05498 0.00000 -0.00000 0.00002 0.00002 0.05499 D50 1.13355 -0.00000 -0.00000 0.00000 0.00000 1.13355 D51 -2.00134 -0.00000 -0.00000 0.00001 0.00001 -2.00133 D52 -0.98190 0.00000 -0.00000 0.00001 0.00001 -0.98189 D53 2.16639 0.00000 -0.00000 0.00002 0.00002 2.16641 D54 1.12642 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97750 -0.00000 0.00000 -0.00001 -0.00001 -0.97750 D56 -3.06580 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10022 0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01191 0.00000 0.00000 -0.00000 -0.00000 1.01191 D60 -3.12127 -0.00000 0.00000 -0.00001 -0.00001 -3.12128 D61 1.05800 -0.00000 0.00000 -0.00001 -0.00001 1.05799 D62 -1.03031 -0.00000 0.00000 -0.00001 -0.00001 -1.03031 D63 1.96597 -0.00000 0.00000 -0.00002 -0.00002 1.96595 D64 -1.21212 -0.00000 0.00000 0.00000 0.00000 -1.21212 D65 -2.13127 -0.00000 0.00000 -0.00002 -0.00002 -2.13129 D66 0.97382 0.00000 0.00000 0.00000 0.00000 0.97382 D67 -0.07131 -0.00000 0.00000 -0.00001 -0.00001 -0.07132 D68 3.03378 0.00000 0.00000 0.00001 0.00001 3.03379 D69 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D70 -3.14001 0.00000 0.00000 0.00001 0.00001 -3.14000 D71 3.13609 -0.00000 0.00000 -0.00001 -0.00001 3.13608 D72 -0.00483 -0.00000 -0.00000 -0.00000 -0.00000 -0.00483 D73 3.13961 -0.00000 -0.00000 -0.00000 -0.00000 3.13961 D74 0.00598 -0.00000 -0.00000 -0.00001 -0.00001 0.00597 D75 0.00428 0.00000 -0.00000 0.00000 0.00000 0.00428 D76 -3.12936 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13903 D78 0.00276 0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 -0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 0.00000 -0.00000 -0.00000 -0.00000 -0.00813 D85 0.00089 0.00000 0.00000 0.00002 0.00003 0.00092 D86 -3.13665 0.00000 -0.00000 0.00002 0.00002 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00084 -0.00000 -0.00000 -0.00001 -0.00001 0.00083 D89 -3.05838 -0.00000 -0.00001 0.00001 0.00000 -3.05838 D90 0.08413 -0.00000 -0.00001 0.00001 0.00000 0.08413 D91 0.08748 0.00000 -0.00001 0.00003 0.00003 0.08750 D92 -3.05320 0.00000 -0.00001 0.00003 0.00002 -3.05317 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 -0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14111 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 -0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 0.00000 0.00000 -3.13687 D102 0.01121 -0.00000 -0.00000 0.00000 0.00000 0.01121 D103 0.00381 0.00000 -0.00000 0.00000 0.00000 0.00381 D104 -3.13129 -0.00000 -0.00000 0.00000 0.00000 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 0.00000 0.00000 -0.00000 -0.00000 -0.00310 D108 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13324 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13788 0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 -0.00000 0.00000 0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.605138D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798341 2.573584 2 9 0 -3.572322 -1.095930 1.759667 3 9 0 -7.055173 -1.116380 -1.391813 4 8 0 -0.881665 0.251753 -1.296571 5 7 0 -2.100854 2.061804 0.695097 6 7 0 1.546228 -1.029839 0.246290 7 7 0 -1.783305 2.763928 -0.428287 8 7 0 -3.431098 3.812780 0.715481 9 7 0 8.647337 1.037893 -1.643435 10 6 0 -1.568007 -0.225732 -0.156634 11 6 0 -0.895569 -1.586835 0.253533 12 6 0 -1.421189 0.808167 0.996137 13 6 0 -3.056810 -0.467992 -0.479439 14 6 0 -0.814547 -2.554467 -0.941484 15 6 0 0.474557 -1.415548 0.869717 16 6 0 -3.985490 -0.887749 0.477582 17 6 0 -3.549162 -0.280401 -1.777044 18 6 0 2.658452 -1.001103 1.070188 19 6 0 -5.327564 -1.112579 0.206112 20 6 0 -4.888661 -0.493061 -2.102000 21 6 0 -3.084913 2.704283 1.356077 22 6 0 2.416293 -1.385630 2.367683 23 6 0 -5.756787 -0.905708 -1.099507 24 6 0 3.951659 -0.572752 0.506306 25 6 0 -2.611828 3.799154 -0.368143 26 6 0 5.139238 -0.613965 1.258933 27 6 0 4.010814 -0.107321 -0.819326 28 6 0 6.345888 -0.201113 0.711891 29 6 0 5.213353 0.307402 -1.376617 30 6 0 6.392701 0.264641 -0.614111 31 6 0 7.636222 0.691137 -1.182589 32 1 0 -1.540980 -2.026114 1.019269 33 1 0 -0.359505 1.019314 1.139408 34 1 0 -1.841217 0.425639 1.925546 35 1 0 -0.158877 -2.148446 -1.712452 36 1 0 -1.805016 -2.721179 -1.371837 37 1 0 -0.415323 -3.518371 -0.614496 38 1 0 -1.052786 1.212430 -1.364467 39 1 0 -2.850151 0.033525 -2.542588 40 1 0 -6.007876 -1.435811 0.984268 41 1 0 -5.258298 -0.344599 -3.109966 42 1 0 -3.504659 2.338149 2.282327 43 1 0 3.104586 -1.445422 3.197561 44 1 0 -2.617132 4.566075 -1.130043 45 1 0 5.127227 -0.977030 2.281006 46 1 0 3.098153 -0.075236 -1.402132 47 1 0 7.255144 -0.238533 1.301779 48 1 0 5.246850 0.665928 -2.399686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457573 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289112 6.324007 0.000000 5 N 5.155355 3.642775 6.245104 2.954564 0.000000 6 N 2.575861 5.337999 8.756425 3.149216 4.802176 7 N 6.021771 4.783955 6.616477 2.806759 1.362280 8 N 7.242197 5.020528 6.470799 4.819634 2.199063 9 N 9.388164 12.862906 15.851594 9.567664 11.047205 10 C 3.913735 2.906326 5.694552 1.413688 2.498438 11 C 2.854352 3.110375 6.392904 2.404874 3.867849 12 C 3.743286 2.972530 6.414668 2.420164 1.457455 13 C 5.060677 2.381944 4.152077 2.432487 2.948433 14 C 3.922589 4.126605 6.419992 2.829393 5.063886 15 C 1.768500 4.155887 7.867710 3.051563 4.330729 16 C 5.261363 1.363007 3.601370 3.752308 3.506997 17 C 6.304473 3.629594 3.624828 2.762170 3.700676 18 C 2.554217 6.269523 10.021440 4.438877 5.672133 19 C 6.561743 2.344075 2.353298 4.887278 4.552743 20 C 7.443160 4.124158 2.363613 4.154454 4.703504 21 C 6.040744 3.852541 6.157218 4.231518 1.348349 22 C 1.725421 6.026369 10.193870 5.194642 5.923425 23 C 7.528234 3.603186 1.347454 5.014516 5.039104 24 C 4.000363 7.645581 11.182519 5.224097 6.603745 25 C 7.163255 5.423281 6.704752 4.054565 2.099990 26 C 4.729096 8.739239 12.489297 6.597828 7.739289 27 C 4.998044 8.070471 11.126636 4.928798 6.659660 28 C 6.106559 10.013462 13.596019 7.515086 8.744629 29 C 6.318791 9.433647 12.350875 6.095797 7.801766 30 C 6.798241 10.333811 13.540951 7.306320 8.779767 31 C 8.226543 11.725269 14.803648 8.529973 10.010749 32 H 2.780853 2.353674 6.086646 3.314588 4.138795 33 H 3.351892 3.896302 7.469956 2.606874 2.077618 34 H 3.478423 2.310717 6.369304 3.366455 2.063602 35 H 4.396067 4.981466 6.980463 2.540932 5.224345 36 H 4.792160 3.946026 5.489984 3.113932 5.218876 37 H 3.806426 4.633736 7.103618 3.859603 5.974479 38 H 5.276005 4.629989 6.438381 0.978157 2.462049 39 H 6.520613 4.506284 4.508744 2.339897 3.893323 40 H 6.955265 2.578505 2.616224 5.859022 5.251833 41 H 8.399985 5.207720 2.603163 4.774826 5.498976 42 H 5.943791 3.474284 6.167596 4.903229 2.136898 43 H 2.457795 6.838917 11.153086 6.242421 6.757187 44 H 8.098450 6.428151 7.214917 4.653273 3.141505 45 H 4.459624 8.715967 12.724775 7.100404 7.999674 46 H 4.926668 7.452115 10.206572 3.994623 5.999582 47 H 6.805864 10.871008 14.588051 8.555668 9.653720 48 H 7.141064 9.908690 12.471255 6.240760 8.094128 6 7 8 9 10 6 N 0.000000 7 N 5.092496 0.000000 8 N 6.960235 2.263519 0.000000 9 N 7.633631 10.642090 12.615588 0.000000 10 C 3.241512 3.009687 4.532248 10.400027 0.000000 11 C 2.504530 4.492448 5.983155 10.077437 1.572581 12 C 3.570169 2.446449 3.625769 10.411308 1.555436 13 C 4.693646 3.474153 4.460150 11.857893 1.542539 14 C 3.050994 5.430211 7.080516 10.145198 2.570350 15 C 1.298427 4.924508 6.527890 8.895484 2.577039 16 C 5.538375 4.359468 4.739084 12.953576 2.585483 17 C 5.533402 3.768997 4.793825 12.268265 2.560018 18 C 1.384440 6.012495 7.770580 6.883893 4.468697 19 C 6.874408 5.290704 5.302378 14.259846 3.879736 20 C 6.870983 4.801305 5.348173 13.630016 3.857805 21 C 6.051674 2.209456 1.326263 12.223731 3.629640 22 C 2.320325 6.532450 7.996575 7.796694 4.857179 23 C 7.427019 5.450259 5.564813 14.544835 4.347097 24 C 2.462241 6.700501 8.589630 5.409709 5.570155 25 C 6.402041 1.327313 1.358540 11.662749 4.163413 26 C 3.756077 7.885333 9.661370 4.843463 6.865981 27 C 2.839148 6.478333 8.550139 4.846443 5.619291 28 C 4.892883 8.727843 10.568860 3.518432 7.961449 29 C 4.227274 7.475766 9.559868 3.520945 6.910820 30 C 5.089623 8.551494 10.529204 2.596307 7.988906 31 C 6.487794 9.674344 11.654737 1.164033 9.306506 32 H 3.334804 5.009855 6.144714 10.967221 2.150547 33 H 2.937432 2.743821 4.173469 9.426970 2.165719 34 H 4.051309 3.318355 3.932518 11.096046 2.198727 35 H 2.827603 5.330972 7.220700 9.365197 2.846585 36 H 4.087763 5.565713 7.049373 11.111079 2.785705 37 H 3.283509 6.432210 8.038004 10.195590 3.518493 38 H 3.791726 1.953775 4.091989 9.705703 1.947465 39 H 5.313825 3.614350 5.023473 11.576245 2.721008 40 H 7.600915 6.122100 5.853182 15.093021 4.741137 41 H 7.618109 5.378654 5.937720 14.050931 4.728060 42 H 6.403144 3.239101 2.152894 12.836404 4.033935 43 H 3.363211 7.399789 8.747832 7.766864 5.879744 44 H 7.109298 2.106054 2.153127 11.815240 5.000960 45 H 4.119030 8.312069 9.931670 5.643787 7.164684 46 H 2.457037 5.730433 7.888730 5.664867 4.831869 47 H 5.859346 9.679952 11.443454 3.498821 8.942881 48 H 4.855040 7.596782 9.742367 3.503368 7.229703 11 12 13 14 15 11 C 0.000000 12 C 2.561986 0.000000 13 C 2.541657 2.545813 0.000000 14 C 1.539786 3.928065 3.097516 0.000000 15 C 1.512041 2.924850 3.897260 2.497874 0.000000 16 C 3.175930 3.117799 1.398046 3.853126 4.508255 17 C 3.587696 3.661117 1.400492 3.653444 4.948153 18 C 3.693382 4.463454 5.945567 4.303660 2.231894 19 C 4.457550 4.424158 2.458007 4.874766 5.847801 20 C 4.763367 4.828562 2.447246 4.711114 6.200500 21 C 4.941915 2.548095 3.665138 6.171531 5.466204 22 C 3.934278 4.628191 6.237228 4.770230 2.452577 23 C 5.091767 5.111408 2.804631 5.212399 6.554954 24 C 4.958616 5.569054 7.078227 5.360971 3.596194 25 C 5.686906 3.496410 4.291728 6.627778 6.184755 26 C 6.194853 6.717941 8.379645 6.637390 4.749028 27 C 5.235702 5.800059 7.084978 5.411798 4.131518 28 C 7.387084 7.837533 9.481625 7.716460 5.997690 29 C 6.600337 7.063843 8.354744 6.686944 5.520033 30 C 7.569653 7.996574 9.478826 7.745901 6.328444 31 C 8.946678 9.316504 10.778633 9.055804 7.742062 32 H 1.093560 2.836906 2.640381 2.156714 2.111290 33 H 2.804309 1.091917 3.479683 4.160419 2.587846 34 H 2.782073 1.089290 2.839049 4.260862 3.141267 35 H 2.173296 4.203742 3.569630 1.090481 2.757893 36 H 2.180747 4.267424 2.727675 1.092715 3.453360 37 H 2.171392 4.724917 4.037388 1.093348 2.723351 38 H 3.237054 2.423138 2.761014 3.798050 3.772350 39 H 3.776804 3.894172 2.133263 3.661273 4.979691 40 H 5.166475 5.106199 3.433351 5.650714 6.483477 41 H 5.647095 5.736929 3.432412 5.415972 7.060485 42 H 5.131165 2.887209 3.962619 6.447275 5.649767 43 H 4.968756 5.514306 7.241443 5.807003 3.512378 44 H 6.537306 4.480268 5.094942 7.347584 7.024059 45 H 6.384088 6.907935 8.652031 6.940996 4.881738 46 H 4.579953 5.191969 6.236119 4.654891 3.720348 47 H 8.327716 8.744584 10.467176 8.689977 6.895535 48 H 7.060015 7.484290 8.597900 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375415 0.000000 18 C 6.671282 6.867358 0.000000 19 C 1.387591 2.790725 8.033400 0.000000 20 C 2.761475 1.394661 8.202427 2.429778 0.000000 21 C 3.805980 4.352047 6.840896 4.573876 5.043294 22 C 6.693519 7.347581 1.374771 8.044518 8.610291 23 C 2.371713 2.392420 8.690968 1.389845 1.388853 24 C 7.943449 7.846111 1.474391 9.299759 9.217422 25 C 4.956739 4.416602 7.272353 5.641819 5.158812 26 C 9.162212 9.209599 2.517896 10.531429 10.576826 27 C 8.138300 7.622363 2.489577 9.448142 8.999706 28 C 10.356821 10.203582 3.790190 11.719900 11.585262 29 C 9.459659 8.791332 3.771811 10.753247 10.159606 30 C 10.498888 10.024476 4.287608 11.829375 11.404256 31 C 11.845389 11.243223 5.719866 13.162129 12.614291 32 H 2.750442 3.860009 4.323017 3.979195 4.826960 33 H 4.150020 4.513187 3.632485 5.486130 5.771244 34 H 2.901637 4.138205 4.797318 4.180572 5.133425 35 H 4.585692 3.871407 4.122721 5.609745 5.026222 36 H 3.396510 3.027149 5.370726 4.181610 3.873824 37 H 4.567154 4.653698 4.315425 5.530944 5.601421 38 H 4.050265 2.937797 4.959896 5.113327 4.262228 39 H 3.355468 1.083154 6.668382 3.873820 2.151031 40 H 2.155724 3.873640 8.677649 1.082972 3.415621 41 H 3.845199 2.168398 8.976615 3.404551 1.083821 42 H 3.727562 4.830868 7.113636 4.420541 5.399402 43 H 7.614359 8.389060 2.218597 8.953252 9.637652 44 H 5.848167 4.977512 7.979116 6.432641 5.630222 45 H 9.289883 9.603790 2.749820 10.659560 10.943627 46 H 7.373704 6.661039 2.676365 8.640326 8.028299 47 H 11.289492 11.234497 4.665267 12.660529 12.614377 48 H 9.794319 8.868655 4.638838 11.035012 10.205903 21 22 23 24 25 21 C 0.000000 22 C 6.929214 0.000000 23 C 5.118675 8.891061 0.000000 24 C 7.808611 2.546143 9.845984 0.000000 25 C 2.096542 7.723259 5.706259 7.934581 0.000000 26 C 8.868871 3.039609 11.152162 1.406588 9.066533 27 C 7.936425 3.785974 9.804180 1.406210 7.702175 28 C 9.889201 4.425657 12.257746 2.431607 9.869614 29 C 9.059463 4.970884 11.040489 2.431449 8.628024 30 C 9.982919 5.237013 12.215375 2.813405 9.676509 31 C 11.200014 6.645679 13.488124 4.245679 10.739907 32 H 4.987366 4.229474 4.849489 5.704776 6.083205 33 H 3.211528 3.872657 6.152162 4.639141 3.882419 34 H 2.657685 4.647857 5.123975 6.047184 4.151561 35 H 6.444109 4.884761 5.766862 4.929727 6.572525 36 H 6.206069 5.795442 4.357360 6.425144 6.646284 37 H 7.052041 4.632497 5.965943 5.385481 7.644050 38 H 3.708979 5.719560 5.165688 5.633040 3.180317 39 H 4.731558 7.338950 3.378339 7.478499 4.354878 40 H 5.081568 8.537153 2.164756 10.008279 6.384906 41 H 5.827935 9.486187 2.145992 9.897110 5.629573 42 H 1.080824 6.995104 5.199182 8.199040 3.155420 43 H 7.676002 1.079824 9.863063 2.953293 8.537987 44 H 3.141001 8.543551 6.308627 8.499071 1.081059 45 H 9.046922 2.742923 11.397136 2.166786 9.472217 46 H 7.318726 4.048897 8.898945 2.148983 6.977385 47 H 10.750809 5.085908 13.248458 3.414307 10.791139 48 H 9.363702 5.911746 11.191091 3.414182 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.418510 0.000000 28 C 1.387698 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406200 1.405029 0.000000 31 C 3.728170 3.730024 2.459700 2.460730 1.432275 32 H 6.832051 6.155048 8.101098 7.537014 8.417766 33 H 5.737427 4.919923 6.828946 6.155806 7.016883 34 H 7.088858 6.485726 8.300269 7.790072 8.618189 35 H 6.265284 4.727599 7.209820 5.916488 7.067710 36 H 7.719065 6.400110 8.782363 7.643941 8.757388 37 H 6.542053 5.591771 7.647057 6.848311 7.788477 38 H 6.968437 5.261081 7.813434 6.331171 7.542985 39 H 8.871366 7.075472 9.757756 8.151968 9.444721 40 H 11.180743 10.266060 12.418299 11.598644 12.618267 41 H 11.281339 9.550904 12.218196 10.634147 11.930895 42 H 9.191260 8.490165 10.293075 9.670343 10.518865 43 H 2.930769 4.329797 4.270000 5.333141 5.316470 44 H 9.628152 8.115840 10.317681 8.917039 9.997281 45 H 1.084709 3.408054 2.132910 3.877550 3.394831 46 H 3.396693 1.083348 3.877205 2.149682 3.404488 47 H 2.149382 3.878399 1.084488 3.411856 2.160469 48 H 3.877525 2.150171 3.411972 1.084588 2.159233 31 32 33 34 35 31 C 0.000000 32 H 9.821032 0.000000 33 H 8.332528 3.268784 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313096 3.063898 4.267091 4.763530 0.000000 36 H 10.040752 2.504040 4.731505 4.558126 1.775899 37 H 9.103300 2.482564 4.865170 4.903081 1.774250 38 H 8.706532 4.050765 2.605249 3.473449 3.495090 39 H 10.594624 4.317739 4.553261 4.597382 3.562735 40 H 13.977860 4.505867 6.160828 4.659619 6.480041 41 H 13.078845 5.804871 6.626886 6.134011 5.586681 42 H 11.782933 4.949560 3.596885 2.559692 6.876194 43 H 6.654797 5.163666 4.723436 5.438737 5.937395 44 H 10.961258 7.016738 4.777741 5.204026 7.174052 45 H 4.590679 6.867135 5.949190 7.117095 6.727765 46 H 4.607559 5.584860 4.428641 5.976763 3.873338 47 H 2.679849 8.980370 7.719548 9.141881 8.228066 48 H 2.681615 8.062938 6.639374 8.306989 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772096 0.000000 38 H 4.004895 4.832110 0.000000 39 H 3.170388 4.718251 2.451184 0.000000 40 H 4.986725 6.178167 6.089552 4.956701 0.000000 41 H 4.538103 6.305125 4.812217 2.502812 4.302948 42 H 6.468269 7.227337 4.536301 5.386973 4.711033 43 H 6.827236 5.587366 6.720120 8.402112 9.377405 44 H 7.336353 8.394761 3.707974 4.753271 7.210415 45 H 8.027535 6.749979 7.501718 9.376931 11.219738 46 H 5.571625 4.981974 4.346240 6.057622 9.511352 47 H 9.767203 8.559528 8.845104 10.815274 13.320735 48 H 7.890360 7.263295 6.407477 8.122916 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272896 0.000000 43 H 10.532547 7.670409 0.000000 44 H 5.916973 4.170807 9.359718 0.000000 45 H 11.718433 9.246613 2.269480 10.116144 0.000000 46 H 8.533436 7.937051 4.799440 7.367516 4.300684 47 H 13.268797 11.107390 4.719926 11.245437 2.456073 48 H 10.577513 10.065111 6.354232 8.869349 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482204 4.307219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623439 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064565176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3356. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1679 1520. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3356. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2088 121. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000000401 -0.000000726 2 9 0.000000322 -0.000001109 -0.000000148 3 9 0.000000766 0.000000169 0.000000148 4 8 -0.000000597 0.000000826 0.000000998 5 7 0.000000679 -0.000000007 0.000000090 6 7 0.000000541 -0.000000249 -0.000000994 7 7 -0.000000377 -0.000000714 0.000001568 8 7 -0.000000606 -0.000000905 0.000002370 9 7 0.000000130 0.000001619 0.000000013 10 6 0.000000272 0.000000442 -0.000001068 11 6 0.000000573 -0.000000917 -0.000001029 12 6 -0.000000463 0.000000148 0.000000867 13 6 0.000000280 -0.000000241 0.000001045 14 6 -0.000000040 0.000000515 -0.000000675 15 6 -0.000000740 -0.000000617 -0.000000297 16 6 -0.000000155 -0.000000614 -0.000001082 17 6 0.000000107 0.000000458 0.000000154 18 6 0.000000021 0.000000801 -0.000000173 19 6 0.000000728 -0.000000458 -0.000000021 20 6 0.000000254 0.000000500 0.000000042 21 6 -0.000001064 -0.000000130 0.000001799 22 6 0.000000729 -0.000001491 -0.000001108 23 6 -0.000001422 -0.000000410 -0.000000278 24 6 0.000000123 0.000000019 -0.000000299 25 6 0.000000301 -0.000000422 0.000001906 26 6 -0.000000522 -0.000000226 -0.000000543 27 6 0.000000057 0.000000457 0.000000434 28 6 0.000000610 0.000000493 -0.000000802 29 6 -0.000000128 0.000001224 -0.000000389 30 6 -0.000000074 0.000000725 0.000000223 31 6 -0.000000289 0.000001143 -0.000000060 32 1 -0.000000149 -0.000000646 -0.000000854 33 1 -0.000000050 -0.000000671 0.000000363 34 1 0.000000293 -0.000000897 0.000000327 35 1 0.000000141 0.000000721 -0.000000923 36 1 0.000000099 0.000000418 -0.000001152 37 1 0.000000408 0.000000167 -0.000001561 38 1 -0.000000394 0.000000218 0.000000524 39 1 -0.000000258 0.000001000 0.000000088 40 1 0.000000018 -0.000000928 -0.000000480 41 1 -0.000000083 0.000000940 0.000000167 42 1 -0.000000007 -0.000001695 0.000001306 43 1 0.000000099 -0.000001439 -0.000000763 44 1 -0.000000440 0.000000212 0.000002228 45 1 0.000000177 -0.000000563 -0.000000774 46 1 -0.000000275 0.000000908 -0.000000106 47 1 -0.000000012 0.000000106 -0.000000633 48 1 -0.000000026 0.000001523 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002370 RMS 0.000000745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000963 RMS 0.000000228 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 18 19 DE= -1.84D-10 DEPred=-1.61D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.16D-04 DXMaxT set to 2.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00241 0.00321 0.00477 0.00610 Eigenvalues --- 0.00650 0.00955 0.01198 0.01275 0.01456 Eigenvalues --- 0.01744 0.01837 0.01885 0.01994 0.02017 Eigenvalues --- 0.02081 0.02082 0.02105 0.02111 0.02126 Eigenvalues --- 0.02130 0.02139 0.02161 0.02165 0.02171 Eigenvalues --- 0.02193 0.02205 0.02227 0.02236 0.02263 Eigenvalues --- 0.02385 0.02446 0.02683 0.02882 0.03793 Eigenvalues --- 0.04783 0.04870 0.05190 0.05523 0.05599 Eigenvalues --- 0.05633 0.05806 0.05955 0.06413 0.07148 Eigenvalues --- 0.07799 0.08141 0.08271 0.09437 0.12614 Eigenvalues --- 0.14645 0.14848 0.15629 0.15975 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16015 0.16087 0.16153 0.16343 0.17246 Eigenvalues --- 0.18112 0.18812 0.19886 0.20769 0.21950 Eigenvalues --- 0.22425 0.22705 0.23053 0.23886 0.24051 Eigenvalues --- 0.24177 0.24526 0.24705 0.24968 0.25002 Eigenvalues --- 0.25147 0.25654 0.25759 0.26095 0.26373 Eigenvalues --- 0.26729 0.27425 0.28498 0.28835 0.30440 Eigenvalues --- 0.31282 0.31717 0.32955 0.34202 0.34427 Eigenvalues --- 0.34538 0.34655 0.34713 0.34823 0.35131 Eigenvalues --- 0.35211 0.35432 0.35436 0.35465 0.35532 Eigenvalues --- 0.35629 0.35668 0.35701 0.35927 0.36083 Eigenvalues --- 0.36294 0.40742 0.41142 0.41835 0.42016 Eigenvalues --- 0.42391 0.42604 0.44013 0.44210 0.45051 Eigenvalues --- 0.45721 0.46112 0.46459 0.46823 0.47111 Eigenvalues --- 0.47174 0.48021 0.48983 0.49788 0.50592 Eigenvalues --- 0.51679 0.53069 0.54286 0.55150 0.59399 Eigenvalues --- 0.61983 0.63523 1.25314 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.72259416D-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= 1.04698929D-03 Quartic linear search produced a step of -0.05112. Iteration 1 RMS(Cart)= 0.00004177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57434 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 -0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 -0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 -0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 -0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62216 R30 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 -0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55612 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 -0.00000 0.00000 0.00000 1.87031 A10 1.90422 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90854 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 -0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 -0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 -0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 -0.00000 0.00000 0.00000 1.89041 A23 1.87389 0.00000 -0.00000 0.00000 0.00000 1.87390 A24 1.89395 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94177 0.00000 -0.00000 0.00000 0.00000 1.94177 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 -0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 -0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 0.00000 0.00000 1.97864 A37 2.10727 0.00000 -0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.860737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798294 2.573608 2 9 0 -3.572337 -1.095907 1.759666 3 9 0 -7.055154 -1.116414 -1.391852 4 8 0 -0.881657 0.251763 -1.296556 5 7 0 -2.100870 2.061814 0.695100 6 7 0 1.546229 -1.029829 0.246301 7 7 0 -1.783327 2.763934 -0.428287 8 7 0 -3.431127 3.812779 0.715478 9 7 0 8.647340 1.037869 -1.643455 10 6 0 -1.568006 -0.225720 -0.156623 11 6 0 -0.895568 -1.586821 0.253554 12 6 0 -1.421197 0.808183 0.996145 13 6 0 -3.056805 -0.467989 -0.479440 14 6 0 -0.814547 -2.554465 -0.941453 15 6 0 0.474558 -1.415529 0.869736 16 6 0 -3.985493 -0.887742 0.477575 17 6 0 -3.549143 -0.280417 -1.777052 18 6 0 2.658456 -1.001092 1.070194 19 6 0 -5.327562 -1.112584 0.206092 20 6 0 -4.888637 -0.493089 -2.102022 21 6 0 -3.084936 2.704286 1.356077 22 6 0 2.416302 -1.385612 2.367692 23 6 0 -5.756773 -0.905731 -1.099534 24 6 0 3.951663 -0.572753 0.506305 25 6 0 -2.611854 3.799156 -0.368146 26 6 0 5.139258 -0.614039 1.258904 27 6 0 4.010803 -0.107260 -0.819305 28 6 0 6.345908 -0.201191 0.711856 29 6 0 5.213340 0.307459 -1.376603 30 6 0 6.392704 0.264628 -0.614123 31 6 0 7.636224 0.691119 -1.182606 32 1 0 -1.540983 -2.026091 1.019293 33 1 0 -0.359514 1.019337 1.139414 34 1 0 -1.841220 0.425656 1.925557 35 1 0 -0.158882 -2.148449 -1.712428 36 1 0 -1.805018 -2.721186 -1.371799 37 1 0 -0.415317 -3.518362 -0.614456 38 1 0 -1.052797 1.212435 -1.364465 39 1 0 -2.850127 0.033507 -2.542593 40 1 0 -6.007883 -1.435811 0.984242 41 1 0 -5.258263 -0.344641 -3.109994 42 1 0 -3.504679 2.338148 2.282326 43 1 0 3.104597 -1.445401 3.197569 44 1 0 -2.617163 4.566073 -1.130049 45 1 0 5.127259 -0.977159 2.280957 46 1 0 3.098129 -0.075122 -1.402089 47 1 0 7.255176 -0.238667 1.301720 48 1 0 5.246825 0.666034 -2.399654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457592 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674952 4.289111 6.324006 0.000000 5 N 5.155345 3.642763 6.245113 2.954565 0.000000 6 N 2.575861 5.338011 8.756416 3.149209 4.802187 7 N 6.021761 4.783939 6.616473 2.806759 1.362279 8 N 7.242186 5.020505 6.470808 4.819638 2.199063 9 N 9.388162 12.862921 15.851578 9.567658 11.047231 10 C 3.913732 2.906327 5.694552 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867848 12 C 3.743277 2.972529 6.414677 2.420163 1.457454 13 C 5.060679 2.381943 4.152077 2.432486 2.948433 14 C 3.922592 4.126601 6.419970 2.829403 5.063887 15 C 1.768499 4.155899 7.867707 3.051558 4.330732 16 C 5.261375 1.363007 3.601369 3.752308 3.506994 17 C 6.304470 3.629593 3.624828 2.762169 3.700686 18 C 2.554216 6.269541 10.021436 4.438869 5.672149 19 C 6.561755 2.344075 2.353298 4.887277 4.552744 20 C 7.443160 4.124157 2.363614 4.154452 4.703517 21 C 6.040732 3.852520 6.157231 4.231521 1.348350 22 C 1.725421 6.026394 10.193876 5.194636 5.923441 23 C 7.528241 3.603187 1.347453 5.014516 5.039113 24 C 4.000362 7.645599 11.182513 5.224090 6.603767 25 C 7.163244 5.423260 6.704753 4.054568 2.099989 26 C 4.729097 8.739271 12.489298 6.597833 7.739348 27 C 4.998042 8.070473 11.126616 4.928775 6.659643 28 C 6.106559 10.013491 13.596016 7.515090 8.744685 29 C 6.318788 9.433650 12.350854 6.095777 7.801755 30 C 6.798240 10.333827 13.540938 7.306312 8.779791 31 C 8.226541 11.725284 14.803633 8.529965 10.010773 32 H 2.780860 2.353677 6.086642 3.314587 4.138785 33 H 3.351882 3.896307 7.469962 2.606867 2.077618 34 H 3.478411 2.310723 6.369324 3.366454 2.063602 35 H 4.396072 4.981462 6.980432 2.540939 5.224349 36 H 4.792162 3.946014 5.489957 3.113951 5.218878 37 H 3.806429 4.633738 7.103600 3.859609 5.974479 38 H 5.276003 4.629981 6.438368 0.978157 2.462054 39 H 6.520606 4.506284 4.508744 2.339897 3.893337 40 H 6.955284 2.578507 2.616221 5.859022 5.251831 41 H 8.399982 5.207720 2.603164 4.774824 5.498991 42 H 5.943776 3.474261 6.167614 4.903228 2.136897 43 H 2.457794 6.838944 11.153096 6.242415 6.757202 44 H 8.098439 6.428129 7.214913 4.653276 3.141503 45 H 4.459625 8.716010 12.724783 7.100417 7.999759 46 H 4.926663 7.452102 10.206544 3.994582 5.999523 47 H 6.805866 10.871045 14.588054 8.555677 9.653797 48 H 7.141062 9.908684 12.471226 6.240732 8.094092 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642120 12.615627 0.000000 10 C 3.241511 3.009683 4.532247 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077437 1.572581 12 C 3.570178 2.446448 3.625768 10.411324 1.555437 13 C 4.693643 3.474145 4.460148 11.857889 1.542539 14 C 3.050990 5.430215 7.080516 10.145195 2.570352 15 C 1.298428 4.924512 6.527892 8.895485 2.577038 16 C 5.538378 4.359457 4.739074 12.953579 2.585484 17 C 5.533389 3.768998 4.793839 12.268248 2.560017 18 C 1.384440 6.012512 7.770599 6.883893 4.468698 19 C 6.874407 5.290693 5.302372 14.259844 3.879737 20 C 6.870969 4.801306 5.348191 13.629996 3.857805 21 C 6.051686 2.209457 1.326262 12.223765 3.629638 22 C 2.320325 6.532466 7.996593 7.796691 4.857183 23 C 7.427012 5.450256 5.564821 14.544823 4.347099 24 C 2.462242 6.700526 8.589659 5.409709 5.570157 25 C 6.402054 1.327313 1.358541 11.662785 4.163411 26 C 3.756075 7.885397 9.661445 4.843462 6.865995 27 C 2.839150 6.478316 8.550122 4.846444 5.619278 28 C 4.892882 8.727906 10.568934 3.518430 7.961462 29 C 4.227276 7.475755 9.559858 3.520946 6.910809 30 C 5.089623 8.551522 10.529239 2.596307 7.988907 31 C 6.487794 9.674373 11.654773 1.164033 9.306507 32 H 3.334806 5.009846 6.144701 10.967223 2.150545 33 H 2.937445 2.743820 4.173470 9.426988 2.165718 34 H 4.051314 3.318354 3.932518 11.096059 2.198729 35 H 2.827602 5.330979 7.220703 9.365197 2.846585 36 H 4.087761 5.565719 7.049373 11.111078 2.785710 37 H 3.283499 6.432212 8.038002 10.195579 3.518494 38 H 3.791734 1.953778 4.091993 9.705718 1.947463 39 H 5.313808 3.614358 5.023493 11.576223 2.721008 40 H 7.600920 6.122088 5.853170 15.093026 4.741139 41 H 7.618091 5.378659 5.937745 14.050902 4.728059 42 H 6.403151 3.239101 2.152896 12.836434 4.033931 43 H 3.363212 7.399806 8.747852 7.766862 5.879748 44 H 7.109310 2.106053 2.153128 11.815279 5.000957 45 H 4.119026 8.312158 9.931777 5.643786 7.164707 46 H 2.457040 5.730369 7.888665 5.664869 4.831840 47 H 5.859345 9.680035 11.443556 3.498818 8.942901 48 H 4.855043 7.596743 9.742326 3.503369 7.229684 11 12 13 14 15 11 C 0.000000 12 C 2.561986 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928067 3.097508 0.000000 15 C 1.512041 2.924853 3.897259 2.497874 0.000000 16 C 3.175930 3.117803 1.398046 3.853116 4.508260 17 C 3.587689 3.661125 1.400493 3.653428 4.948146 18 C 3.693382 4.463466 5.945567 4.303655 2.231894 19 C 4.457547 4.424164 2.458007 4.874749 5.847803 20 C 4.763359 4.828571 2.447247 4.711093 6.200493 21 C 4.941911 2.548094 3.665138 6.171528 5.466205 22 C 3.934279 4.628204 6.237234 4.770225 2.452577 23 C 5.091762 5.111418 2.804633 5.212380 6.554953 24 C 4.958616 5.569071 7.078227 5.360965 3.596194 25 C 5.686905 3.496408 4.291723 6.627781 6.184758 26 C 6.194850 6.717985 8.379655 6.637366 4.749028 27 C 5.235705 5.800044 7.084963 5.411814 4.131520 28 C 7.387082 7.837574 9.481633 7.716440 5.997690 29 C 6.600338 7.063833 8.354730 6.686957 5.520035 30 C 7.569652 7.996590 9.478822 7.745895 6.328445 31 C 8.946678 9.316519 10.778628 9.055799 7.742062 32 H 1.093560 2.836899 2.640378 2.156713 2.111293 33 H 2.804311 1.091917 3.479684 4.160423 2.587851 34 H 2.782070 1.089290 2.839059 4.260859 3.141265 35 H 2.173297 4.203746 3.569616 1.090481 2.757896 36 H 2.180747 4.267427 2.727669 1.092715 3.453359 37 H 2.171391 4.724916 4.037384 1.093348 2.723346 38 H 3.237057 2.423142 2.761004 3.798057 3.772355 39 H 3.776797 3.894180 2.133263 3.661261 4.979681 40 H 5.166475 5.106206 3.433352 5.650700 6.483484 41 H 5.647085 5.736939 3.432412 5.415949 7.060474 42 H 5.131155 2.887205 3.962619 6.447264 5.649764 43 H 4.968757 5.514319 7.241450 5.806997 3.512378 44 H 6.537304 4.480265 5.094935 7.347588 7.024062 45 H 6.384082 6.908000 8.652048 6.940957 4.881735 46 H 4.579957 5.191922 6.236091 4.654929 3.720350 47 H 8.327713 8.744639 10.467190 8.689947 6.895535 48 H 7.060019 7.484262 8.597878 7.016994 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375414 0.000000 18 C 6.671290 6.867349 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202417 2.429778 0.000000 21 C 3.805974 4.352061 6.840914 4.573875 5.043312 22 C 6.693534 7.347578 1.374771 8.044532 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943457 7.846100 1.474392 9.299762 9.217409 25 C 4.956727 4.416610 7.272371 5.641809 5.158821 26 C 9.162231 9.209596 2.517896 10.531443 10.576821 27 C 8.138292 7.622339 2.489576 9.448131 8.999681 28 C 10.356838 10.203576 3.790191 11.719912 11.585254 29 C 9.459652 8.791307 3.771811 10.753235 10.159580 30 C 10.498892 10.024460 4.287608 11.829375 11.404238 31 C 11.845392 11.243206 5.719866 13.162127 12.614271 32 H 2.750442 3.860004 4.323020 3.979193 4.826955 33 H 4.150026 4.513189 3.632501 5.486136 5.771248 34 H 2.901650 4.138219 4.797326 4.180589 5.133443 35 H 4.585679 3.871381 4.122719 5.609723 5.026190 36 H 3.396495 3.027137 5.370722 4.181586 3.873804 37 H 4.567150 4.653686 4.315411 5.530934 5.601404 38 H 4.050255 2.937785 4.959906 5.113314 4.262215 39 H 3.355468 1.083154 6.668367 3.873819 2.151030 40 H 2.155724 3.873639 8.677661 1.082972 3.415620 41 H 3.845199 2.168398 8.976600 3.404551 1.083821 42 H 3.727557 4.830881 7.113650 4.420544 5.399422 43 H 7.614377 8.389059 2.218597 8.953268 9.637653 44 H 5.848153 4.977516 7.979133 6.432627 5.630227 45 H 9.289911 9.603793 2.749819 10.659582 10.943629 46 H 7.373683 6.661004 2.676363 8.640304 8.028265 47 H 11.289516 11.234496 4.665269 12.660547 12.614373 48 H 9.794303 8.868623 4.638838 11.034993 10.205869 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118687 8.891068 0.000000 24 C 7.808638 2.546141 9.845980 0.000000 25 C 2.096542 7.723275 5.706260 7.934609 0.000000 26 C 8.868939 3.039610 11.152166 1.406588 9.066604 27 C 7.936409 3.785970 9.804163 1.406210 7.702156 28 C 9.889268 4.425658 12.257748 2.431607 9.869685 29 C 9.059454 4.970881 11.040470 2.431449 8.628012 30 C 9.982949 5.237011 12.215365 2.813405 9.676542 31 C 11.200046 6.645677 13.488113 4.245678 10.739942 32 H 4.987352 4.229479 4.849487 5.704779 6.083194 33 H 3.211530 3.872673 6.152169 4.639162 3.882418 34 H 2.657685 4.647867 5.123995 6.047197 4.151560 35 H 6.444110 4.884759 5.766833 4.929724 6.572532 36 H 6.206065 5.795437 4.357336 6.425140 6.646290 37 H 7.052037 4.632483 5.965928 5.385465 7.644051 38 H 3.708983 5.719571 5.165676 5.633054 3.180320 39 H 4.731577 7.338942 3.378339 7.478482 4.354895 40 H 5.081563 8.537174 2.164755 10.008289 6.384891 41 H 5.827958 9.486180 2.145992 9.897091 5.629589 42 H 1.080824 6.995119 5.199198 8.199063 3.155421 43 H 7.676022 1.079824 9.863073 2.953292 8.538004 44 H 3.141000 8.543566 6.308623 8.499098 1.081058 45 H 9.047021 2.742926 11.397147 2.166785 9.472318 46 H 7.318666 4.048892 8.898918 2.148983 6.977318 47 H 10.750900 5.085910 13.248465 3.414308 10.791235 48 H 9.363665 5.911743 11.191065 3.414182 8.700708 26 27 28 29 30 26 C 0.000000 27 C 2.418510 0.000000 28 C 1.387699 2.793921 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418969 2.419474 1.406200 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832051 6.155053 8.101100 7.537018 8.417768 33 H 5.737480 4.919905 6.828995 6.155795 7.016902 34 H 7.088897 6.485710 8.300305 7.790061 8.618202 35 H 6.265263 4.727620 7.209803 5.916505 7.067708 36 H 7.719044 6.400127 8.782344 7.643956 8.757385 37 H 6.542009 5.591790 7.647018 6.848325 7.788463 38 H 6.968473 5.261068 7.813467 6.331161 7.542999 39 H 8.871357 7.075443 9.757744 8.151938 9.444699 40 H 11.180764 10.266055 12.418318 11.598638 12.618273 41 H 11.281325 9.550873 12.218179 10.634113 11.930868 42 H 9.191324 8.490147 10.293137 9.670332 10.518892 43 H 2.930773 4.329793 4.270003 5.333138 5.316469 44 H 9.628225 8.115820 10.317754 8.917027 9.997315 45 H 1.084708 3.408053 2.132911 3.877550 3.394831 46 H 3.396693 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878399 1.084488 3.411857 2.160468 48 H 3.877526 2.150172 3.411972 1.084588 2.159233 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332546 3.268781 0.000000 34 H 9.977630 2.631068 1.779306 0.000000 35 H 8.313094 3.063898 4.267098 4.763529 0.000000 36 H 10.040750 2.504035 4.731510 4.558123 1.775899 37 H 9.103287 2.482566 4.865171 4.903075 1.774250 38 H 8.706545 4.050762 2.605252 3.473453 3.495097 39 H 10.594601 4.317734 4.553262 4.597394 3.562710 40 H 13.977865 4.505869 6.160836 4.659636 6.480022 41 H 13.078816 5.804865 6.626889 6.134029 5.586645 42 H 11.782961 4.949539 3.596884 2.559689 6.876189 43 H 6.654795 5.163671 4.723451 5.438747 5.937394 44 H 10.961295 7.016727 4.777739 5.204024 7.174059 45 H 4.590678 6.867132 5.949268 7.117155 6.727728 46 H 4.607559 5.584866 4.428585 5.976719 3.873386 47 H 2.679847 8.980371 7.719612 9.141932 8.228039 48 H 2.681615 8.062945 6.639342 8.306962 6.133129 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004906 4.832115 0.000000 39 H 3.170386 4.718240 2.451174 0.000000 40 H 4.986702 6.178159 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812204 2.502810 4.302947 42 H 6.468257 7.227325 4.536303 5.386989 4.711031 43 H 6.827230 5.587352 6.720131 8.402105 9.377430 44 H 7.336360 8.394764 3.707975 4.753284 7.210396 45 H 8.027497 6.749909 7.501767 9.376927 11.219769 46 H 5.571662 4.982025 4.346194 6.057582 9.511335 47 H 9.767176 8.559474 8.845149 10.815266 13.320761 48 H 7.890389 7.263330 6.407450 8.122879 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272921 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916985 4.170808 9.359735 0.000000 45 H 11.718426 9.246708 2.269491 10.116247 0.000000 46 H 8.533397 7.936993 4.799433 7.367446 4.300682 47 H 13.268784 11.107477 4.719932 11.245537 2.456075 48 H 10.577473 10.065075 6.354227 8.869302 4.962106 46 47 48 46 H 0.000000 47 H 4.961691 0.000000 48 H 2.482206 4.307219 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063372045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000004 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000579 -0.000001988 -0.000000993 2 9 0.000000258 -0.000001103 -0.000000102 3 9 -0.000000027 0.000000013 -0.000000133 4 8 -0.000000525 0.000000768 0.000000546 5 7 -0.000000437 -0.000000381 0.000000793 6 7 -0.000000101 -0.000000928 -0.000000271 7 7 -0.000000019 0.000000099 0.000001901 8 7 -0.000000378 -0.000000900 0.000002102 9 7 -0.000000478 0.000001451 0.000000230 10 6 0.000000025 -0.000000147 -0.000000227 11 6 0.000000372 -0.000000234 -0.000000924 12 6 -0.000000203 -0.000000494 0.000000192 13 6 0.000000095 -0.000000151 0.000000348 14 6 0.000000126 0.000000466 -0.000000772 15 6 -0.000000077 0.000000775 -0.000000778 16 6 0.000000524 -0.000000413 -0.000000519 17 6 -0.000000016 0.000000573 0.000000140 18 6 0.000000427 -0.000000163 -0.000000404 19 6 -0.000000339 -0.000000582 -0.000000530 20 6 0.000000033 0.000000519 0.000000007 21 6 0.000000024 -0.000000500 0.000001542 22 6 0.000000087 -0.000000263 -0.000000751 23 6 0.000000034 -0.000000133 0.000000251 24 6 0.000000153 -0.000000039 -0.000000445 25 6 -0.000000282 -0.000000372 0.000001444 26 6 -0.000000147 0.000000010 -0.000000805 27 6 -0.000000008 0.000000583 0.000000146 28 6 -0.000000149 0.000000331 -0.000000796 29 6 0.000000003 0.000001069 0.000000044 30 6 -0.000000145 0.000000812 0.000000067 31 6 0.000000441 0.000001338 -0.000000363 32 1 0.000000186 -0.000000781 -0.000000649 33 1 -0.000000052 -0.000000551 0.000000400 34 1 -0.000000018 -0.000000981 0.000000427 35 1 0.000000116 0.000000735 -0.000000885 36 1 0.000000138 0.000000411 -0.000001178 37 1 0.000000364 0.000000112 -0.000001626 38 1 -0.000000124 0.000000453 0.000000533 39 1 -0.000000189 0.000000936 0.000000176 40 1 0.000000225 -0.000000965 -0.000000279 41 1 -0.000000078 0.000000925 0.000000209 42 1 -0.000000115 -0.000001407 0.000001335 43 1 0.000000286 -0.000001142 -0.000000703 44 1 -0.000000554 0.000000354 0.000002273 45 1 0.000000174 -0.000000619 -0.000000463 46 1 -0.000000187 0.000000889 -0.000000185 47 1 0.000000089 0.000000074 -0.000000451 48 1 -0.000000111 0.000001540 0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002273 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000130 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= 2.27D-11 DEPred=-4.86D-11 R=-4.68D-01 Trust test=-4.68D-01 RLast= 1.46D-04 DXMaxT set to 1.30D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00240 0.00317 0.00474 0.00591 Eigenvalues --- 0.00666 0.00955 0.01215 0.01306 0.01454 Eigenvalues --- 0.01744 0.01793 0.01900 0.01993 0.02017 Eigenvalues --- 0.02081 0.02088 0.02100 0.02122 0.02129 Eigenvalues --- 0.02130 0.02141 0.02161 0.02167 0.02191 Eigenvalues --- 0.02198 0.02227 0.02234 0.02245 0.02309 Eigenvalues --- 0.02400 0.02446 0.02656 0.02910 0.03796 Eigenvalues --- 0.04752 0.04858 0.05187 0.05523 0.05599 Eigenvalues --- 0.05630 0.05803 0.05974 0.06418 0.07129 Eigenvalues --- 0.07877 0.08131 0.08269 0.09422 0.12573 Eigenvalues --- 0.14664 0.14963 0.15341 0.15975 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16020 0.16088 0.16150 0.16324 0.17250 Eigenvalues --- 0.18118 0.18684 0.19847 0.20664 0.21949 Eigenvalues --- 0.22429 0.22720 0.22995 0.23902 0.24045 Eigenvalues --- 0.24212 0.24483 0.24721 0.24973 0.25000 Eigenvalues --- 0.25135 0.25643 0.25772 0.25910 0.26443 Eigenvalues --- 0.26709 0.27465 0.28585 0.29037 0.30485 Eigenvalues --- 0.31319 0.31741 0.32906 0.34192 0.34432 Eigenvalues --- 0.34539 0.34658 0.34682 0.34831 0.35123 Eigenvalues --- 0.35228 0.35421 0.35440 0.35488 0.35535 Eigenvalues --- 0.35630 0.35669 0.35697 0.35930 0.36080 Eigenvalues --- 0.36297 0.40816 0.41146 0.41568 0.41875 Eigenvalues --- 0.42446 0.42647 0.43946 0.44200 0.45200 Eigenvalues --- 0.45635 0.46123 0.46500 0.46906 0.47120 Eigenvalues --- 0.47277 0.48017 0.48994 0.49587 0.50578 Eigenvalues --- 0.51576 0.53115 0.53637 0.54789 0.59434 Eigenvalues --- 0.62186 0.63589 1.25520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.67969571D-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= 1.02943373D-03 Quartic linear search produced a step of -0.69652. Iteration 1 RMS(Cart)= 0.00009472 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 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62216 0.00000 0.00000 -0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R45 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 -0.00000 0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87031 0.00000 -0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90422 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 0.00000 1.89394 A25 1.94177 0.00000 -0.00000 0.00000 -0.00000 1.94177 A26 1.90803 0.00000 0.00000 -0.00000 0.00000 1.90803 A27 2.14722 0.00000 -0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 -0.00000 -0.00000 -0.00000 2.10727 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 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0.00000 1.92758 A58 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 -0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 -0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 -0.00000 0.00000 -0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 -0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 -0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 -0.00000 0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 0.00000 2.12284 A68 2.15565 -0.00000 -0.00000 0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 -0.00000 -0.00000 -0.00000 2.07219 A72 2.11012 0.00000 -0.00000 0.00000 0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 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-0.97180 D46 -3.05777 0.00000 -0.00000 -0.00000 -0.00001 -3.05778 D47 1.12562 0.00000 -0.00001 -0.00000 -0.00001 1.12561 D48 -3.09331 0.00000 -0.00000 -0.00000 -0.00001 -3.09331 D49 0.05500 0.00000 -0.00001 -0.00000 -0.00001 0.05499 D50 1.13355 0.00000 -0.00000 -0.00000 -0.00001 1.13355 D51 -2.00132 -0.00000 -0.00001 -0.00000 -0.00001 -2.00133 D52 -0.98189 -0.00000 -0.00000 -0.00000 -0.00001 -0.98190 D53 2.16642 -0.00000 -0.00001 -0.00000 -0.00001 2.16641 D54 1.12641 0.00000 0.00000 0.00001 0.00001 1.12642 D55 -0.97751 0.00000 0.00001 0.00001 0.00001 -0.97750 D56 -3.06581 -0.00000 0.00001 0.00001 0.00001 -3.06580 D57 -1.07906 -0.00000 0.00000 0.00001 0.00001 -1.07905 D58 3.10021 -0.00000 0.00001 0.00001 0.00001 3.10022 D59 1.01190 -0.00000 0.00001 0.00000 0.00001 1.01191 D60 -3.12129 0.00000 0.00001 0.00001 0.00001 -3.12128 D61 1.05798 0.00000 0.00001 0.00001 0.00001 1.05799 D62 -1.03032 0.00000 0.00001 0.00000 0.00001 -1.03031 D63 1.96594 0.00000 0.00001 0.00002 0.00002 1.96597 D64 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D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00001 0.00001 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00001 -0.00262 D121 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000608 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-6.298650D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798383 2.573563 2 9 0 -3.572316 -1.095938 1.759666 3 9 0 -7.055177 -1.116378 -1.391804 4 8 0 -0.881674 0.251768 -1.296576 5 7 0 -2.100847 2.061807 0.695111 6 7 0 1.546226 -1.029831 0.246285 7 7 0 -1.783299 2.763938 -0.428268 8 7 0 -3.431093 3.812780 0.715510 9 7 0 8.647340 1.037889 -1.643429 10 6 0 -1.568009 -0.225724 -0.156638 11 6 0 -0.895571 -1.586832 0.253516 12 6 0 -1.421183 0.808168 0.996139 13 6 0 -3.056812 -0.467984 -0.479437 14 6 0 -0.814549 -2.554454 -0.941508 15 6 0 0.474555 -1.415554 0.869704 16 6 0 -3.985489 -0.887751 0.477583 17 6 0 -3.549169 -0.280387 -1.777040 18 6 0 2.658451 -1.001112 1.070182 19 6 0 -5.327563 -1.112583 0.206115 20 6 0 -4.888669 -0.493049 -2.101994 21 6 0 -3.084907 2.704279 1.356097 22 6 0 2.416295 -1.385680 2.367666 23 6 0 -5.756791 -0.905705 -1.099501 24 6 0 3.951658 -0.572754 0.506307 25 6 0 -2.611822 3.799163 -0.368116 26 6 0 5.139218 -0.613863 1.258970 27 6 0 4.010833 -0.107420 -0.819358 28 6 0 6.345869 -0.201012 0.711927 29 6 0 5.213372 0.307303 -1.376650 30 6 0 6.392702 0.264640 -0.614109 31 6 0 7.636224 0.691135 -1.182586 32 1 0 -1.540986 -2.026117 1.019246 33 1 0 -0.359497 1.019311 1.139403 34 1 0 -1.841203 0.425635 1.925549 35 1 0 -0.158873 -2.148429 -1.712470 36 1 0 -1.805017 -2.721158 -1.371866 37 1 0 -0.415329 -3.518362 -0.614527 38 1 0 -1.052799 1.212444 -1.364466 39 1 0 -2.850163 0.033549 -2.542584 40 1 0 -6.007873 -1.435820 0.984270 41 1 0 -5.258308 -0.344581 -3.109958 42 1 0 -3.504651 2.338134 2.282343 43 1 0 3.104591 -1.445511 3.197539 44 1 0 -2.617127 4.566090 -1.130010 45 1 0 5.127192 -0.976837 2.281075 46 1 0 3.098185 -0.075408 -1.402189 47 1 0 7.255110 -0.238351 1.301843 48 1 0 5.246884 0.665752 -2.399744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457569 0.000000 3 F 8.784486 4.697073 0.000000 4 O 4.674977 4.289111 6.324004 0.000000 5 N 5.155372 3.642781 6.245115 2.954562 0.000000 6 N 2.575860 5.337993 8.756424 3.149224 4.802167 7 N 6.021787 4.783960 6.616491 2.806757 1.362279 8 N 7.242214 5.020530 6.470809 4.819630 2.199063 9 N 9.388166 12.862903 15.851601 9.567676 11.047203 10 C 3.913744 2.906328 5.694552 1.413687 2.498438 11 C 2.854353 3.110375 6.392899 2.404876 3.867850 12 C 3.743302 2.972535 6.414674 2.420163 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948437 14 C 3.922581 4.126608 6.419990 2.829393 5.063887 15 C 1.768500 4.155881 7.867705 3.051571 4.330729 16 C 5.261360 1.363008 3.601369 3.752307 3.507005 17 C 6.304474 3.629593 3.624828 2.762166 3.700681 18 C 2.554217 6.269517 10.021439 4.438889 5.672131 19 C 6.561737 2.344075 2.353298 4.887275 4.552754 20 C 7.443157 4.124157 2.363614 4.154450 4.703513 21 C 6.040760 3.852542 6.157225 4.231514 1.348350 22 C 1.725420 6.026366 10.193867 5.194661 5.923443 23 C 7.528229 3.603187 1.347453 5.014514 5.039116 24 C 4.000364 7.645575 11.182521 5.224110 6.603739 25 C 7.163272 5.423285 6.704766 4.054561 2.099989 26 C 4.729098 8.739218 12.489291 6.597824 7.739230 27 C 4.998045 8.070483 11.126647 4.928832 6.659714 28 C 6.106561 10.013443 13.596015 7.515083 8.744577 29 C 6.318792 9.433657 12.350887 6.095825 7.801812 30 C 6.798244 10.333807 13.540955 7.306331 8.779763 31 C 8.226545 11.725265 14.803653 8.529984 10.010745 32 H 2.780855 2.353669 6.086633 3.314586 4.138796 33 H 3.351915 3.896307 7.469960 2.606872 2.077617 34 H 3.478432 2.310726 6.369314 3.366454 2.063602 35 H 4.396058 4.981471 6.980470 2.540936 5.224346 36 H 4.792155 3.946034 5.489982 3.113924 5.218876 37 H 3.806413 4.633735 7.103609 3.859605 5.974480 38 H 5.276025 4.629988 6.438377 0.978157 2.462047 39 H 6.520618 4.506284 4.508744 2.339894 3.893324 40 H 6.955259 2.578506 2.616222 5.859020 5.251844 41 H 8.399982 5.207719 2.603164 4.774821 5.498983 42 H 5.943803 3.474280 6.167597 4.903222 2.136897 43 H 2.457792 6.838916 11.153084 6.242446 6.757219 44 H 8.098467 6.428154 7.214933 4.653269 3.141503 45 H 4.459627 8.715933 12.724764 7.100389 7.999574 46 H 4.926667 7.452141 10.206591 3.994682 5.999691 47 H 6.805867 10.870980 14.588042 8.555656 9.653640 48 H 7.141066 9.908711 12.471273 6.240801 8.094211 6 7 8 9 10 6 N 0.000000 7 N 5.092489 0.000000 8 N 6.960227 2.263520 0.000000 9 N 7.633630 10.642091 12.615592 0.000000 10 C 3.241510 3.009687 4.532245 10.400030 0.000000 11 C 2.504530 4.492448 5.983153 10.077436 1.572582 12 C 3.570158 2.446447 3.625767 10.411304 1.555437 13 C 4.693645 3.474159 4.460149 11.857897 1.542539 14 C 3.050997 5.430211 7.080515 10.145194 2.570351 15 C 1.298427 4.924509 6.527889 8.895485 2.577040 16 C 5.538371 4.359477 4.739088 12.953577 2.585484 17 C 5.533404 3.769005 4.793825 12.268274 2.560017 18 C 1.384441 6.012496 7.770579 6.883895 4.468699 19 C 6.874404 5.290715 5.302385 14.259848 3.879737 20 C 6.870984 4.801316 5.348179 13.630025 3.857804 21 C 6.051665 2.209457 1.326262 12.223733 3.629637 22 C 2.320324 6.532470 7.996596 7.796698 4.857189 23 C 7.427019 5.450273 5.564822 14.544842 4.347099 24 C 2.462242 6.700498 8.589626 5.409711 5.570157 25 C 6.402034 1.327313 1.358541 11.662753 4.163411 26 C 3.756082 7.885275 9.661302 4.843463 6.865966 27 C 2.839142 6.478396 8.550208 4.846445 5.619312 28 C 4.892886 8.727792 10.568799 3.518430 7.961436 29 C 4.227269 7.475820 9.559931 3.520947 6.910837 30 C 5.089623 8.551492 10.529204 2.596307 7.988908 31 C 6.487794 9.674343 11.654738 1.164033 9.306508 32 H 3.334806 5.009854 6.144712 10.967222 2.150546 33 H 2.937417 2.743816 4.173471 9.426962 2.165718 34 H 4.051294 3.318354 3.932518 11.096036 2.198729 35 H 2.827605 5.330974 7.220701 9.365191 2.846589 36 H 4.087766 5.565710 7.049370 11.111073 2.785704 37 H 3.283517 6.432210 8.038002 10.195590 3.518493 38 H 3.791733 1.953774 4.091984 9.705720 1.947464 39 H 5.313831 3.614354 5.023469 11.576258 2.721007 40 H 7.600912 6.122112 5.853190 15.093022 4.741139 41 H 7.618111 5.378666 5.937725 14.050943 4.728059 42 H 6.403130 3.239101 2.152896 12.836402 4.033929 43 H 3.363211 7.399825 8.747872 7.766873 5.879759 44 H 7.109291 2.106054 2.153127 11.815246 5.000958 45 H 4.119040 8.311969 9.931549 5.643784 7.164658 46 H 2.457024 5.730559 7.888861 5.664870 4.831910 47 H 5.859351 9.679869 11.443355 3.498818 8.942860 48 H 4.855033 7.596880 9.742478 3.503370 7.229732 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928067 3.097517 0.000000 15 C 1.512041 2.924849 3.897259 2.497874 0.000000 16 C 3.175928 3.117805 1.398046 3.853127 4.508251 17 C 3.587693 3.661120 1.400493 3.653443 4.948152 18 C 3.693383 4.463450 5.945568 4.303661 2.231895 19 C 4.457546 4.424164 2.458007 4.874765 5.847796 20 C 4.763362 4.828566 2.447246 4.711112 6.200498 21 C 4.941913 2.548095 3.665137 6.171530 5.466202 22 C 3.934278 4.628206 6.237232 4.770222 2.452577 23 C 5.091763 5.111416 2.804633 5.212398 6.554951 24 C 4.958617 5.569048 7.078229 5.360973 3.596195 25 C 5.686905 3.496408 4.291731 6.627777 6.184755 26 C 6.194859 6.717895 8.379633 6.637419 4.749033 27 C 5.235697 5.800097 7.084996 5.411766 4.131514 28 C 7.387089 7.837494 9.481616 7.716483 5.997694 29 C 6.600331 7.063873 8.354760 6.686915 5.520030 30 C 7.569652 7.996569 9.478829 7.745898 6.328445 31 C 8.946677 9.316499 10.778636 9.055800 7.742063 32 H 1.093560 2.836910 2.640371 2.156712 2.111292 33 H 2.804309 1.091917 3.479684 4.160415 2.587845 34 H 2.782075 1.089290 2.839053 4.260865 3.141261 35 H 2.173296 4.203743 3.569638 1.090481 2.757891 36 H 2.180747 4.267425 2.727676 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093348 2.723351 38 H 3.237056 2.423139 2.761011 3.798049 3.772359 39 H 3.776802 3.894172 2.133263 3.661274 4.979694 40 H 5.166473 5.106207 3.433352 5.650715 6.483472 41 H 5.647090 5.736933 3.432412 5.415968 7.060483 42 H 5.131159 2.887206 3.962612 6.447270 5.649761 43 H 4.968756 5.514332 7.241450 5.806988 3.512378 44 H 6.537304 4.480265 5.094945 7.347582 7.024059 45 H 6.384102 6.907858 8.652010 6.941051 4.881749 46 H 4.579940 5.192049 6.236151 4.654824 3.720340 47 H 8.327724 8.744524 10.467160 8.690014 6.895540 48 H 7.060006 7.484345 8.597925 7.016919 6.147866 16 17 18 19 20 16 C 0.000000 17 C 2.375414 0.000000 18 C 6.671279 6.867362 0.000000 19 C 1.387590 2.790724 8.033397 0.000000 20 C 2.761474 1.394661 8.202429 2.429778 0.000000 21 C 3.805984 4.352047 6.840894 4.573882 5.043297 22 C 6.693519 7.347586 1.374771 8.044515 8.610293 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943447 7.846117 1.474392 9.299757 9.217427 25 C 4.956746 4.416607 7.272353 5.641829 5.158822 26 C 9.162198 9.209595 2.517897 10.531416 10.576823 27 C 8.138314 7.622382 2.489576 9.448153 8.999722 28 C 10.356809 10.203579 3.790192 11.719890 11.585261 29 C 9.459671 8.791349 3.771811 10.753257 10.159622 30 C 10.498888 10.024483 4.287609 11.829375 11.404263 31 C 11.845390 11.243231 5.719868 13.162130 12.614299 32 H 2.750432 3.859999 4.323019 3.979183 4.826947 33 H 4.150025 4.513187 3.632480 5.486135 5.771246 34 H 2.901647 4.138210 4.797306 4.180583 5.133433 35 H 4.585699 3.871416 4.122719 5.609751 5.026229 36 H 3.396514 3.027144 5.370727 4.181612 3.873818 37 H 4.567151 4.653694 4.315428 5.530938 5.601414 38 H 4.050263 2.937792 4.959911 5.113324 4.262223 39 H 3.355468 1.083154 6.668390 3.873819 2.151030 40 H 2.155724 3.873639 8.677645 1.082972 3.415620 41 H 3.845199 2.168398 8.976619 3.404551 1.083821 42 H 3.727559 4.830861 7.113629 4.420540 5.399399 43 H 7.614361 8.389068 2.218598 8.953249 9.637657 44 H 5.848174 4.977518 7.979117 6.432652 5.630234 45 H 9.289859 9.603779 2.749824 10.659540 10.943619 46 H 7.373730 6.661070 2.676362 8.640348 8.028324 47 H 11.289473 11.234488 4.665270 12.660512 12.614370 48 H 9.794341 8.868681 4.638838 11.035031 10.205925 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118683 8.891061 0.000000 24 C 7.808606 2.546143 9.845987 0.000000 25 C 2.096542 7.723280 5.706272 7.934579 0.000000 26 C 8.868807 3.039608 11.152156 1.406588 9.066468 27 C 7.936484 3.785977 9.804194 1.406210 7.702245 28 C 9.889145 4.425659 12.257742 2.431608 9.869555 29 C 9.059516 4.970888 11.040502 2.431450 8.628087 30 C 9.982916 5.237017 12.215380 2.813406 9.676509 31 C 11.200013 6.645683 13.488130 4.245680 10.739909 32 H 4.987365 4.229476 4.849477 5.704779 6.083203 33 H 3.211531 3.872678 6.152167 4.639131 3.882417 34 H 2.657686 4.647862 5.123986 6.047170 4.151559 35 H 6.444110 4.884750 5.766869 4.929726 6.572527 36 H 6.206067 5.795436 4.357359 6.425144 6.646281 37 H 7.052040 4.632484 5.965936 5.385486 7.644049 38 H 3.708975 5.719586 5.165685 5.633055 3.180312 39 H 4.731555 7.338960 3.378339 7.478509 4.354879 40 H 5.081575 8.537149 2.164755 10.008276 6.384917 41 H 5.827939 9.486189 2.145992 9.897116 5.629583 42 H 1.080824 6.995118 5.199183 8.199031 3.155421 43 H 7.676037 1.079824 9.863064 2.953296 8.538025 44 H 3.141000 8.543573 6.308642 8.499069 1.081058 45 H 9.046810 2.742920 11.397124 2.166786 9.472103 46 H 7.318841 4.048900 8.898968 2.148982 6.977521 47 H 10.750719 5.085909 13.248448 3.414308 10.791044 48 H 9.363796 5.911752 11.191112 3.414183 8.700865 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832060 6.155043 8.101106 7.537010 8.417768 33 H 5.737370 4.919965 6.828898 6.155838 7.016874 34 H 7.088806 6.485753 8.300224 7.790093 8.618177 35 H 6.265311 4.727560 7.209841 5.916453 7.067704 36 H 7.719092 6.400078 8.782384 7.643912 8.757384 37 H 6.542102 5.591726 7.647097 6.848272 7.788478 38 H 6.968421 5.261136 7.813421 6.331219 7.543000 39 H 8.871367 7.075496 9.757759 8.151990 9.444732 40 H 11.180729 10.266070 12.418287 11.598653 12.618266 41 H 11.281339 9.550920 12.218197 10.634162 11.930903 42 H 9.191194 8.490217 10.293017 9.670389 10.518860 43 H 2.930767 4.329806 4.270003 5.333153 5.316479 44 H 9.628086 8.115914 10.317620 8.917108 9.997282 45 H 1.084708 3.408053 2.132909 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332519 3.268789 0.000000 34 H 9.977606 2.631084 1.779306 0.000000 35 H 8.313089 3.063898 4.267084 4.763531 0.000000 36 H 10.040747 2.504040 4.731502 4.558132 1.775899 37 H 9.103300 2.482562 4.865168 4.903083 1.774250 38 H 8.706547 4.050764 2.605249 3.473449 3.495094 39 H 10.594636 4.317731 4.553259 4.597385 3.562745 40 H 13.977860 4.505858 6.160835 4.659631 6.480047 41 H 13.078854 5.804858 6.626886 6.134018 5.586687 42 H 11.782929 4.949554 3.596888 2.559690 6.876192 43 H 6.654806 5.163665 4.723471 5.438752 5.937380 44 H 10.961261 7.016735 4.777737 5.204024 7.174053 45 H 4.590677 6.867153 5.949099 7.117012 6.727816 46 H 4.607560 5.584847 4.428732 5.976826 3.873257 47 H 2.679847 8.980382 7.719477 9.141816 8.228100 48 H 2.681616 8.062930 6.639433 8.307034 6.133040 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004886 4.832111 0.000000 39 H 3.170382 4.718250 2.451178 0.000000 40 H 4.986730 6.178161 6.089550 4.956700 0.000000 41 H 4.538095 6.305117 4.812211 2.502811 4.302947 42 H 6.468264 7.227331 4.536295 5.386964 4.711034 43 H 6.827224 5.587342 6.720156 8.402125 9.377401 44 H 7.336348 8.394760 3.707969 4.753272 7.210427 45 H 8.027587 6.750067 7.501680 9.376926 11.219716 46 H 5.571562 4.981880 4.346338 6.057658 9.511372 47 H 9.767238 8.559590 8.845075 10.815271 13.320717 48 H 7.890311 7.263228 6.407549 8.122946 11.938916 41 42 43 44 45 41 H 0.000000 42 H 6.272893 0.000000 43 H 10.532552 7.670439 0.000000 44 H 5.916986 4.170808 9.359759 0.000000 45 H 11.718430 9.246499 2.269466 10.116028 0.000000 46 H 8.533459 7.937154 4.799450 7.367658 4.300683 47 H 13.268794 11.107300 4.719926 11.245338 2.456072 48 H 10.577535 10.065196 6.354245 8.869472 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482205 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3057621680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000007 0.000003 Rot= 1.000000 -0.000004 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3064 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000353 -0.000001154 -0.000000935 2 9 0.000000251 -0.000001120 -0.000000215 3 9 0.000000049 -0.000000001 -0.000000099 4 8 -0.000000067 0.000000697 0.000000553 5 7 0.000000024 -0.000000348 0.000000843 6 7 0.000000196 -0.000000141 -0.000000532 7 7 -0.000000497 -0.000000098 0.000001566 8 7 -0.000000367 -0.000000728 0.000002038 9 7 -0.000000268 0.000001492 0.000000116 10 6 -0.000000065 -0.000000078 -0.000000278 11 6 0.000000254 -0.000000267 -0.000000790 12 6 -0.000000125 -0.000000567 0.000000508 13 6 0.000000055 -0.000000009 0.000000282 14 6 0.000000101 0.000000475 -0.000000920 15 6 -0.000000025 -0.000000418 -0.000000431 16 6 0.000000176 -0.000000460 -0.000000374 17 6 0.000000038 0.000000458 0.000000139 18 6 0.000000165 -0.000000281 -0.000000556 19 6 0.000000021 -0.000000584 -0.000000318 20 6 -0.000000090 0.000000511 0.000000002 21 6 -0.000000325 -0.000000761 0.000001481 22 6 0.000000230 -0.000000630 -0.000000781 23 6 -0.000000078 -0.000000085 0.000000096 24 6 0.000000145 0.000000090 -0.000000368 25 6 -0.000000085 -0.000000139 0.000001697 26 6 -0.000000028 -0.000000171 -0.000000671 27 6 -0.000000010 0.000000786 0.000000047 28 6 0.000000026 0.000000339 -0.000000677 29 6 -0.000000018 0.000001113 -0.000000092 30 6 -0.000000113 0.000000791 0.000000004 31 6 -0.000000012 0.000001245 -0.000000103 32 1 0.000000213 -0.000000626 -0.000000709 33 1 -0.000000029 -0.000000556 0.000000434 34 1 0.000000062 -0.000001047 0.000000403 35 1 0.000000074 0.000000735 -0.000000948 36 1 0.000000152 0.000000410 -0.000001127 37 1 0.000000357 0.000000185 -0.000001560 38 1 -0.000000215 0.000000469 0.000000541 39 1 -0.000000210 0.000000912 0.000000136 40 1 0.000000174 -0.000000964 -0.000000315 41 1 -0.000000079 0.000000937 0.000000160 42 1 -0.000000088 -0.000001434 0.000001309 43 1 0.000000241 -0.000001147 -0.000000709 44 1 -0.000000520 0.000000316 0.000002258 45 1 0.000000191 -0.000000644 -0.000000593 46 1 -0.000000130 0.000000904 -0.000000190 47 1 0.000000055 0.000000048 -0.000000443 48 1 -0.000000160 0.000001545 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000061 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -3.37D-11 DEPred=-6.30D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 3.70D-04 DXMaxT set to 1.30D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00120 0.00240 0.00308 0.00480 0.00625 Eigenvalues --- 0.00659 0.00956 0.01238 0.01312 0.01456 Eigenvalues --- 0.01744 0.01833 0.01896 0.01993 0.02017 Eigenvalues --- 0.02081 0.02088 0.02091 0.02117 0.02128 Eigenvalues --- 0.02130 0.02140 0.02161 0.02167 0.02189 Eigenvalues --- 0.02196 0.02223 0.02228 0.02235 0.02282 Eigenvalues --- 0.02386 0.02445 0.02652 0.02886 0.03798 Eigenvalues --- 0.04727 0.04862 0.05179 0.05523 0.05595 Eigenvalues --- 0.05627 0.05801 0.05919 0.06413 0.07189 Eigenvalues --- 0.07820 0.08124 0.08304 0.09398 0.12549 Eigenvalues --- 0.14652 0.14870 0.15293 0.15975 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16022 0.16089 0.16134 0.16309 0.17255 Eigenvalues --- 0.18124 0.18659 0.19900 0.20704 0.21946 Eigenvalues --- 0.22425 0.22701 0.22932 0.23900 0.24041 Eigenvalues --- 0.24150 0.24445 0.24713 0.24982 0.25000 Eigenvalues --- 0.25138 0.25585 0.25767 0.25932 0.26446 Eigenvalues --- 0.26671 0.27478 0.28562 0.28990 0.30521 Eigenvalues --- 0.31284 0.31754 0.32883 0.34256 0.34439 Eigenvalues --- 0.34538 0.34646 0.34661 0.34831 0.35131 Eigenvalues --- 0.35229 0.35417 0.35440 0.35488 0.35533 Eigenvalues --- 0.35627 0.35675 0.35686 0.35933 0.36080 Eigenvalues --- 0.36269 0.40765 0.41145 0.41423 0.41884 Eigenvalues --- 0.42500 0.42649 0.43963 0.44180 0.45204 Eigenvalues --- 0.45581 0.46122 0.46489 0.46924 0.47118 Eigenvalues --- 0.47294 0.48018 0.49012 0.49336 0.50566 Eigenvalues --- 0.51530 0.53031 0.53419 0.54791 0.59485 Eigenvalues --- 0.62036 0.63735 1.25468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.60934965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29966 0.70034 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 0.00000 2.06342 R23 2.05846 0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 -0.00000 0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 -0.00000 0.00000 -0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 -0.00000 0.00000 0.00000 1.87031 A10 1.90422 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85245 0.00000 -0.00000 0.00000 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1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10727 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 -0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 A41 2.16181 0.00000 -0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A47 2.21020 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 0.00000 2.11223 A50 2.12400 -0.00000 -0.00000 0.00000 -0.00000 2.12400 A51 2.06856 0.00000 -0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 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-0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D82 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D83 3.13254 0.00000 -0.00000 0.00000 0.00000 3.13254 D84 -0.00813 0.00000 -0.00000 0.00000 0.00000 -0.00813 D85 0.00090 0.00000 0.00000 0.00001 0.00001 0.00091 D86 -3.13666 0.00000 0.00002 0.00000 0.00002 -3.13664 D87 3.13838 0.00000 -0.00001 0.00001 0.00000 3.13838 D88 0.00082 0.00000 0.00001 -0.00000 0.00001 0.00083 D89 -3.05849 0.00000 0.00012 0.00000 0.00012 -3.05837 D90 0.08402 0.00000 0.00012 0.00000 0.00012 0.08415 D91 0.08738 0.00000 0.00013 0.00000 0.00013 0.08751 D92 -3.05329 0.00000 0.00013 0.00000 0.00013 -3.05316 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 0.00000 -0.00000 0.00000 0.00000 3.13840 D101 -3.13688 0.00000 0.00001 0.00000 0.00001 -3.13687 D102 0.01120 0.00000 0.00002 0.00000 0.00002 0.01122 D103 0.00380 0.00000 0.00001 -0.00000 0.00001 0.00381 D104 -3.13131 0.00000 0.00002 -0.00000 0.00002 -3.13129 D105 3.13760 -0.00000 -0.00001 -0.00000 -0.00001 3.13760 D106 -0.00196 -0.00000 -0.00001 -0.00000 -0.00001 -0.00197 D107 -0.00310 -0.00000 -0.00001 0.00000 -0.00001 -0.00310 D108 3.14052 -0.00000 -0.00001 0.00000 -0.00001 3.14051 D109 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00196 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13325 -0.00000 -0.00001 0.00000 -0.00001 3.13323 D112 -0.00526 -0.00000 -0.00001 -0.00000 -0.00001 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14010 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 -0.00001 0.00000 -0.00001 3.13787 D120 -0.00262 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D121 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.533442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798331 2.573589 2 9 0 -3.572327 -1.095917 1.759667 3 9 0 -7.055162 -1.116407 -1.391831 4 8 0 -0.881667 0.251770 -1.296565 5 7 0 -2.100865 2.061814 0.695103 6 7 0 1.546231 -1.029836 0.246293 7 7 0 -1.783322 2.763938 -0.428281 8 7 0 -3.431121 3.812779 0.715489 9 7 0 8.647344 1.037871 -1.643443 10 6 0 -1.568007 -0.225719 -0.156630 11 6 0 -0.895568 -1.586822 0.253538 12 6 0 -1.421193 0.808181 0.996141 13 6 0 -3.056808 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941476 15 6 0 0.474557 -1.415535 0.869724 16 6 0 -3.985491 -0.887746 0.477579 17 6 0 -3.549155 -0.280405 -1.777047 18 6 0 2.658456 -1.001100 1.070191 19 6 0 -5.327562 -1.112586 0.206103 20 6 0 -4.888650 -0.493077 -2.102010 21 6 0 -3.084928 2.704285 1.356085 22 6 0 2.416297 -1.385625 2.367686 23 6 0 -5.756780 -0.905726 -1.099520 24 6 0 3.951664 -0.572756 0.506307 25 6 0 -2.611852 3.799158 -0.368137 26 6 0 5.139246 -0.613985 1.258927 27 6 0 4.010816 -0.107316 -0.819322 28 6 0 6.345897 -0.201137 0.711880 29 6 0 5.213354 0.307404 -1.376617 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691119 -1.182597 32 1 0 -1.540982 -2.026100 1.019273 33 1 0 -0.359509 1.019333 1.139405 34 1 0 -1.841212 0.425652 1.925553 35 1 0 -0.158879 -2.148434 -1.712447 36 1 0 -1.805014 -2.721178 -1.371825 37 1 0 -0.415311 -3.518357 -0.614488 38 1 0 -1.052804 1.212442 -1.364468 39 1 0 -2.850144 0.033525 -2.542589 40 1 0 -6.007877 -1.435818 0.984255 41 1 0 -5.258282 -0.344622 -3.109979 42 1 0 -3.504670 2.338144 2.282334 43 1 0 3.104590 -1.445421 3.197564 44 1 0 -2.617162 4.566078 -1.130038 45 1 0 5.127238 -0.977058 2.280997 46 1 0 3.098151 -0.075218 -1.402121 47 1 0 7.255156 -0.238568 1.301763 48 1 0 5.246849 0.665938 -2.399682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674967 4.289110 6.324004 0.000000 5 N 5.155362 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338006 8.756422 3.149225 4.802191 7 N 6.021778 4.783946 6.616480 2.806758 1.362279 8 N 7.242204 5.020513 6.470808 4.819634 2.199063 9 N 9.388164 12.862915 15.851591 9.567672 11.047229 10 C 3.913740 2.906327 5.694552 1.413687 2.498438 11 C 2.854354 3.110378 6.392897 2.404877 3.867850 12 C 3.743294 2.972531 6.414676 2.420162 1.457454 13 C 5.060680 2.381942 4.152078 2.432485 2.948434 14 C 3.922586 4.126606 6.419978 2.829400 5.063888 15 C 1.768500 4.155891 7.867705 3.051566 4.330733 16 C 5.261369 1.363008 3.601370 3.752306 3.506998 17 C 6.304472 3.629592 3.624828 2.762166 3.700683 18 C 2.554217 6.269531 10.021438 4.438883 5.672148 19 C 6.561747 2.344075 2.353298 4.887275 4.552747 20 C 7.443159 4.124157 2.363614 4.154449 4.703515 21 C 6.040749 3.852529 6.157231 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194648 5.923439 23 C 7.528236 3.603187 1.347453 5.014514 5.039114 24 C 4.000363 7.645590 11.182518 5.224105 6.603764 25 C 7.163262 5.423267 6.704755 4.054563 2.099988 26 C 4.729097 8.739251 12.489298 6.597838 7.739316 27 C 4.998042 8.070476 11.126631 4.928803 6.659673 28 C 6.106560 10.013474 13.596018 7.515096 8.744656 29 C 6.318790 9.433652 12.350869 6.095801 7.801780 30 C 6.798241 10.333820 13.540948 7.306327 8.779789 31 C 8.226543 11.725277 14.803644 8.529980 10.010771 32 H 2.780858 2.353675 6.086637 3.314587 4.138791 33 H 3.351905 3.896307 7.469961 2.606867 2.077617 34 H 3.478423 2.310725 6.369322 3.366454 2.063602 35 H 4.396068 4.981465 6.980444 2.540936 5.224346 36 H 4.792156 3.946025 5.489968 3.113944 5.218882 37 H 3.806418 4.633743 7.103608 3.859608 5.974481 38 H 5.276019 4.629983 6.438369 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339894 3.893330 40 H 6.955272 2.578507 2.616222 5.859020 5.251835 41 H 8.399982 5.207719 2.603164 4.774820 5.498987 42 H 5.943791 3.474268 6.167610 4.903225 2.136897 43 H 2.457793 6.838927 11.153088 6.242427 6.757201 44 H 8.098458 6.428135 7.214916 4.653271 3.141503 45 H 4.459626 8.715982 12.724777 7.100416 7.999704 46 H 4.926664 7.452114 10.206564 3.994623 5.999585 47 H 6.805867 10.871022 14.588052 8.555678 9.653752 48 H 7.141063 9.908693 12.471248 6.240763 8.094138 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642120 12.615626 0.000000 10 C 3.241517 3.009685 4.532246 10.400033 0.000000 11 C 2.504530 4.492449 5.983154 10.077436 1.572582 12 C 3.570180 2.446446 3.625767 10.411321 1.555437 13 C 4.693648 3.474150 4.460148 11.857896 1.542539 14 C 3.050988 5.430214 7.080516 10.145192 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577040 16 C 5.538378 4.359464 4.739078 12.953581 2.585484 17 C 5.533399 3.769000 4.793832 12.268264 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468702 19 C 6.874408 5.290701 5.302376 14.259849 3.879737 20 C 6.870978 4.801310 5.348185 13.630012 3.857804 21 C 6.051689 2.209457 1.326262 12.223761 3.629639 22 C 2.320325 6.532465 7.996591 7.796694 4.857184 23 C 7.427017 5.450263 5.564821 14.544835 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570161 25 C 6.402059 1.327313 1.358541 11.662787 4.163409 26 C 3.756077 7.885365 9.661406 4.843463 6.865989 27 C 2.839147 6.478351 8.550159 4.846445 5.619293 28 C 4.892883 8.727877 10.568899 3.518430 7.961457 29 C 4.227273 7.475786 9.559891 3.520947 6.910822 30 C 5.089623 8.551522 10.529237 2.596307 7.988911 31 C 6.487795 9.674373 11.654772 1.164033 9.306511 32 H 3.334805 5.009850 6.144707 10.967223 2.150546 33 H 2.937446 2.743817 4.173470 9.426982 2.165717 34 H 4.051313 3.318353 3.932518 11.096052 2.198730 35 H 2.827601 5.330975 7.220700 9.365195 2.846584 36 H 4.087760 5.565720 7.049376 11.111076 2.785711 37 H 3.283493 6.432212 8.038004 10.195572 3.518495 38 H 3.791748 1.953776 4.091988 9.705730 1.947464 39 H 5.313823 3.614355 5.023482 11.576243 2.721007 40 H 7.600918 6.122097 5.853176 15.093026 4.741139 41 H 7.618102 5.378661 5.937736 14.050924 4.728058 42 H 6.403152 3.239101 2.152896 12.836428 4.033931 43 H 3.363211 7.399806 8.747850 7.766867 5.879750 44 H 7.109317 2.106054 2.153128 11.815284 5.000956 45 H 4.119030 8.312104 9.931710 5.643786 7.164694 46 H 2.457035 5.730440 7.888738 5.664870 4.831866 47 H 5.859347 9.679988 11.443499 3.498817 8.942891 48 H 4.855040 7.596797 9.742386 3.503370 7.229703 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661122 1.400493 3.653435 4.948148 18 C 3.693383 4.463464 5.945570 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711101 6.200494 21 C 4.941914 2.548094 3.665139 6.171531 5.466205 22 C 3.934279 4.628202 6.237231 4.770226 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569067 7.078230 5.360966 3.596195 25 C 5.686905 3.496407 4.291724 6.627779 6.184759 26 C 6.194853 6.717959 8.379650 6.637381 4.749030 27 C 5.235701 5.800065 7.084978 5.411795 4.131517 28 C 7.387084 7.837551 9.481630 7.716451 5.997692 29 C 6.600335 7.063850 8.354744 6.686939 5.520033 30 C 7.569652 7.996587 9.478828 7.745893 6.328445 31 C 8.946678 9.316516 10.778635 9.055797 7.742063 32 H 1.093561 2.836906 2.640375 2.156712 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839057 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757896 36 H 2.180747 4.267430 2.727676 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723345 38 H 3.237058 2.423141 2.761005 3.798055 3.772361 39 H 3.776800 3.894176 2.133264 3.661267 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647086 5.736936 3.432412 5.415956 7.060477 42 H 5.131158 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514317 7.241446 5.806998 3.512379 44 H 6.537304 4.480264 5.094936 7.347585 7.024063 45 H 6.384089 6.907957 8.652038 6.940986 4.881740 46 H 4.579950 5.191967 6.236115 4.654890 3.720345 47 H 8.327717 8.744605 10.467183 8.689967 6.895537 48 H 7.060014 7.484293 8.597898 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867357 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202424 2.429777 0.000000 21 C 3.805979 4.352057 6.840912 4.573880 5.043308 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846110 1.474391 9.299761 9.217419 25 C 4.956731 4.416605 7.272372 5.641814 5.158818 26 C 9.162220 9.209600 2.517896 10.531435 10.576825 27 C 8.138301 7.622359 2.489575 9.448140 8.999700 28 C 10.356829 10.203582 3.790191 11.719906 11.585260 29 C 9.459660 8.791327 3.771811 10.753245 10.159600 30 C 10.498893 10.024474 4.287609 11.829377 11.404252 31 C 11.845394 11.243221 5.719867 13.162131 12.614286 32 H 2.750437 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901651 4.138216 4.797320 4.180589 5.133440 35 H 4.585685 3.871391 4.122721 5.609732 5.026201 36 H 3.396505 3.027144 5.370723 4.181599 3.873812 37 H 4.567155 4.653692 4.315411 5.530941 5.601411 38 H 4.050256 2.937785 4.959918 5.113316 4.262215 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976609 3.404551 1.083821 42 H 3.727559 4.830875 7.113645 4.420544 5.399415 43 H 7.614366 8.389060 2.218597 8.953256 9.637652 44 H 5.848158 4.977512 7.979136 6.432633 5.630225 45 H 9.289893 9.603792 2.749821 10.659568 10.943628 46 H 7.373700 6.661031 2.676362 8.640321 8.028290 47 H 11.289502 11.234498 4.665269 12.660536 12.614376 48 H 9.794318 8.868649 4.638838 11.035009 10.205894 21 22 23 24 25 21 C 0.000000 22 C 6.929227 0.000000 23 C 5.118688 8.891063 0.000000 24 C 7.808633 2.546142 9.845985 0.000000 25 C 2.096542 7.723276 5.706262 7.934609 0.000000 26 C 8.868901 3.039610 11.152165 1.406588 9.066570 27 C 7.936440 3.785972 9.804178 1.406209 7.702196 28 C 9.889233 4.425659 12.257749 2.431607 9.869653 29 C 9.059481 4.970883 11.040485 2.431450 8.628049 30 C 9.982945 5.237014 12.215374 2.813406 9.676543 31 C 11.200042 6.645680 13.488124 4.245679 10.739944 32 H 4.987360 4.229478 4.849481 5.704779 6.083198 33 H 3.211530 3.872673 6.152168 4.639156 3.882417 34 H 2.657686 4.647859 5.123993 6.047189 4.151559 35 H 6.444109 4.884762 5.766845 4.929726 6.572525 36 H 6.206071 5.795438 4.357347 6.425140 6.646289 37 H 7.052041 4.632484 5.965936 5.385463 7.644050 38 H 3.708980 5.719580 5.165677 5.633066 3.180315 39 H 4.731569 7.338950 3.378339 7.478498 4.354884 40 H 5.081568 8.537160 2.164755 10.008284 6.384898 41 H 5.827952 9.486183 2.145993 9.897104 5.629583 42 H 1.080824 6.995112 5.199195 8.199056 3.155421 43 H 7.676017 1.079824 9.863066 2.953294 8.538006 44 H 3.141000 8.543568 6.308626 8.499101 1.081058 45 H 9.046956 2.742926 11.397141 2.166785 9.472257 46 H 7.318729 4.048893 8.898939 2.148982 6.977395 47 H 10.750846 5.085911 13.248462 3.414307 10.791184 48 H 9.363715 5.911746 11.191086 3.414182 8.700772 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919927 6.828967 6.155811 7.016896 34 H 7.088867 6.485725 8.300279 7.790072 8.618194 35 H 6.265280 4.727599 7.209816 5.916487 7.067706 36 H 7.719058 6.400110 8.782356 7.643940 8.757384 37 H 6.542031 5.591758 7.647034 6.848296 7.788458 38 H 6.968467 5.261102 7.813463 6.331191 7.543011 39 H 8.871367 7.075468 9.757756 8.151963 9.444718 40 H 11.180752 10.266061 12.418307 11.598645 12.618271 41 H 11.281334 9.550895 12.218190 10.634136 11.930886 42 H 9.191284 8.490174 10.293101 9.670355 10.518886 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628192 8.115864 10.317724 8.917067 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268787 0.000000 34 H 9.977623 2.631078 1.779306 0.000000 35 H 8.313092 3.063898 4.267091 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865170 4.903082 1.774250 38 H 8.706557 4.050764 2.605251 3.473452 3.495094 39 H 10.594621 4.317733 4.553258 4.597391 3.562721 40 H 13.977865 4.505864 6.160836 4.659636 6.480031 41 H 13.078836 5.804860 6.626886 6.134026 5.586657 42 H 11.782955 4.949547 3.596885 2.559689 6.876189 43 H 6.654800 5.163669 4.723453 5.438739 5.937396 44 H 10.961299 7.016731 4.777737 5.204024 7.174052 45 H 4.590678 6.867139 5.949218 7.117109 6.727760 46 H 4.607560 5.584858 4.428635 5.976755 3.873341 47 H 2.679847 8.980374 7.719572 9.141894 8.228060 48 H 2.681615 8.062939 6.639374 8.306986 6.133097 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832114 0.000000 39 H 3.170390 4.718246 2.451172 0.000000 40 H 4.986715 6.178166 6.089542 4.956700 0.000000 41 H 4.538090 6.305112 4.812203 2.502809 4.302947 42 H 6.468264 7.227331 4.536300 5.386980 4.711034 43 H 6.827230 5.587352 6.720142 8.402112 9.377413 44 H 7.336358 8.394762 3.707971 4.753275 7.210404 45 H 8.027526 6.749954 7.501750 9.376933 11.219749 46 H 5.571628 4.981966 4.346253 6.057615 9.511349 47 H 9.767195 8.559503 8.845136 10.815274 13.320745 48 H 7.890362 7.263285 6.407494 8.122910 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670419 0.000000 44 H 5.916980 4.170808 9.359739 0.000000 45 H 11.718430 9.246642 2.269486 10.116187 0.000000 46 H 8.533424 7.937050 4.799437 7.367527 4.300682 47 H 13.268792 11.107422 4.719932 11.245486 2.456075 48 H 10.577501 10.065120 6.354233 8.869373 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3057030453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000014 -0.000000014 -0.000000600 2 9 0.000000188 -0.000001138 -0.000000251 3 9 -0.000000020 -0.000000025 -0.000000118 4 8 0.000000093 0.000000545 0.000000300 5 7 0.000000183 -0.000000443 0.000001205 6 7 0.000000066 0.000000803 -0.000000390 7 7 -0.000000763 -0.000000174 0.000001240 8 7 -0.000000432 -0.000000720 0.000001798 9 7 -0.000000191 0.000001507 0.000000068 10 6 -0.000000179 -0.000000097 0.000000025 11 6 0.000000192 -0.000000272 -0.000000773 12 6 0.000000040 -0.000000641 0.000000537 13 6 0.000000016 -0.000000076 -0.000000032 14 6 0.000000105 0.000000430 -0.000001093 15 6 0.000000377 -0.000001470 -0.000000649 16 6 0.000000075 -0.000000538 -0.000000166 17 6 -0.000000040 0.000000471 0.000000131 18 6 0.000000033 -0.000000025 -0.000000508 19 6 0.000000044 -0.000000592 -0.000000235 20 6 -0.000000151 0.000000512 0.000000065 21 6 -0.000000263 -0.000001062 0.000001362 22 6 0.000000393 -0.000001654 -0.000000946 23 6 0.000000137 0.000000014 -0.000000008 24 6 0.000000053 0.000000219 -0.000000416 25 6 0.000000008 0.000000250 0.000001952 26 6 0.000000153 -0.000000092 -0.000000526 27 6 -0.000000001 0.000000736 -0.000000248 28 6 0.000000001 0.000000298 -0.000000497 29 6 -0.000000034 0.000001037 -0.000000028 30 6 -0.000000021 0.000000852 -0.000000151 31 6 -0.000000259 0.000001173 0.000000029 32 1 0.000000226 -0.000000574 -0.000000742 33 1 0.000000007 -0.000000582 0.000000501 34 1 0.000000046 -0.000001043 0.000000356 35 1 0.000000104 0.000000741 -0.000000926 36 1 0.000000151 0.000000456 -0.000001121 37 1 0.000000274 0.000000241 -0.000001518 38 1 -0.000000181 0.000000493 0.000000685 39 1 -0.000000175 0.000000869 0.000000180 40 1 0.000000188 -0.000000982 -0.000000289 41 1 -0.000000117 0.000000936 0.000000153 42 1 -0.000000093 -0.000001334 0.000001317 43 1 0.000000287 -0.000001254 -0.000000792 44 1 -0.000000511 0.000000307 0.000002245 45 1 0.000000199 -0.000000593 -0.000000629 46 1 -0.000000068 0.000000915 -0.000000160 47 1 0.000000059 0.000000050 -0.000000412 48 1 -0.000000212 0.000001542 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000594 RMS 0.000000093 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 1.36D-11 DEPred=-5.53D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 2.67D-04 DXMaxT set to 6.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00107 0.00240 0.00320 0.00482 0.00570 Eigenvalues --- 0.00664 0.00956 0.01222 0.01332 0.01454 Eigenvalues --- 0.01744 0.01830 0.01897 0.01994 0.02017 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02129 Eigenvalues --- 0.02131 0.02145 0.02162 0.02168 0.02191 Eigenvalues --- 0.02198 0.02226 0.02233 0.02244 0.02378 Eigenvalues --- 0.02404 0.02448 0.02772 0.02925 0.03801 Eigenvalues --- 0.04741 0.04873 0.05180 0.05524 0.05600 Eigenvalues --- 0.05626 0.05788 0.05950 0.06415 0.07228 Eigenvalues --- 0.07801 0.08126 0.08322 0.09399 0.12476 Eigenvalues --- 0.14668 0.14967 0.15297 0.15975 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16027 0.16092 0.16128 0.16298 0.17316 Eigenvalues --- 0.18101 0.18655 0.19864 0.20700 0.21948 Eigenvalues --- 0.22421 0.22679 0.22962 0.23905 0.24048 Eigenvalues --- 0.24147 0.24420 0.24720 0.24985 0.24999 Eigenvalues --- 0.25155 0.25500 0.25762 0.25925 0.26455 Eigenvalues --- 0.26679 0.27515 0.28529 0.28980 0.30569 Eigenvalues --- 0.31283 0.31744 0.32732 0.34206 0.34431 Eigenvalues --- 0.34540 0.34640 0.34660 0.34822 0.35135 Eigenvalues --- 0.35225 0.35419 0.35441 0.35494 0.35535 Eigenvalues --- 0.35625 0.35670 0.35685 0.35933 0.36079 Eigenvalues --- 0.36204 0.40734 0.41146 0.41343 0.41891 Eigenvalues --- 0.42524 0.42740 0.43948 0.44209 0.45249 Eigenvalues --- 0.45545 0.46118 0.46490 0.46936 0.47119 Eigenvalues --- 0.47326 0.48010 0.48800 0.49291 0.50583 Eigenvalues --- 0.51494 0.53049 0.53433 0.54772 0.59418 Eigenvalues --- 0.61991 0.63752 1.25450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.55141474D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84024 0.15976 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 -0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 -0.00000 -0.00000 2.62216 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 -0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 0.00000 -0.00000 2.62237 R44 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 -0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 -0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 -0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 -0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 -0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94177 0.00000 -0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 -0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.202093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798313 2.573595 2 9 0 -3.572330 -1.095915 1.759664 3 9 0 -7.055157 -1.116403 -1.391843 4 8 0 -0.881660 0.251772 -1.296559 5 7 0 -2.100865 2.061810 0.695110 6 7 0 1.546228 -1.029829 0.246295 7 7 0 -1.783326 2.763936 -0.428274 8 7 0 -3.431125 3.812773 0.715499 9 7 0 8.647343 1.037863 -1.643451 10 6 0 -1.568005 -0.225719 -0.156627 11 6 0 -0.895568 -1.586823 0.253540 12 6 0 -1.421191 0.808178 0.996147 13 6 0 -3.056805 -0.467984 -0.479440 14 6 0 -0.814547 -2.554458 -0.941473 15 6 0 0.474557 -1.415536 0.869725 16 6 0 -3.985491 -0.887743 0.477575 17 6 0 -3.549148 -0.280404 -1.777050 18 6 0 2.658454 -1.001097 1.070190 19 6 0 -5.327561 -1.112583 0.206095 20 6 0 -4.888643 -0.493074 -2.102017 21 6 0 -3.084930 2.704278 1.356092 22 6 0 2.416299 -1.385629 2.367684 23 6 0 -5.756776 -0.905722 -1.099529 24 6 0 3.951662 -0.572753 0.506305 25 6 0 -2.611855 3.799156 -0.368126 26 6 0 5.139243 -0.613969 1.258929 27 6 0 4.010816 -0.107327 -0.819328 28 6 0 6.345893 -0.201123 0.711881 29 6 0 5.213354 0.307390 -1.376625 30 6 0 6.392705 0.264626 -0.614122 31 6 0 7.636226 0.691114 -1.182604 32 1 0 -1.540984 -2.026098 1.019276 33 1 0 -0.359507 1.019329 1.139411 34 1 0 -1.841210 0.425647 1.925558 35 1 0 -0.158880 -2.148438 -1.712444 36 1 0 -1.805017 -2.721175 -1.371823 37 1 0 -0.415318 -3.518359 -0.614483 38 1 0 -1.052800 1.212444 -1.364462 39 1 0 -2.850135 0.033525 -2.542591 40 1 0 -6.007879 -1.435813 0.984245 41 1 0 -5.258271 -0.344620 -3.109987 42 1 0 -3.504670 2.338134 2.282341 43 1 0 3.104593 -1.445431 3.197560 44 1 0 -2.617167 4.566078 -1.130026 45 1 0 5.127233 -0.977030 2.281003 46 1 0 3.098152 -0.075239 -1.402130 47 1 0 7.255151 -0.238545 1.301766 48 1 0 5.246851 0.665912 -2.399695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697073 0.000000 4 O 4.674955 4.289110 6.324006 0.000000 5 N 5.155343 3.642762 6.245113 2.954563 0.000000 6 N 2.575861 5.338005 8.756416 3.149213 4.802183 7 N 6.021762 4.783937 6.616472 2.806757 1.362279 8 N 7.242184 5.020502 6.470802 4.819635 2.199063 9 N 9.388163 12.862916 15.851583 9.567663 11.047230 10 C 3.913731 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392896 2.404876 3.867848 12 C 3.743276 2.972529 6.414677 2.420161 1.457454 13 C 5.060675 2.381942 4.152078 2.432486 2.948432 14 C 3.922592 4.126604 6.419973 2.829402 5.063887 15 C 1.768499 4.155893 7.867704 3.051562 4.330731 16 C 5.261367 1.363008 3.601369 3.752307 3.506993 17 C 6.304467 3.629592 3.624828 2.762168 3.700685 18 C 2.554217 6.269533 10.021435 4.438872 5.672142 19 C 6.561747 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154452 4.703516 21 C 6.040729 3.852518 6.157228 4.231518 1.348350 22 C 1.725421 6.026384 10.193871 5.194640 5.923437 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182513 5.224094 6.603760 25 C 7.163245 5.423258 6.704749 4.054565 2.099989 26 C 4.729097 8.739252 12.489293 6.597825 7.739305 27 C 4.998043 8.070478 11.126624 4.928795 6.659679 28 C 6.106560 10.013474 13.596012 7.515083 8.744648 29 C 6.318790 9.433654 12.350862 6.095794 7.801787 30 C 6.798241 10.333821 13.540941 7.306317 8.779788 31 C 8.226542 11.725278 14.803636 8.529970 10.010772 32 H 2.780860 2.353674 6.086637 3.314587 4.138785 33 H 3.351885 3.896307 7.469962 2.606863 2.077618 34 H 3.478404 2.310725 6.369326 3.366453 2.063602 35 H 4.396072 4.981464 6.980439 2.540941 5.224349 36 H 4.792162 3.946020 5.489961 3.113947 5.218878 37 H 3.806430 4.633739 7.103601 3.859610 5.974479 38 H 5.276006 4.629980 6.438367 0.978157 2.462052 39 H 6.520607 4.506284 4.508743 2.339898 3.893335 40 H 6.955274 2.578508 2.616221 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774823 5.498990 42 H 5.943769 3.474257 6.167611 4.903225 2.136897 43 H 2.457793 6.838933 11.153089 6.242421 6.757202 44 H 8.098441 6.428126 7.214908 4.653273 3.141504 45 H 4.459626 8.715981 12.724773 7.100401 7.999687 46 H 4.926664 7.452118 10.206558 3.994620 5.999598 47 H 6.805867 10.871022 14.588046 8.555665 9.653740 48 H 7.141063 9.908696 12.471240 6.240759 8.094151 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642125 12.615632 0.000000 10 C 3.241511 3.009682 4.532244 10.400030 0.000000 11 C 2.504529 4.492447 5.983151 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411321 1.555437 13 C 4.693642 3.474143 4.460143 11.857891 1.542539 14 C 3.050991 5.430214 7.080514 10.145191 2.570352 15 C 1.298428 4.924513 6.527891 8.895485 2.577039 16 C 5.538375 4.359455 4.739070 12.953579 2.585484 17 C 5.533392 3.768995 4.793832 12.268254 2.560017 18 C 1.384440 6.012510 7.770594 6.883894 4.468697 19 C 6.874405 5.290692 5.302367 14.259845 3.879736 20 C 6.870971 4.801304 5.348184 13.630002 3.857804 21 C 6.051681 2.209456 1.326262 12.223765 3.629637 22 C 2.320325 6.532466 7.996591 7.796693 4.857182 23 C 7.427013 5.450254 5.564816 14.544827 4.347099 24 C 2.462242 6.700524 8.589654 5.409709 5.570156 25 C 6.402053 1.327313 1.358541 11.662792 4.163409 26 C 3.756078 7.885357 9.661396 4.843462 6.865983 27 C 2.839147 6.478361 8.550168 4.846444 5.619291 28 C 4.892883 8.727871 10.568892 3.518429 7.961451 29 C 4.227273 7.475796 9.559902 3.520947 6.910820 30 C 5.089623 8.551524 10.529239 2.596307 7.988907 31 C 6.487794 9.674376 11.654776 1.164033 9.306507 32 H 3.334806 5.009846 6.144700 10.967223 2.150545 33 H 2.937437 2.743820 4.173472 9.426983 2.165716 34 H 4.051306 3.318354 3.932518 11.096052 2.198730 35 H 2.827603 5.330979 7.220703 9.365193 2.846586 36 H 4.087762 5.565716 7.049371 11.111074 2.785710 37 H 3.283502 6.432212 8.038000 10.195576 3.518494 38 H 3.791738 1.953777 4.091990 9.705724 1.947463 39 H 5.313814 3.614355 5.023487 11.576232 2.721008 40 H 7.600917 6.122087 5.853165 15.093024 4.741139 41 H 7.618094 5.378657 5.937737 14.050911 4.728058 42 H 6.403143 3.239100 2.152896 12.836431 4.033929 43 H 3.363212 7.399810 8.747854 7.766867 5.879749 44 H 7.109311 2.106054 2.153128 11.815290 5.000956 45 H 4.119031 8.312089 9.931692 5.643785 7.164686 46 H 2.457034 5.730457 7.888755 5.664870 4.831868 47 H 5.859347 9.679979 11.443487 3.498817 8.942883 48 H 4.855039 7.596815 9.742404 3.503370 7.229704 11 12 13 14 15 11 C 0.000000 12 C 2.561986 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928067 3.097510 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853119 4.508257 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463459 5.945566 4.303656 2.231894 19 C 4.457545 4.424164 2.458007 4.874752 5.847800 20 C 4.763358 4.828571 2.447247 4.711096 6.200492 21 C 4.941910 2.548094 3.665135 6.171528 5.466203 22 C 3.934278 4.628200 6.237231 4.770225 2.452577 23 C 5.091761 5.111419 2.804633 5.212383 6.554951 24 C 4.958616 5.569063 7.078226 5.360967 3.596195 25 C 5.686904 3.496408 4.291720 6.627780 6.184759 26 C 6.194853 6.717950 8.379644 6.637385 4.749030 27 C 5.235701 5.800069 7.084974 5.411792 4.131518 28 C 7.387084 7.837544 9.481624 7.716455 5.997691 29 C 6.600335 7.063854 8.354740 6.686937 5.520033 30 C 7.569651 7.996586 9.478823 7.745894 6.328445 31 C 8.946677 9.316515 10.778630 9.055796 7.742062 32 H 1.093561 2.836901 2.640375 2.156713 2.111293 33 H 2.804310 1.091917 3.479683 4.160420 2.587850 34 H 2.782071 1.089290 2.839060 4.260861 3.141261 35 H 2.173296 4.203746 3.569622 1.090481 2.757895 36 H 2.180747 4.267428 2.727672 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237058 2.423142 2.761003 3.798057 3.772359 39 H 3.776798 3.894179 2.133264 3.661264 4.979685 40 H 5.166474 5.106207 3.433352 5.650704 6.483479 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131153 2.887204 3.962615 6.447263 5.649759 43 H 4.968756 5.514317 7.241447 5.806995 3.512378 44 H 6.537304 4.480265 5.094931 7.347586 7.024064 45 H 6.384089 6.907943 8.652032 6.940993 4.881740 46 H 4.579949 5.191977 6.236113 4.654884 3.720346 47 H 8.327716 8.744595 10.467176 8.689971 6.895536 48 H 7.060013 7.484301 8.597895 7.016961 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867350 0.000000 19 C 1.387590 2.790723 8.033401 0.000000 20 C 2.761474 1.394661 8.202418 2.429778 0.000000 21 C 3.805971 4.352057 6.840907 4.573873 5.043308 22 C 6.693528 7.347577 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690965 1.389845 1.388854 24 C 7.943453 7.846103 1.474392 9.299759 9.217412 25 C 4.956724 4.416604 7.272368 5.641805 5.158816 26 C 9.162218 9.209591 2.517896 10.531432 10.576818 27 C 8.138300 7.622351 2.489576 9.448138 8.999692 28 C 10.356826 10.203573 3.790191 11.719902 11.585252 29 C 9.459659 8.791319 3.771811 10.753242 10.159591 30 C 10.498890 10.024465 4.287608 11.829374 11.404242 31 C 11.845391 11.243211 5.719866 13.162126 12.614276 32 H 2.750438 3.860001 4.323020 3.979188 4.826951 33 H 4.150025 4.513187 3.632493 5.486136 5.771247 34 H 2.901653 4.138220 4.797315 4.180592 5.133445 35 H 4.585683 3.871388 4.122720 5.609729 5.026198 36 H 3.396501 3.027139 5.370723 4.181592 3.873806 37 H 4.567151 4.653688 4.315416 5.530935 5.601406 38 H 4.050254 2.937784 4.959909 5.113314 4.262214 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845199 2.168398 8.976602 3.404551 1.083821 42 H 3.727553 4.830877 7.113640 4.420540 5.399418 43 H 7.614370 8.389058 2.218598 8.953260 9.637651 44 H 5.848149 4.977511 7.979133 6.432623 5.630221 45 H 9.289891 9.603784 2.749821 10.659565 10.943621 46 H 7.373700 6.661025 2.676362 8.640319 8.028283 47 H 11.289499 11.234489 4.665269 12.660532 12.614367 48 H 9.794318 8.868641 4.638838 11.035006 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929226 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808630 2.546142 9.845981 0.000000 25 C 2.096542 7.723276 5.706256 7.934606 0.000000 26 C 8.868891 3.039609 11.152160 1.406588 9.066560 27 C 7.936447 3.785973 9.804172 1.406210 7.702205 28 C 9.889227 4.425658 12.257743 2.431607 9.869646 29 C 9.059489 4.970884 11.040479 2.431450 8.628059 30 C 9.982946 5.237013 12.215368 2.813405 9.676545 31 C 11.200045 6.645679 13.488116 4.245678 10.739947 32 H 4.987351 4.229479 4.849482 5.704779 6.083193 33 H 3.211532 3.872670 6.152169 4.639152 3.882419 34 H 2.657685 4.647857 5.123997 6.047185 4.151560 35 H 6.444110 4.884758 5.766841 4.929725 6.572531 36 H 6.206065 5.795437 4.357341 6.425140 6.646286 37 H 7.052036 4.632484 5.965929 5.385469 7.644050 38 H 3.708981 5.719575 5.165675 5.633058 3.180317 39 H 4.731573 7.338945 3.378339 7.478488 4.354888 40 H 5.081560 8.537165 2.164755 10.008284 6.384888 41 H 5.827955 9.486180 2.145993 9.897095 5.629582 42 H 1.080824 6.995110 5.199195 8.199052 3.155421 43 H 7.676020 1.079824 9.863068 2.953294 8.538009 44 H 3.141001 8.543569 6.308618 8.499099 1.081058 45 H 9.046940 2.742924 11.397137 2.166785 9.472240 46 H 7.318744 4.048894 8.898933 2.148982 6.977413 47 H 10.750835 5.085910 13.248456 3.414307 10.791172 48 H 9.363731 5.911746 11.191080 3.414182 8.700790 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832055 6.155049 8.101102 7.537015 8.417768 33 H 5.737439 4.919933 6.828959 6.155817 7.016895 34 H 7.088859 6.485728 8.300272 7.790076 8.618193 35 H 6.265282 4.727595 7.209817 5.916482 7.067704 36 H 7.719061 6.400106 8.782358 7.643936 8.757383 37 H 6.542041 5.591758 7.647044 6.848297 7.788462 38 H 6.968455 5.261100 7.813453 6.331190 7.543004 39 H 8.871356 7.075459 9.757745 8.151953 9.444707 40 H 11.180752 10.266061 12.418306 11.598644 12.618270 41 H 11.281324 9.550885 12.218179 10.634124 11.930874 42 H 9.191274 8.490181 10.293094 9.670362 10.518886 43 H 2.930771 4.329799 4.270004 5.333145 5.316474 44 H 9.628182 8.115874 10.317717 8.917079 9.997321 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404488 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268784 0.000000 34 H 9.977622 2.631071 1.779306 0.000000 35 H 8.313090 3.063898 4.267093 4.763530 0.000000 36 H 10.040746 2.504036 4.731508 4.558127 1.775899 37 H 9.103285 2.482566 4.865170 4.903077 1.774250 38 H 8.706551 4.050763 2.605250 3.473453 3.495099 39 H 10.594610 4.317733 4.553260 4.597395 3.562719 40 H 13.977863 4.505865 6.160837 4.659639 6.480028 41 H 13.078823 5.804861 6.626887 6.134031 5.586652 42 H 11.782957 4.949537 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723453 5.438740 5.937391 44 H 10.961303 7.016726 4.777740 5.204024 7.174059 45 H 4.590678 6.867140 5.949202 7.117095 6.727764 46 H 4.607559 5.584858 4.428647 5.976763 3.873332 47 H 2.679846 8.980375 7.719561 9.141885 8.228062 48 H 2.681615 8.062938 6.639384 8.306994 6.133091 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832116 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986709 6.178160 6.089540 4.956699 0.000000 41 H 4.538083 6.305106 4.812202 2.502809 4.302947 42 H 6.468257 7.227323 4.536300 5.386985 4.711028 43 H 6.827228 5.587350 6.720139 8.402109 9.377420 44 H 7.336356 8.394763 3.707973 4.753278 7.210393 45 H 8.027532 6.749968 7.501735 9.376923 11.219750 46 H 5.571621 4.981961 4.346257 6.057607 9.511348 47 H 9.767199 8.559515 8.845123 10.815263 13.320745 48 H 7.890356 7.263282 6.407496 8.122901 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670420 0.000000 44 H 5.916978 4.170809 9.359742 0.000000 45 H 11.718422 9.246625 2.269483 10.116170 0.000000 46 H 8.533414 7.937063 4.799439 7.367546 4.300682 47 H 13.268781 11.107410 4.719931 11.245474 2.456074 48 H 10.577489 10.065133 6.354235 8.869393 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3066538380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1317 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2263 2129. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000586 -0.000002166 -0.000001073 2 9 0.000000146 -0.000001108 -0.000000108 3 9 -0.000000174 -0.000000002 -0.000000178 4 8 -0.000000275 0.000000444 0.000000223 5 7 -0.000000677 -0.000000170 0.000000914 6 7 -0.000000118 -0.000001023 -0.000000300 7 7 0.000000184 0.000000278 0.000001515 8 7 -0.000000286 -0.000000787 0.000002066 9 7 -0.000000426 0.000001458 0.000000179 10 6 -0.000000024 -0.000000190 0.000000106 11 6 0.000000255 -0.000000190 -0.000000759 12 6 -0.000000039 -0.000000613 0.000000211 13 6 0.000000031 -0.000000054 0.000000023 14 6 0.000000138 0.000000406 -0.000000929 15 6 -0.000000060 0.000001006 -0.000000774 16 6 0.000000417 -0.000000529 -0.000000349 17 6 -0.000000070 0.000000554 0.000000101 18 6 0.000000533 -0.000000310 -0.000000422 19 6 -0.000000381 -0.000000575 -0.000000506 20 6 -0.000000108 0.000000486 0.000000032 21 6 0.000000049 -0.000000706 0.000001510 22 6 0.000000016 -0.000000105 -0.000000551 23 6 0.000000369 -0.000000067 0.000000296 24 6 0.000000052 -0.000000041 -0.000000493 25 6 -0.000000426 -0.000000563 0.000001787 26 6 0.000000078 -0.000000023 -0.000000667 27 6 -0.000000084 0.000000665 -0.000000067 28 6 -0.000000145 0.000000225 -0.000000544 29 6 -0.000000055 0.000001102 0.000000069 30 6 -0.000000107 0.000000810 -0.000000054 31 6 0.000000342 0.000001338 -0.000000275 32 1 0.000000280 -0.000000729 -0.000000768 33 1 -0.000000097 -0.000000453 0.000000499 34 1 -0.000000022 -0.000000992 0.000000370 35 1 0.000000098 0.000000772 -0.000000901 36 1 0.000000167 0.000000427 -0.000001132 37 1 0.000000310 0.000000169 -0.000001589 38 1 -0.000000160 0.000000575 0.000000606 39 1 -0.000000104 0.000000909 0.000000207 40 1 0.000000262 -0.000000976 -0.000000257 41 1 -0.000000122 0.000000928 0.000000182 42 1 -0.000000179 -0.000001307 0.000001354 43 1 0.000000343 -0.000001087 -0.000000738 44 1 -0.000000520 0.000000289 0.000002265 45 1 0.000000187 -0.000000617 -0.000000545 46 1 -0.000000121 0.000000921 -0.000000175 47 1 0.000000113 0.000000049 -0.000000419 48 1 -0.000000176 0.000001571 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002265 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000586 RMS 0.000000120 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 5.46D-12 DEPred=-4.20D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00107 0.00240 0.00311 0.00472 0.00587 Eigenvalues --- 0.00661 0.00956 0.01221 0.01389 0.01458 Eigenvalues --- 0.01745 0.01809 0.01905 0.01994 0.02017 Eigenvalues --- 0.02081 0.02089 0.02105 0.02120 0.02129 Eigenvalues --- 0.02133 0.02144 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02369 Eigenvalues --- 0.02445 0.02523 0.02832 0.03011 0.03803 Eigenvalues --- 0.04738 0.04868 0.05181 0.05523 0.05599 Eigenvalues --- 0.05624 0.05813 0.05976 0.06418 0.07174 Eigenvalues --- 0.07881 0.08125 0.08306 0.09416 0.12496 Eigenvalues --- 0.14729 0.14966 0.15261 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16025 0.16094 0.16131 0.16275 0.17316 Eigenvalues --- 0.18077 0.18666 0.19917 0.20769 0.21957 Eigenvalues --- 0.22414 0.22678 0.22961 0.23901 0.24042 Eigenvalues --- 0.24187 0.24407 0.24738 0.24979 0.24999 Eigenvalues --- 0.25162 0.25588 0.25766 0.25902 0.26482 Eigenvalues --- 0.26701 0.27481 0.28584 0.29147 0.30587 Eigenvalues --- 0.31314 0.31753 0.32709 0.34204 0.34436 Eigenvalues --- 0.34540 0.34630 0.34667 0.34825 0.35135 Eigenvalues --- 0.35212 0.35424 0.35444 0.35504 0.35535 Eigenvalues --- 0.35623 0.35675 0.35683 0.35944 0.36084 Eigenvalues --- 0.36169 0.40799 0.41153 0.41335 0.41886 Eigenvalues --- 0.42539 0.42784 0.43911 0.44203 0.45265 Eigenvalues --- 0.45528 0.46113 0.46557 0.46893 0.47119 Eigenvalues --- 0.47303 0.47982 0.48779 0.49281 0.50610 Eigenvalues --- 0.51501 0.52997 0.53462 0.54729 0.59408 Eigenvalues --- 0.62252 0.63765 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.73830305D-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= 1.06587643D-03 Quartic linear search produced a step of -0.53748. Iteration 1 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62216 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 0.00000 -0.00000 1.79170 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 -0.00000 0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 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-0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 -0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 -0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.101188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798319 2.573594 2 9 0 -3.572328 -1.095916 1.759667 3 9 0 -7.055161 -1.116408 -1.391834 4 8 0 -0.881665 0.251769 -1.296562 5 7 0 -2.100865 2.061813 0.695103 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783323 2.763936 -0.428282 8 7 0 -3.431125 3.812777 0.715486 9 7 0 8.647344 1.037868 -1.643446 10 6 0 -1.568007 -0.225719 -0.156628 11 6 0 -0.895568 -1.586822 0.253540 12 6 0 -1.421193 0.808181 0.996143 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941473 15 6 0 0.474557 -1.415534 0.869726 16 6 0 -3.985491 -0.887745 0.477578 17 6 0 -3.549152 -0.280406 -1.777047 18 6 0 2.658455 -1.001097 1.070192 19 6 0 -5.327561 -1.112586 0.206101 20 6 0 -4.888648 -0.493077 -2.102011 21 6 0 -3.084931 2.704283 1.356083 22 6 0 2.416298 -1.385626 2.367686 23 6 0 -5.756778 -0.905726 -1.099522 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611853 3.799156 -0.368139 26 6 0 5.139248 -0.613990 1.258924 27 6 0 4.010814 -0.107309 -0.819320 28 6 0 6.345898 -0.201143 0.711877 29 6 0 5.213352 0.307410 -1.376616 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636227 0.691117 -1.182600 32 1 0 -1.540982 -2.026099 1.019275 33 1 0 -0.359509 1.019333 1.139407 34 1 0 -1.841213 0.425653 1.925555 35 1 0 -0.158878 -2.148435 -1.712444 36 1 0 -1.805013 -2.721176 -1.371823 37 1 0 -0.415312 -3.518357 -0.614485 38 1 0 -1.052802 1.212442 -1.364465 39 1 0 -2.850141 0.033523 -2.542589 40 1 0 -6.007877 -1.435817 0.984253 41 1 0 -5.258278 -0.344624 -3.109981 42 1 0 -3.504673 2.338143 2.282332 43 1 0 3.104592 -1.445424 3.197564 44 1 0 -2.617164 4.566076 -1.130040 45 1 0 5.127240 -0.977068 2.280992 46 1 0 3.098148 -0.075207 -1.402117 47 1 0 7.255158 -0.238580 1.301757 48 1 0 5.246846 0.665947 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155354 3.642768 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802187 7 N 6.021771 4.783944 6.616478 2.806757 1.362279 8 N 7.242195 5.020510 6.470803 4.819633 2.199063 9 N 9.388164 12.862916 15.851588 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743286 2.972531 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126606 6.419977 2.829399 5.063887 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506997 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438879 5.672147 19 C 6.561747 2.344075 2.353298 4.887275 4.552747 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040741 3.852526 6.157228 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194645 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182516 5.224101 6.603764 25 C 7.163254 5.423265 6.704752 4.054562 2.099989 26 C 4.729097 8.739253 12.489297 6.597835 7.739319 27 C 4.998042 8.070475 11.126628 4.928797 6.659669 28 C 6.106560 10.013476 13.596017 7.515093 8.744659 29 C 6.318789 9.433651 12.350866 6.095796 7.801777 30 C 6.798241 10.333820 13.540946 7.306323 8.779789 31 C 8.226543 11.725278 14.803642 8.529976 10.010772 32 H 2.780859 2.353675 6.086637 3.314587 4.138790 33 H 3.351896 3.896308 7.469961 2.606865 2.077617 34 H 3.478416 2.310726 6.369323 3.366453 2.063602 35 H 4.396070 4.981465 6.980443 2.540937 5.224346 36 H 4.792160 3.946024 5.489966 3.113944 5.218880 37 H 3.806425 4.633742 7.103606 3.859607 5.974480 38 H 5.276012 4.629982 6.438370 0.978157 2.462050 39 H 6.520611 4.506284 4.508743 2.339896 3.893331 40 H 6.955272 2.578507 2.616222 5.859020 5.251834 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943783 3.474265 6.167607 4.903224 2.136897 43 H 2.457793 6.838930 11.153089 6.242425 6.757204 44 H 8.098450 6.428134 7.214913 4.653271 3.141503 45 H 4.459626 8.715985 12.724777 7.100414 7.999710 46 H 4.926664 7.452112 10.206560 3.994616 5.999577 47 H 6.805867 10.871025 14.588051 8.555676 9.653757 48 H 7.141063 9.908692 12.471244 6.240758 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642121 12.615628 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474148 4.460145 11.857894 1.542539 14 C 3.050989 5.430212 7.080514 10.145190 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538377 4.359461 4.739075 12.953580 2.585484 17 C 5.533397 3.768998 4.793829 12.268260 2.560017 18 C 1.384441 6.012512 7.770597 6.883894 4.468700 19 C 6.874407 5.290699 5.302372 14.259848 3.879737 20 C 6.870976 4.801307 5.348182 13.630009 3.857804 21 C 6.051685 2.209456 1.326262 12.223763 3.629637 22 C 2.320325 6.532467 7.996594 7.796694 4.857184 23 C 7.427016 5.450260 5.564817 14.544832 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662789 4.163409 26 C 3.756077 7.885368 9.661411 4.843463 6.865989 27 C 2.839147 6.478347 8.550155 4.846444 5.619290 28 C 4.892883 8.727880 10.568904 3.518430 7.961457 29 C 4.227273 7.475783 9.559889 3.520947 6.910820 30 C 5.089623 8.551523 10.529239 2.596307 7.988910 31 C 6.487794 9.674374 11.654774 1.164033 9.306510 32 H 3.334805 5.009849 6.144705 10.967222 2.150546 33 H 2.937442 2.743818 4.173471 9.426983 2.165717 34 H 4.051310 3.318353 3.932518 11.096053 2.198730 35 H 2.827601 5.330974 7.220699 9.365192 2.846585 36 H 4.087761 5.565717 7.049372 11.111074 2.785710 37 H 3.283497 6.432211 8.038002 10.195572 3.518494 38 H 3.791742 1.953775 4.091987 9.705727 1.947463 39 H 5.313820 3.614354 5.023480 11.576240 2.721008 40 H 7.600917 6.122094 5.853172 15.093025 4.741138 41 H 7.618099 5.378659 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836431 4.033930 43 H 3.363211 7.399810 8.747855 7.766867 5.879750 44 H 7.109313 2.106054 2.153128 11.815286 5.000956 45 H 4.119030 8.312109 9.931718 5.643785 7.164695 46 H 2.457035 5.730432 7.888730 5.664870 4.831862 47 H 5.859346 9.679994 11.443507 3.498817 8.942891 48 H 4.855040 7.596792 9.742380 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686905 3.496408 4.291722 6.627778 6.184758 26 C 6.194852 6.717961 8.379650 6.637379 4.749030 27 C 5.235701 5.800062 7.084975 5.411796 4.131518 28 C 7.387083 7.837553 9.481629 7.716449 5.997691 29 C 6.600335 7.063848 8.354741 6.686940 5.520033 30 C 7.569652 7.996587 9.478827 7.745892 6.328445 31 C 8.946677 9.316517 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804311 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839058 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761005 3.798054 3.772359 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647086 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094934 7.347584 7.024063 45 H 6.384088 6.907961 8.652038 6.940983 4.881740 46 H 4.579950 5.191961 6.236111 4.654893 3.720346 47 H 8.327716 8.744608 10.467182 8.689964 6.895536 48 H 7.060014 7.484289 8.597895 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805976 4.352054 6.840911 4.573876 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956729 4.416603 7.272371 5.641811 5.158816 26 C 9.162221 9.209598 2.517896 10.531435 10.576823 27 C 8.138299 7.622355 2.489575 9.448139 8.999696 28 C 10.356829 10.203580 3.790191 11.719906 11.585258 29 C 9.459659 8.791323 3.771811 10.753243 10.159596 30 C 10.498892 10.024471 4.287608 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614283 32 H 2.750438 3.860002 4.323019 3.979189 4.826951 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901651 4.138217 4.797319 4.180590 5.133441 35 H 4.585685 3.871391 4.122719 5.609731 5.026201 36 H 3.396504 3.027142 5.370723 4.181597 3.873810 37 H 4.567154 4.653690 4.315412 5.530939 5.601409 38 H 4.050256 2.937786 4.959914 5.113316 4.262216 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830873 7.113646 4.420541 5.399413 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848155 4.977510 7.979135 6.432630 5.630222 45 H 9.289895 9.603791 2.749821 10.659569 10.943627 46 H 7.373697 6.661027 2.676362 8.640318 8.028286 47 H 11.289503 11.234497 4.665269 12.660536 12.614374 48 H 9.794316 8.868644 4.638838 11.035007 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723277 5.706259 7.934608 0.000000 26 C 8.868906 3.039610 11.152164 1.406588 9.066574 27 C 7.936436 3.785972 9.804175 1.406209 7.702192 28 C 9.889238 4.425659 12.257748 2.431607 9.869657 29 C 9.059478 4.970883 11.040482 2.431449 8.628045 30 C 9.982946 5.237014 12.215372 2.813405 9.676543 31 C 11.200044 6.645679 13.488121 4.245679 10.739945 32 H 4.987358 4.229478 4.849482 5.704779 6.083197 33 H 3.211531 3.872674 6.152168 4.639155 3.882418 34 H 2.657685 4.647861 5.123994 6.047189 4.151559 35 H 6.444107 4.884760 5.766844 4.929724 6.572525 36 H 6.206068 5.795438 4.357345 6.425139 6.646286 37 H 7.052039 4.632484 5.965933 5.385464 7.644049 38 H 3.708979 5.719578 5.165678 5.633062 3.180314 39 H 4.731567 7.338949 3.378339 7.478495 4.354883 40 H 5.081565 8.537162 2.164755 10.008284 6.384895 41 H 5.827950 9.486182 2.145993 9.897101 5.629581 42 H 1.080824 6.995115 5.199192 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538009 44 H 3.141001 8.543570 6.308623 8.499100 1.081058 45 H 9.046964 2.742926 11.397141 2.166785 9.472264 46 H 7.318722 4.048893 8.898935 2.148982 6.977386 47 H 10.750853 5.085911 13.248461 3.414307 10.791190 48 H 9.363711 5.911745 11.191082 3.414182 8.700765 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737451 4.919924 6.828969 6.155809 7.016897 34 H 7.088870 6.485723 8.300281 7.790071 8.618195 35 H 6.265276 4.727599 7.209812 5.916486 7.067704 36 H 7.719056 6.400110 8.782353 7.643940 8.757382 37 H 6.542029 5.591762 7.647033 6.848299 7.788458 38 H 6.968465 5.261096 7.813461 6.331186 7.543007 39 H 8.871364 7.075464 9.757753 8.151959 9.444714 40 H 11.180753 10.266059 12.418308 11.598643 12.618271 41 H 11.281331 9.550891 12.218187 10.634131 11.930882 42 H 9.191290 8.490172 10.293107 9.670353 10.518888 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628196 8.115859 10.317728 8.917064 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268787 0.000000 34 H 9.977623 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504036 4.731508 4.558130 1.775899 37 H 9.103281 2.482567 4.865170 4.903082 1.774250 38 H 8.706554 4.050764 2.605249 3.473451 3.495094 39 H 10.594618 4.317733 4.553259 4.597392 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480030 41 H 13.078831 5.804861 6.626886 6.134027 5.586656 42 H 11.782958 4.949545 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438742 5.937393 44 H 10.961300 7.016730 4.777738 5.204024 7.174052 45 H 4.590678 6.867138 5.949223 7.117113 6.727755 46 H 4.607560 5.584859 4.428628 5.976750 3.873344 47 H 2.679847 8.980373 7.719576 9.141898 8.228055 48 H 2.681615 8.062939 6.639370 8.306984 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170387 4.718244 2.451174 0.000000 40 H 4.986713 6.178164 6.089542 4.956700 0.000000 41 H 4.538087 6.305109 4.812204 2.502809 4.302947 42 H 6.468261 7.227329 4.536299 5.386979 4.711031 43 H 6.827230 5.587351 6.720140 8.402112 9.377416 44 H 7.336355 8.394761 3.707971 4.753274 7.210401 45 H 8.027522 6.749950 7.501749 9.376931 11.219751 46 H 5.571630 4.981973 4.346244 6.057610 9.511346 47 H 9.767191 8.559500 8.845135 10.815272 13.320747 48 H 7.890362 7.263289 6.407487 8.122905 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916977 4.170808 9.359742 0.000000 45 H 11.718429 9.246650 2.269486 10.116194 0.000000 46 H 8.533419 7.937043 4.799437 7.367518 4.300682 47 H 13.268789 11.107429 4.719932 11.245493 2.456074 48 H 10.577496 10.065116 6.354233 8.869366 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061399414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000004 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3609 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000001130 -0.000000894 2 9 0.000000161 -0.000001103 -0.000000323 3 9 -0.000000075 -0.000000018 -0.000000121 4 8 -0.000000065 0.000000467 0.000000226 5 7 -0.000000320 -0.000000512 0.000001305 6 7 -0.000000062 -0.000000050 -0.000000524 7 7 -0.000000100 0.000000016 0.000001260 8 7 -0.000000222 -0.000000812 0.000001992 9 7 -0.000000306 0.000001469 0.000000120 10 6 -0.000000060 -0.000000122 0.000000051 11 6 0.000000167 -0.000000180 -0.000000626 12 6 -0.000000012 -0.000000661 0.000000442 13 6 -0.000000015 -0.000000033 -0.000000094 14 6 0.000000165 0.000000359 -0.000001057 15 6 0.000000210 -0.000000302 -0.000000607 16 6 0.000000251 -0.000000561 -0.000000056 17 6 -0.000000086 0.000000478 0.000000127 18 6 0.000000099 -0.000000268 -0.000000497 19 6 0.000000041 -0.000000593 -0.000000148 20 6 -0.000000000 0.000000529 0.000000049 21 6 -0.000000194 -0.000000753 0.000001326 22 6 0.000000217 -0.000000849 -0.000000609 23 6 0.000000079 0.000000003 -0.000000129 24 6 0.000000100 0.000000135 -0.000000460 25 6 -0.000000555 0.000000054 0.000001957 26 6 0.000000116 -0.000000126 -0.000000425 27 6 -0.000000062 0.000000733 -0.000000273 28 6 0.000000025 0.000000202 -0.000000242 29 6 -0.000000238 0.000001068 -0.000000143 30 6 -0.000000142 0.000000835 -0.000000174 31 6 0.000000232 0.000001339 -0.000000191 32 1 0.000000243 -0.000000602 -0.000000798 33 1 -0.000000031 -0.000000534 0.000000513 34 1 0.000000046 -0.000001008 0.000000310 35 1 0.000000096 0.000000747 -0.000000918 36 1 0.000000174 0.000000452 -0.000001097 37 1 0.000000276 0.000000230 -0.000001536 38 1 -0.000000206 0.000000569 0.000000610 39 1 -0.000000165 0.000000887 0.000000214 40 1 0.000000160 -0.000000992 -0.000000273 41 1 -0.000000139 0.000000929 0.000000169 42 1 -0.000000056 -0.000001321 0.000001213 43 1 0.000000296 -0.000001167 -0.000000763 44 1 -0.000000458 0.000000246 0.000002247 45 1 0.000000194 -0.000000561 -0.000000649 46 1 -0.000000065 0.000000894 -0.000000145 47 1 0.000000125 0.000000071 -0.000000410 48 1 -0.000000174 0.000001549 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000043 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -2.73D-11 DEPred=-3.10D-11 R= 8.80D-01 Trust test= 8.80D-01 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00106 0.00240 0.00318 0.00483 0.00571 Eigenvalues --- 0.00677 0.00955 0.01237 0.01379 0.01462 Eigenvalues --- 0.01745 0.01831 0.01904 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02120 0.02129 Eigenvalues --- 0.02132 0.02144 0.02162 0.02168 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02246 0.02378 Eigenvalues --- 0.02445 0.02493 0.02820 0.02962 0.03801 Eigenvalues --- 0.04748 0.04869 0.05184 0.05524 0.05599 Eigenvalues --- 0.05625 0.05804 0.05951 0.06423 0.07215 Eigenvalues --- 0.07868 0.08128 0.08286 0.09419 0.12482 Eigenvalues --- 0.14705 0.15024 0.15279 0.15976 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16020 0.16096 0.16123 0.16309 0.17313 Eigenvalues --- 0.18082 0.18678 0.19870 0.20610 0.21955 Eigenvalues --- 0.22415 0.22668 0.22990 0.23904 0.24058 Eigenvalues --- 0.24211 0.24397 0.24740 0.24976 0.24998 Eigenvalues --- 0.25167 0.25506 0.25763 0.25898 0.26491 Eigenvalues --- 0.26712 0.27542 0.28515 0.29125 0.30617 Eigenvalues --- 0.31391 0.31751 0.32719 0.34175 0.34431 Eigenvalues --- 0.34542 0.34640 0.34663 0.34826 0.35133 Eigenvalues --- 0.35210 0.35425 0.35452 0.35501 0.35537 Eigenvalues --- 0.35624 0.35668 0.35686 0.35930 0.36096 Eigenvalues --- 0.36136 0.40915 0.41182 0.41306 0.41880 Eigenvalues --- 0.42519 0.42868 0.43907 0.44222 0.45285 Eigenvalues --- 0.45543 0.46111 0.46531 0.46841 0.47121 Eigenvalues --- 0.47278 0.47960 0.48578 0.49331 0.50827 Eigenvalues --- 0.51481 0.53059 0.53516 0.54728 0.59345 Eigenvalues --- 0.62435 0.63814 1.25628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.80291495D-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= 1.05763901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94177 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07316 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 0.00000 0.00000 0.00000 0.00000 1.09304 D12 -3.13156 -0.00000 0.00000 0.00000 0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 0.00000 0.00000 2.11964 D14 -2.07549 0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 -0.00000 0.00000 -0.00000 -0.00000 -0.01691 D16 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D21 -3.11434 -0.00000 0.00000 -0.00000 -0.00000 -3.11435 D22 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D23 -3.13387 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D24 0.00535 0.00000 0.00000 0.00000 0.00000 0.00535 D25 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D28 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90958 -0.00000 0.00000 0.00000 0.00000 -0.90957 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80531 0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24238 -0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 0.00000 0.00000 0.00000 0.00000 1.18469 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D38 -0.87884 -0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 -0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 -0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00133 -0.00000 0.00000 0.00000 0.00000 -2.00133 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21213 D65 -2.13129 -0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 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0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13664 -0.00000 0.00000 -0.00001 -0.00001 -3.13665 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D89 -3.05836 -0.00000 0.00000 -0.00006 -0.00006 -3.05843 D90 0.08415 -0.00000 0.00000 -0.00006 -0.00006 0.08409 D91 0.08751 -0.00000 0.00000 -0.00007 -0.00007 0.08745 D92 -3.05316 -0.00000 0.00000 -0.00007 -0.00007 -3.05323 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13688 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13129 -0.00000 0.00000 -0.00001 -0.00001 -3.13130 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00310 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13324 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00526 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00262 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.084131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798334 2.573582 2 9 0 -3.572326 -1.095923 1.759662 3 9 0 -7.055163 -1.116394 -1.391835 4 8 0 -0.881665 0.251777 -1.296563 5 7 0 -2.100864 2.061809 0.695117 6 7 0 1.546230 -1.029834 0.246289 7 7 0 -1.783327 2.763939 -0.428265 8 7 0 -3.431126 3.812770 0.715516 9 7 0 8.647348 1.037858 -1.643447 10 6 0 -1.568006 -0.225718 -0.156631 11 6 0 -0.895568 -1.586824 0.253529 12 6 0 -1.421189 0.808175 0.996146 13 6 0 -3.056807 -0.467982 -0.479440 14 6 0 -0.814545 -2.554452 -0.941489 15 6 0 0.474557 -1.415540 0.869716 16 6 0 -3.985490 -0.887745 0.477575 17 6 0 -3.549154 -0.280394 -1.777048 18 6 0 2.658454 -1.001100 1.070187 19 6 0 -5.327561 -1.112582 0.206098 20 6 0 -4.888650 -0.493062 -2.102011 21 6 0 -3.084928 2.704274 1.356104 22 6 0 2.416296 -1.385636 2.367679 23 6 0 -5.756780 -0.905715 -1.099523 24 6 0 3.951663 -0.572755 0.506305 25 6 0 -2.611859 3.799157 -0.368112 26 6 0 5.139234 -0.613920 1.258947 27 6 0 4.010828 -0.107378 -0.819345 28 6 0 6.345885 -0.201076 0.711901 29 6 0 5.213368 0.307338 -1.376641 30 6 0 6.392708 0.264623 -0.614120 31 6 0 7.636231 0.691110 -1.182600 32 1 0 -1.540982 -2.026104 1.019262 33 1 0 -0.359505 1.019327 1.139408 34 1 0 -1.841206 0.425641 1.925558 35 1 0 -0.158878 -2.148426 -1.712458 36 1 0 -1.805014 -2.721168 -1.371841 37 1 0 -0.415314 -3.518355 -0.614506 38 1 0 -1.052805 1.212449 -1.364462 39 1 0 -2.850143 0.033538 -2.542589 40 1 0 -6.007877 -1.435816 0.984249 41 1 0 -5.258281 -0.344603 -3.109980 42 1 0 -3.504665 2.338127 2.282353 43 1 0 3.104589 -1.445443 3.197556 44 1 0 -2.617173 4.566082 -1.130009 45 1 0 5.127215 -0.976937 2.281037 46 1 0 3.098172 -0.075327 -1.402161 47 1 0 7.255135 -0.238457 1.301801 48 1 0 5.246873 0.665821 -2.399724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457578 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155351 3.642763 6.245111 2.954564 0.000000 6 N 2.575860 5.338004 8.756421 3.149221 4.802187 7 N 6.021771 4.783940 6.616472 2.806759 1.362279 8 N 7.242191 5.020502 6.470798 4.819635 2.199063 9 N 9.388165 12.862916 15.851592 9.567672 11.047236 10 C 3.913735 2.906327 5.694551 1.413687 2.498437 11 C 2.854353 3.110379 6.392897 2.404876 3.867849 12 C 3.743283 2.972530 6.414676 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432485 2.948432 14 C 3.922589 4.126607 6.419979 2.829400 5.063888 15 C 1.768499 4.155890 7.867705 3.051565 4.330731 16 C 5.261365 1.363008 3.601370 3.752307 3.506994 17 C 6.304468 3.629592 3.624828 2.762167 3.700683 18 C 2.554216 6.269529 10.021437 4.438880 5.672143 19 C 6.561744 2.344075 2.353298 4.887275 4.552744 20 C 7.443156 4.124157 2.363614 4.154450 4.703514 21 C 6.040735 3.852520 6.157226 4.231519 1.348350 22 C 1.725420 6.026377 10.193869 5.194645 5.923435 23 C 7.528233 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645588 11.182517 5.224102 6.603761 25 C 7.163253 5.423258 6.704744 4.054565 2.099989 26 C 4.729097 8.739240 12.489293 6.597825 7.739280 27 C 4.998043 8.070485 11.126635 4.928815 6.659711 28 C 6.106560 10.013465 13.596014 7.515084 8.744627 29 C 6.318791 9.433661 12.350873 6.095812 7.801816 30 C 6.798242 10.333820 13.540948 7.306326 8.779792 31 C 8.226544 11.725278 14.803644 8.529980 10.010777 32 H 2.780858 2.353675 6.086636 3.314587 4.138789 33 H 3.351895 3.896308 7.469961 2.606864 2.077617 34 H 3.478409 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980446 2.540938 5.224348 36 H 4.792160 3.946027 5.489969 3.113943 5.218880 37 H 3.806425 4.633743 7.103608 3.859608 5.974480 38 H 5.276014 4.629981 6.438366 0.978157 2.462053 39 H 6.520610 4.506284 4.508743 2.339896 3.893333 40 H 6.955270 2.578507 2.616221 5.859020 5.251831 41 H 8.399979 5.207719 2.603165 4.774821 5.498987 42 H 5.943774 3.474259 6.167609 4.903226 2.136897 43 H 2.457793 6.838925 11.153086 6.242426 6.757201 44 H 8.098450 6.428126 7.214903 4.653273 3.141503 45 H 4.459626 8.715963 12.724770 7.100395 7.999640 46 H 4.926665 7.452133 10.206573 3.994653 5.999658 47 H 6.805867 10.871007 14.588045 8.555661 9.653704 48 H 7.141064 9.908708 12.471255 6.240783 8.094199 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642133 12.615640 0.000000 10 C 3.241515 3.009684 4.532244 10.400034 0.000000 11 C 2.504529 4.492449 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411324 1.555437 13 C 4.693646 3.474145 4.460143 11.857897 1.542538 14 C 3.050990 5.430214 7.080514 10.145189 2.570352 15 C 1.298428 4.924514 6.527891 8.895486 2.577039 16 C 5.538377 4.359457 4.739069 12.953582 2.585484 17 C 5.533398 3.768996 4.793829 12.268264 2.560017 18 C 1.384441 6.012512 7.770594 6.883895 4.468699 19 C 6.874407 5.290693 5.302365 14.259850 3.879736 20 C 6.870977 4.801304 5.348180 13.630013 3.857804 21 C 6.051684 2.209457 1.326262 12.223770 3.629638 22 C 2.320325 6.532466 7.996588 7.796696 4.857182 23 C 7.427016 5.450255 5.564812 14.544835 4.347098 24 C 2.462242 6.700526 8.589655 5.409711 5.570159 25 C 6.402058 1.327313 1.358541 11.662804 4.163409 26 C 3.756080 7.885332 9.661365 4.843463 6.865977 27 C 2.839145 6.478398 8.550207 4.846445 5.619305 28 C 4.892885 8.727851 10.568865 3.518430 7.961447 29 C 4.227272 7.475830 9.559939 3.520947 6.910832 30 C 5.089623 8.551530 10.529245 2.596307 7.988911 31 C 6.487795 9.674384 11.654784 1.164033 9.306512 32 H 3.334805 5.009849 6.144702 10.967223 2.150546 33 H 2.937439 2.743818 4.173471 9.426984 2.165717 34 H 4.051306 3.318353 3.932517 11.096052 2.198730 35 H 2.827602 5.330978 7.220701 9.365191 2.846586 36 H 4.087761 5.565718 7.049372 11.111072 2.785710 37 H 3.283498 6.432213 8.038001 10.195570 3.518495 38 H 3.791746 1.953778 4.091991 9.705735 1.947463 39 H 5.313821 3.614354 5.023483 11.576244 2.721008 40 H 7.600917 6.122088 5.853164 15.093027 4.741139 41 H 7.618101 5.378656 5.937732 14.050923 4.728058 42 H 6.403145 3.239100 2.152896 12.836434 4.033930 43 H 3.363212 7.399811 8.747851 7.766871 5.879749 44 H 7.109318 2.106054 2.153128 11.815305 5.000956 45 H 4.119035 8.312043 9.931634 5.643785 7.164674 46 H 2.457030 5.730527 7.888826 5.664871 4.831892 47 H 5.859349 9.679943 11.443441 3.498817 8.942875 48 H 4.855037 7.596871 9.742467 3.503370 7.229722 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508255 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463458 5.945567 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665136 6.171529 5.466203 22 C 3.934279 4.628197 6.237230 4.770227 2.452578 23 C 5.091762 5.111418 2.804633 5.212389 6.554951 24 C 4.958616 5.569062 7.078229 5.360967 3.596195 25 C 5.686905 3.496408 4.291719 6.627779 6.184760 26 C 6.194856 6.717929 8.379640 6.637399 4.749032 27 C 5.235699 5.800092 7.084987 5.411776 4.131516 28 C 7.387086 7.837527 9.481622 7.716465 5.997693 29 C 6.600333 7.063873 8.354752 6.686922 5.520032 30 C 7.569652 7.996587 9.478828 7.745892 6.328446 31 C 8.946677 9.316518 10.778636 9.055795 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587850 34 H 2.782072 1.089290 2.839060 4.260862 3.141259 35 H 2.173296 4.203744 3.569624 1.090481 2.757896 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723346 38 H 3.237059 2.423142 2.761003 3.798055 3.772362 39 H 3.776799 3.894177 2.133264 3.661267 4.979687 40 H 5.166475 5.106206 3.433352 5.650709 6.483478 41 H 5.647086 5.736937 3.432412 5.415956 7.060476 42 H 5.131155 2.887204 3.962616 6.447266 5.649758 43 H 4.968756 5.514315 7.241446 5.806997 3.512378 44 H 6.537304 4.480265 5.094930 7.347585 7.024066 45 H 6.384095 6.907907 8.652022 6.941019 4.881744 46 H 4.579944 5.192021 6.236133 4.654850 3.720343 47 H 8.327720 8.744568 10.467170 8.689989 6.895539 48 H 7.060009 7.484334 8.597912 7.016936 6.147869 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429778 0.000000 21 C 3.805972 4.352056 6.840905 4.573873 5.043306 22 C 6.693524 7.347579 1.374771 8.044521 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299760 9.217418 25 C 4.956723 4.416601 7.272371 5.641803 5.158811 26 C 9.162211 9.209592 2.517897 10.531427 10.576819 27 C 8.138310 7.622365 2.489576 9.448147 8.999705 28 C 10.356821 10.203575 3.790192 11.719899 11.585255 29 C 9.459668 8.791333 3.771811 10.753252 10.159604 30 C 10.498893 10.024473 4.287609 11.829377 11.404251 31 C 11.845394 11.243221 5.719868 13.162131 12.614286 32 H 2.750437 3.860000 4.323019 3.979188 4.826950 33 H 4.150026 4.513186 3.632492 5.486136 5.771245 34 H 2.901653 4.138219 4.797311 4.180591 5.133443 35 H 4.585687 3.871393 4.122722 5.609734 5.026204 36 H 3.396507 3.027143 5.370725 4.181600 3.873812 37 H 4.567155 4.653691 4.315415 5.530941 5.601410 38 H 4.050254 2.937782 4.959916 5.113313 4.262212 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830876 7.113637 4.420540 5.399417 43 H 7.614365 8.389059 2.218598 8.953255 9.637651 44 H 5.848148 4.977507 7.979137 6.432621 5.630216 45 H 9.289878 9.603781 2.749822 10.659556 10.943619 46 H 7.373717 6.661046 2.676362 8.640334 8.028301 47 H 11.289490 11.234488 4.665270 12.660525 12.614368 48 H 9.794332 8.868660 4.638838 11.035021 10.205903 21 22 23 24 25 21 C 0.000000 22 C 6.929222 0.000000 23 C 5.118683 8.891062 0.000000 24 C 7.808629 2.546143 9.845984 0.000000 25 C 2.096542 7.723275 5.706252 7.934610 0.000000 26 C 8.868860 3.039609 11.152158 1.406588 9.066533 27 C 7.936480 3.785975 9.804183 1.406210 7.702247 28 C 9.889201 4.425659 12.257743 2.431608 9.869624 29 C 9.059520 4.970886 11.040490 2.431450 8.628099 30 C 9.982949 5.237015 12.215374 2.813406 9.676553 31 C 11.200049 6.645681 13.488124 4.245680 10.739957 32 H 4.987355 4.229478 4.849481 5.704779 6.083195 33 H 3.211531 3.872670 6.152168 4.639150 3.882419 34 H 2.657685 4.647851 5.123996 6.047182 4.151559 35 H 6.444109 4.884761 5.766847 4.929726 6.572529 36 H 6.206069 5.795439 4.357348 6.425141 6.646286 37 H 7.052038 4.632487 5.965935 5.385468 7.644050 38 H 3.708982 5.719580 5.165674 5.633065 3.180318 39 H 4.731571 7.338949 3.378339 7.478496 4.354884 40 H 5.081560 8.537159 2.164755 10.008284 6.384886 41 H 5.827952 9.486181 2.145993 9.897103 5.629577 42 H 1.080824 6.995103 5.199194 8.199049 3.155421 43 H 7.676016 1.079824 9.863065 2.953295 8.538010 44 H 3.141000 8.543570 6.308614 8.499104 1.081058 45 H 9.046884 2.742923 11.397132 2.166786 9.472188 46 H 7.318807 4.048896 8.898950 2.148982 6.977488 47 H 10.750791 5.085910 13.248453 3.414308 10.791131 48 H 9.363783 5.911749 11.191095 3.414183 8.700856 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832057 6.155046 8.101104 7.537012 8.417768 33 H 5.737414 4.919958 6.828939 6.155838 7.016895 34 H 7.088836 6.485746 8.300253 7.790091 8.618192 35 H 6.265297 4.727577 7.209829 5.916467 7.067704 36 H 7.719075 6.400091 8.782369 7.643923 8.757382 37 H 6.542061 5.591731 7.647059 6.848272 7.788458 38 H 6.968447 5.261129 7.813447 6.331216 7.543014 39 H 8.871360 7.075475 9.757750 8.151969 9.444718 40 H 11.180745 10.266068 12.418301 11.598652 12.618272 41 H 11.281329 9.550899 12.218185 10.634139 11.930885 42 H 9.191242 8.490210 10.293066 9.670389 10.518886 43 H 2.930770 4.329802 4.270004 5.333149 5.316477 44 H 9.628156 8.115919 10.317695 8.917124 9.997332 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631076 1.779306 0.000000 35 H 8.313089 3.063898 4.267090 4.763529 0.000000 36 H 10.040745 2.504036 4.731508 4.558130 1.775899 37 H 9.103280 2.482567 4.865170 4.903080 1.774250 38 H 8.706561 4.050764 2.605250 3.473453 3.495095 39 H 10.594622 4.317732 4.553258 4.597394 3.562723 40 H 13.977866 4.505864 6.160836 4.659638 6.480033 41 H 13.078835 5.804860 6.626885 6.134029 5.586659 42 H 11.782959 4.949542 3.596886 2.559688 6.876188 43 H 6.654804 5.163668 4.723454 5.438734 5.937394 44 H 10.961317 7.016728 4.777739 5.204024 7.174056 45 H 4.590678 6.867146 5.949158 7.117056 6.727792 46 H 4.607560 5.584853 4.428699 5.976800 3.873293 47 H 2.679847 8.980378 7.719529 9.141855 8.228082 48 H 2.681616 8.062934 6.639420 8.307022 6.133063 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170387 4.718245 2.451171 0.000000 40 H 4.986717 6.178167 6.089540 4.956700 0.000000 41 H 4.538089 6.305111 4.812200 2.502809 4.302947 42 H 6.468262 7.227327 4.536301 5.386984 4.711028 43 H 6.827230 5.587351 6.720144 8.402112 9.377412 44 H 7.336355 8.394762 3.707973 4.753273 7.210391 45 H 8.027557 6.750008 7.501715 9.376922 11.219738 46 H 5.571591 4.981910 4.346309 6.057630 9.511362 47 H 9.767216 8.559541 8.845109 10.815265 13.320735 48 H 7.890332 7.263242 6.407535 8.122921 11.938909 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670413 0.000000 44 H 5.916972 4.170808 9.359745 0.000000 45 H 11.718424 9.246567 2.269477 10.116118 0.000000 46 H 8.533432 7.937119 4.799444 7.367626 4.300682 47 H 13.268785 11.107365 4.719930 11.245433 2.456074 48 H 10.577508 10.065181 6.354240 8.869466 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061098328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000246 -0.000001063 -0.000000624 2 9 0.000000207 -0.000001145 -0.000000130 3 9 0.000000050 0.000000004 -0.000000127 4 8 -0.000000093 0.000000586 0.000000213 5 7 0.000000063 -0.000000337 0.000000748 6 7 0.000000208 0.000000018 -0.000000331 7 7 -0.000000592 0.000000045 0.000001500 8 7 -0.000000482 -0.000000425 0.000001843 9 7 -0.000000182 0.000001527 0.000000072 10 6 -0.000000026 -0.000000014 0.000000033 11 6 0.000000193 -0.000000298 -0.000000746 12 6 -0.000000011 -0.000000523 0.000000451 13 6 0.000000070 -0.000000116 0.000000233 14 6 0.000000123 0.000000430 -0.000001020 15 6 0.000000099 -0.000000319 -0.000000786 16 6 0.000000017 -0.000000539 -0.000000411 17 6 -0.000000082 0.000000512 0.000000008 18 6 0.000000421 -0.000000169 -0.000000513 19 6 -0.000000099 -0.000000549 -0.000000467 20 6 -0.000000208 0.000000478 0.000000065 21 6 -0.000000149 -0.000001075 0.000001541 22 6 0.000000187 -0.000000842 -0.000000956 23 6 0.000000154 -0.000000075 0.000000299 24 6 -0.000000018 0.000000051 -0.000000383 25 6 0.000000063 -0.000000325 0.000001820 26 6 0.000000003 -0.000000053 -0.000000697 27 6 -0.000000053 0.000000654 0.000000023 28 6 -0.000000027 0.000000236 -0.000000511 29 6 -0.000000047 0.000001115 -0.000000024 30 6 -0.000000078 0.000000796 -0.000000008 31 6 -0.000000123 0.000001205 -0.000000067 32 1 0.000000226 -0.000000658 -0.000000758 33 1 -0.000000079 -0.000000542 0.000000515 34 1 0.000000034 -0.000001065 0.000000392 35 1 0.000000108 0.000000760 -0.000000925 36 1 0.000000145 0.000000452 -0.000001117 37 1 0.000000292 0.000000212 -0.000001532 38 1 -0.000000145 0.000000458 0.000000688 39 1 -0.000000102 0.000000895 0.000000169 40 1 0.000000255 -0.000000963 -0.000000312 41 1 -0.000000122 0.000000935 0.000000141 42 1 -0.000000209 -0.000001386 0.000001443 43 1 0.000000293 -0.000001167 -0.000000782 44 1 -0.000000530 0.000000329 0.000002243 45 1 0.000000206 -0.000000622 -0.000000637 46 1 -0.000000087 0.000000952 -0.000000178 47 1 0.000000066 0.000000033 -0.000000460 48 1 -0.000000187 0.000001585 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000076 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 4.55D-13 DEPred=-1.08D-11 R=-4.19D-02 Trust test=-4.19D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00241 0.00307 0.00477 0.00602 Eigenvalues --- 0.00659 0.00958 0.01245 0.01376 0.01457 Eigenvalues --- 0.01745 0.01831 0.01906 0.01995 0.02017 Eigenvalues --- 0.02081 0.02089 0.02106 0.02121 0.02130 Eigenvalues --- 0.02134 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02199 0.02227 0.02234 0.02247 0.02383 Eigenvalues --- 0.02444 0.02498 0.02825 0.02992 0.03801 Eigenvalues --- 0.04727 0.04864 0.05182 0.05523 0.05598 Eigenvalues --- 0.05624 0.05810 0.05947 0.06421 0.07211 Eigenvalues --- 0.07838 0.08124 0.08280 0.09419 0.12467 Eigenvalues --- 0.14659 0.15018 0.15274 0.15977 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16028 0.16095 0.16118 0.16285 0.17314 Eigenvalues --- 0.18046 0.18650 0.19938 0.20978 0.21950 Eigenvalues --- 0.22413 0.22676 0.22938 0.23914 0.24029 Eigenvalues --- 0.24173 0.24391 0.24730 0.24988 0.25000 Eigenvalues --- 0.25171 0.25559 0.25768 0.25917 0.26466 Eigenvalues --- 0.26697 0.27515 0.28516 0.29073 0.30615 Eigenvalues --- 0.31353 0.31770 0.32778 0.34250 0.34432 Eigenvalues --- 0.34540 0.34633 0.34672 0.34826 0.35139 Eigenvalues --- 0.35256 0.35428 0.35449 0.35498 0.35534 Eigenvalues --- 0.35619 0.35675 0.35688 0.35950 0.36095 Eigenvalues --- 0.36198 0.40845 0.41173 0.41263 0.41886 Eigenvalues --- 0.42581 0.42884 0.43944 0.44165 0.45289 Eigenvalues --- 0.45569 0.46115 0.46497 0.46979 0.47120 Eigenvalues --- 0.47291 0.47933 0.48709 0.49308 0.50606 Eigenvalues --- 0.51546 0.53027 0.53448 0.54740 0.59421 Eigenvalues --- 0.62120 0.63824 1.25501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.04483097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30808 0.69192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 -0.00000 0.00000 -0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A28 2.10850 0.00000 -0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 -0.00000 0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21020 0.00000 -0.00000 0.00000 -0.00000 2.21020 A48 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 -0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 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0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 -0.00000 0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 -0.00000 0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 -0.00000 0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 -0.00000 0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 0.00000 -0.00381 D4 3.13413 0.00000 -0.00000 -0.00000 -0.00000 3.13413 D5 -2.78591 -0.00000 0.00000 -0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 0.00000 -0.70834 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3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13788 D120 -0.00262 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.595449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573590 2 9 0 -3.572328 -1.095919 1.759665 3 9 0 -7.055161 -1.116404 -1.391835 4 8 0 -0.881665 0.251773 -1.296562 5 7 0 -2.100866 2.061812 0.695108 6 7 0 1.546231 -1.029832 0.246294 7 7 0 -1.783326 2.763938 -0.428276 8 7 0 -3.431127 3.812774 0.715496 9 7 0 8.647346 1.037863 -1.643447 10 6 0 -1.568007 -0.225718 -0.156629 11 6 0 -0.895567 -1.586822 0.253537 12 6 0 -1.421192 0.808180 0.996144 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554454 -0.941479 15 6 0 0.474558 -1.415535 0.869723 16 6 0 -3.985491 -0.887745 0.477577 17 6 0 -3.549153 -0.280402 -1.777047 18 6 0 2.658456 -1.001098 1.070191 19 6 0 -5.327561 -1.112585 0.206100 20 6 0 -4.888648 -0.493073 -2.102011 21 6 0 -3.084932 2.704280 1.356090 22 6 0 2.416298 -1.385628 2.367684 23 6 0 -5.756779 -0.905723 -1.099522 24 6 0 3.951664 -0.572755 0.506306 25 6 0 -2.611857 3.799157 -0.368130 26 6 0 5.139244 -0.613969 1.258931 27 6 0 4.010819 -0.107331 -0.819328 28 6 0 6.345895 -0.201123 0.711884 29 6 0 5.213358 0.307386 -1.376624 30 6 0 6.392708 0.264624 -0.614119 31 6 0 7.636230 0.691113 -1.182600 32 1 0 -1.540982 -2.026101 1.019271 33 1 0 -0.359508 1.019332 1.139408 34 1 0 -1.841211 0.425649 1.925556 35 1 0 -0.158877 -2.148431 -1.712449 36 1 0 -1.805013 -2.721173 -1.371830 37 1 0 -0.415312 -3.518355 -0.614492 38 1 0 -1.052803 1.212445 -1.364464 39 1 0 -2.850142 0.033528 -2.542589 40 1 0 -6.007877 -1.435817 0.984252 41 1 0 -5.258279 -0.344617 -3.109981 42 1 0 -3.504672 2.338137 2.282339 43 1 0 3.104591 -1.445429 3.197562 44 1 0 -2.617170 4.566078 -1.130030 45 1 0 5.127233 -0.977027 2.281007 46 1 0 3.098156 -0.075245 -1.402131 47 1 0 7.255152 -0.238543 1.301771 48 1 0 5.246855 0.665906 -2.399694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155353 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149221 4.802188 7 N 6.021771 4.783942 6.616475 2.806757 1.362279 8 N 7.242194 5.020507 6.470800 4.819633 2.199063 9 N 9.388164 12.862917 15.851590 9.567671 11.047234 10 C 3.913735 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743284 2.972531 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126606 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051564 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021438 4.438880 5.672147 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040739 3.852524 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194645 5.923438 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182517 5.224102 6.603764 25 C 7.163254 5.423263 6.704749 4.054563 2.099989 26 C 4.729097 8.739250 12.489296 6.597832 7.739308 27 C 4.998043 8.070479 11.126630 4.928804 6.659684 28 C 6.106560 10.013473 13.596017 7.515091 8.744651 29 C 6.318790 9.433655 12.350869 6.095802 7.801792 30 C 6.798242 10.333821 13.540947 7.306325 8.779792 31 C 8.226544 11.725279 14.803643 8.529979 10.010776 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351896 3.896308 7.469961 2.606865 2.077617 34 H 3.478413 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981466 6.980444 2.540937 5.224346 36 H 4.792160 3.946025 5.489967 3.113943 5.218880 37 H 3.806426 4.633743 7.103606 3.859608 5.974480 38 H 5.276012 4.629982 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339896 3.893331 40 H 6.955271 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943780 3.474263 6.167607 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242425 6.757203 44 H 8.098450 6.428131 7.214909 4.653272 3.141503 45 H 4.459626 8.715979 12.724775 7.100408 7.999689 46 H 4.926664 7.452119 10.206565 3.994629 5.999605 47 H 6.805867 10.871020 14.588050 8.555672 9.653742 48 H 7.141063 9.908698 12.471248 6.240767 8.094156 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642128 12.615636 0.000000 10 C 3.241515 3.009684 4.532244 10.400034 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411324 1.555437 13 C 4.693646 3.474147 4.460144 11.857896 1.542538 14 C 3.050989 5.430213 7.080514 10.145189 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359460 4.739072 12.953582 2.585483 17 C 5.533397 3.768997 4.793829 12.268262 2.560017 18 C 1.384441 6.012513 7.770598 6.883895 4.468700 19 C 6.874407 5.290696 5.302368 14.259849 3.879736 20 C 6.870976 4.801306 5.348180 13.630011 3.857804 21 C 6.051686 2.209457 1.326262 12.223768 3.629638 22 C 2.320325 6.532467 7.996592 7.796695 4.857183 23 C 7.427016 5.450258 5.564814 14.544834 4.347098 24 C 2.462242 6.700527 8.589658 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662797 4.163409 26 C 3.756078 7.885359 9.661399 4.843463 6.865986 27 C 2.839147 6.478366 8.550174 4.846445 5.619296 28 C 4.892883 8.727873 10.568895 3.518430 7.961454 29 C 4.227273 7.475800 9.559908 3.520947 6.910825 30 C 5.089623 8.551528 10.529244 2.596307 7.988911 31 C 6.487795 9.674380 11.654781 1.164033 9.306512 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937443 2.743818 4.173471 9.426986 2.165717 34 H 4.051310 3.318353 3.932518 11.096055 2.198730 35 H 2.827601 5.330975 7.220699 9.365191 2.846585 36 H 4.087761 5.565717 7.049371 11.111073 2.785710 37 H 3.283497 6.432212 8.038001 10.195570 3.518495 38 H 3.791744 1.953776 4.091988 9.705731 1.947463 39 H 5.313821 3.614354 5.023481 11.576242 2.721008 40 H 7.600917 6.122092 5.853168 15.093027 4.741138 41 H 7.618100 5.378657 5.937731 14.050921 4.728058 42 H 6.403149 3.239100 2.152896 12.836435 4.033930 43 H 3.363211 7.399810 8.747854 7.766868 5.879750 44 H 7.109316 2.106054 2.153127 11.815296 5.000956 45 H 4.119032 8.312090 9.931694 5.643786 7.164689 46 H 2.457033 5.730464 7.888762 5.664870 4.831873 47 H 5.859347 9.679980 11.443489 3.498818 8.942887 48 H 4.855039 7.596820 9.742411 3.503370 7.229708 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661122 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628201 6.237231 4.770226 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569067 7.078229 5.360965 3.596195 25 C 5.686905 3.496408 4.291721 6.627778 6.184759 26 C 6.194853 6.717952 8.379647 6.637385 4.749030 27 C 5.235700 5.800073 7.084979 5.411789 4.131517 28 C 7.387084 7.837547 9.481628 7.716454 5.997692 29 C 6.600334 7.063857 8.354745 6.686934 5.520032 30 C 7.569652 7.996589 9.478828 7.745892 6.328445 31 C 8.946678 9.316519 10.778635 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433352 5.650707 6.483478 41 H 5.647086 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094932 7.347584 7.024064 45 H 6.384090 6.907945 8.652034 6.940994 4.881741 46 H 4.579948 5.191982 6.236119 4.654879 3.720345 47 H 8.327717 8.744597 10.467179 8.689971 6.895537 48 H 7.060012 7.484305 8.597901 7.016956 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840911 4.573874 5.043305 22 C 6.693526 7.347579 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846109 1.474392 9.299761 9.217418 25 C 4.956727 4.416602 7.272373 5.641808 5.158813 26 C 9.162218 9.209596 2.517896 10.531433 10.576822 27 C 8.138303 7.622359 2.489576 9.448142 8.999700 28 C 10.356827 10.203579 3.790191 11.719904 11.585258 29 C 9.459662 8.791327 3.771811 10.753246 10.159599 30 C 10.498893 10.024472 4.287609 11.829377 11.404250 31 C 11.845394 11.243220 5.719867 13.162131 12.614285 32 H 2.750438 3.860001 4.323019 3.979189 4.826951 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585685 3.871391 4.122720 5.609733 5.026202 36 H 3.396505 3.027142 5.370723 4.181598 3.873810 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050256 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830874 7.113644 4.420541 5.399414 43 H 7.614367 8.389060 2.218598 8.953257 9.637652 44 H 5.848152 4.977509 7.979137 6.432626 5.630219 45 H 9.289890 9.603788 2.749821 10.659565 10.943625 46 H 7.373704 6.661033 2.676362 8.640324 8.028291 47 H 11.289499 11.234494 4.665269 12.660533 12.614373 48 H 9.794322 8.868650 4.638838 11.035012 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929227 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808634 2.546142 9.845984 0.000000 25 C 2.096542 7.723277 5.706256 7.934611 0.000000 26 C 8.868894 3.039610 11.152162 1.406588 9.066563 27 C 7.936452 3.785973 9.804178 1.406209 7.702212 28 C 9.889229 4.425659 12.257747 2.431607 9.869649 29 C 9.059494 4.970884 11.040485 2.431450 8.628065 30 C 9.982950 5.237014 12.215373 2.813406 9.676550 31 C 11.200049 6.645680 13.488123 4.245680 10.739952 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872673 6.152168 4.639155 3.882418 34 H 2.657685 4.647858 5.123995 6.047188 4.151559 35 H 6.444108 4.884760 5.766845 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425139 6.646285 37 H 7.052039 4.632485 5.965934 5.385465 7.644049 38 H 3.708980 5.719578 5.165677 5.633064 3.180315 39 H 4.731568 7.338949 3.378339 7.478496 4.354883 40 H 5.081563 8.537161 2.164755 10.008284 6.384891 41 H 5.827950 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995112 5.199192 8.199056 3.155421 43 H 7.676020 1.079824 9.863067 2.953294 8.538010 44 H 3.141000 8.543571 6.308619 8.499104 1.081058 45 H 9.046941 2.742925 11.397138 2.166786 9.472242 46 H 7.318751 4.048894 8.898940 2.148982 6.977420 47 H 10.750836 5.085910 13.248459 3.414307 10.791174 48 H 9.363736 5.911747 11.191087 3.414182 8.700797 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737441 4.919937 6.828962 6.155820 7.016898 34 H 7.088860 6.485732 8.300274 7.790079 8.618196 35 H 6.265282 4.727591 7.209817 5.916479 7.067703 36 H 7.719061 6.400103 8.782358 7.643933 8.757381 37 H 6.542039 5.591751 7.647040 6.848290 7.788457 38 H 6.968460 5.261107 7.813458 6.331197 7.543011 39 H 8.871363 7.075468 9.757753 8.151963 9.444716 40 H 11.180750 10.266062 12.418306 11.598646 12.618272 41 H 11.281331 9.550894 12.218187 10.634134 11.930884 42 H 9.191277 8.490186 10.293096 9.670367 10.518890 43 H 2.930772 4.329799 4.270005 5.333145 5.316475 44 H 9.628186 8.115881 10.317721 8.917086 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977625 2.631078 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558130 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495094 39 H 10.594620 4.317733 4.553258 4.597393 3.562721 40 H 13.977865 4.505864 6.160836 4.659637 6.480031 41 H 13.078834 5.804861 6.626886 6.134028 5.586657 42 H 11.782961 4.949545 3.596886 2.559688 6.876188 43 H 6.654802 5.163669 4.723455 5.438739 5.937393 44 H 10.961310 7.016729 4.777738 5.204024 7.174053 45 H 4.590679 6.867140 5.949204 7.117096 6.727766 46 H 4.607560 5.584857 4.428652 5.976767 3.873327 47 H 2.679847 8.980375 7.719563 9.141886 8.228063 48 H 2.681615 8.062937 6.639387 8.306997 6.133086 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711029 43 H 6.827230 5.587352 6.720141 8.402112 9.377414 44 H 7.336354 8.394761 3.707972 4.753273 7.210397 45 H 8.027533 6.749968 7.501739 9.376929 11.219747 46 H 5.571617 4.981952 4.346266 6.057617 9.511352 47 H 9.767199 8.559512 8.845128 10.815271 13.320743 48 H 7.890352 7.263273 6.407504 8.122911 11.938900 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916974 4.170808 9.359744 0.000000 45 H 11.718427 9.246626 2.269483 10.116172 0.000000 46 H 8.533424 7.937069 4.799440 7.367555 4.300682 47 H 13.268789 11.107412 4.719931 11.245477 2.456074 48 H 10.577500 10.065139 6.354235 8.869401 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060727704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3133. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001079 -0.000000779 2 9 0.000000171 -0.000001117 -0.000000266 3 9 -0.000000009 -0.000000009 -0.000000109 4 8 -0.000000075 0.000000511 0.000000216 5 7 -0.000000214 -0.000000440 0.000001126 6 7 0.000000041 0.000000003 -0.000000477 7 7 -0.000000270 0.000000011 0.000001369 8 7 -0.000000334 -0.000000685 0.000002006 9 7 -0.000000188 0.000001510 0.000000070 10 6 -0.000000045 -0.000000071 0.000000012 11 6 0.000000153 -0.000000222 -0.000000643 12 6 -0.000000013 -0.000000587 0.000000487 13 6 -0.000000010 -0.000000061 -0.000000029 14 6 0.000000166 0.000000368 -0.000001071 15 6 0.000000227 -0.000000341 -0.000000666 16 6 0.000000176 -0.000000556 -0.000000171 17 6 -0.000000063 0.000000478 0.000000125 18 6 0.000000120 -0.000000239 -0.000000561 19 6 0.000000061 -0.000000583 -0.000000178 20 6 -0.000000034 0.000000521 0.000000055 21 6 -0.000000164 -0.000000910 0.000001404 22 6 0.000000235 -0.000000871 -0.000000703 23 6 0.000000024 -0.000000019 -0.000000073 24 6 0.000000090 0.000000129 -0.000000420 25 6 -0.000000328 -0.000000061 0.000001852 26 6 0.000000118 -0.000000109 -0.000000507 27 6 -0.000000024 0.000000734 -0.000000218 28 6 0.000000044 0.000000257 -0.000000414 29 6 -0.000000070 0.000001083 -0.000000064 30 6 -0.000000067 0.000000847 -0.000000170 31 6 -0.000000184 0.000001196 -0.000000010 32 1 0.000000227 -0.000000603 -0.000000793 33 1 -0.000000044 -0.000000553 0.000000518 34 1 0.000000056 -0.000001030 0.000000327 35 1 0.000000091 0.000000749 -0.000000913 36 1 0.000000172 0.000000455 -0.000001092 37 1 0.000000276 0.000000239 -0.000001527 38 1 -0.000000193 0.000000506 0.000000644 39 1 -0.000000153 0.000000887 0.000000209 40 1 0.000000168 -0.000000987 -0.000000287 41 1 -0.000000141 0.000000930 0.000000158 42 1 -0.000000088 -0.000001334 0.000001255 43 1 0.000000290 -0.000001170 -0.000000764 44 1 -0.000000479 0.000000289 0.000002228 45 1 0.000000195 -0.000000574 -0.000000658 46 1 -0.000000072 0.000000905 -0.000000148 47 1 0.000000074 0.000000058 -0.000000436 48 1 -0.000000191 0.000001544 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000012 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -2.59D-11 DEPred=-2.60D-11 R= 9.99D-01 Trust test= 9.99D-01 RLast= 9.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00240 0.00323 0.00483 0.00570 Eigenvalues --- 0.00679 0.00955 0.01241 0.01374 0.01460 Eigenvalues --- 0.01745 0.01840 0.01906 0.01995 0.02017 Eigenvalues --- 0.02081 0.02088 0.02106 0.02122 0.02130 Eigenvalues --- 0.02133 0.02145 0.02162 0.02169 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02247 0.02376 Eigenvalues --- 0.02444 0.02503 0.02820 0.02983 0.03801 Eigenvalues --- 0.04745 0.04870 0.05181 0.05524 0.05597 Eigenvalues --- 0.05624 0.05806 0.05936 0.06425 0.07199 Eigenvalues --- 0.07871 0.08129 0.08265 0.09424 0.12487 Eigenvalues --- 0.14648 0.15084 0.15284 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16023 0.16095 0.16117 0.16309 0.17313 Eigenvalues --- 0.18060 0.18702 0.19932 0.20696 0.21950 Eigenvalues --- 0.22412 0.22662 0.22984 0.23902 0.24059 Eigenvalues --- 0.24200 0.24384 0.24730 0.24970 0.24998 Eigenvalues --- 0.25180 0.25510 0.25764 0.25897 0.26496 Eigenvalues --- 0.26724 0.27568 0.28471 0.29125 0.30628 Eigenvalues --- 0.31399 0.31750 0.32644 0.34213 0.34430 Eigenvalues --- 0.34542 0.34641 0.34670 0.34828 0.35133 Eigenvalues --- 0.35210 0.35427 0.35451 0.35504 0.35536 Eigenvalues --- 0.35626 0.35669 0.35690 0.35932 0.36090 Eigenvalues --- 0.36127 0.40836 0.41153 0.41266 0.41888 Eigenvalues --- 0.42529 0.42928 0.43893 0.44250 0.45344 Eigenvalues --- 0.45561 0.46125 0.46540 0.46887 0.47128 Eigenvalues --- 0.47311 0.47954 0.48552 0.49354 0.50789 Eigenvalues --- 0.51491 0.53097 0.53506 0.54739 0.59363 Eigenvalues --- 0.62559 0.63802 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.14499216D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98236 0.01764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.647973D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798318 2.573591 2 9 0 -3.572328 -1.095919 1.759665 3 9 0 -7.055160 -1.116405 -1.391837 4 8 0 -0.881664 0.251775 -1.296561 5 7 0 -2.100868 2.061812 0.695110 6 7 0 1.546231 -1.029832 0.246293 7 7 0 -1.783329 2.763938 -0.428274 8 7 0 -3.431131 3.812773 0.715499 9 7 0 8.647348 1.037857 -1.643449 10 6 0 -1.568007 -0.225717 -0.156628 11 6 0 -0.895567 -1.586821 0.253537 12 6 0 -1.421193 0.808180 0.996145 13 6 0 -3.056807 -0.467984 -0.479439 14 6 0 -0.814543 -2.554453 -0.941479 15 6 0 0.474558 -1.415533 0.869723 16 6 0 -3.985490 -0.887746 0.477576 17 6 0 -3.549152 -0.280402 -1.777048 18 6 0 2.658456 -1.001096 1.070190 19 6 0 -5.327561 -1.112586 0.206098 20 6 0 -4.888647 -0.493073 -2.102013 21 6 0 -3.084934 2.704279 1.356093 22 6 0 2.416298 -1.385625 2.367685 23 6 0 -5.756778 -0.905723 -1.099524 24 6 0 3.951664 -0.572755 0.506306 25 6 0 -2.611861 3.799157 -0.368127 26 6 0 5.139244 -0.613967 1.258932 27 6 0 4.010820 -0.107334 -0.819329 28 6 0 6.345895 -0.201123 0.711884 29 6 0 5.213360 0.307382 -1.376626 30 6 0 6.392709 0.264621 -0.614120 31 6 0 7.636231 0.691109 -1.182602 32 1 0 -1.540981 -2.026100 1.019271 33 1 0 -0.359509 1.019333 1.139409 34 1 0 -1.841212 0.425649 1.925557 35 1 0 -0.158877 -2.148429 -1.712449 36 1 0 -1.805012 -2.721172 -1.371830 37 1 0 -0.415311 -3.518354 -0.614493 38 1 0 -1.052804 1.212447 -1.364463 39 1 0 -2.850141 0.033530 -2.542589 40 1 0 -6.007877 -1.435819 0.984250 41 1 0 -5.258278 -0.344617 -3.109982 42 1 0 -3.504674 2.338135 2.282341 43 1 0 3.104591 -1.445424 3.197562 44 1 0 -2.617174 4.566078 -1.130027 45 1 0 5.127232 -0.977023 2.281008 46 1 0 3.098158 -0.075249 -1.402133 47 1 0 7.255152 -0.238541 1.301771 48 1 0 5.246858 0.665900 -2.399697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674960 4.289110 6.324005 0.000000 5 N 5.155350 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149221 4.802190 7 N 6.021768 4.783941 6.616474 2.806758 1.362279 8 N 7.242191 5.020505 6.470800 4.819634 2.199063 9 N 9.388164 12.862918 15.851591 9.567672 11.047239 10 C 3.913734 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743282 2.972530 6.414676 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432485 2.948432 14 C 3.922591 4.126606 6.419977 2.829400 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624829 2.762167 3.700683 18 C 2.554217 6.269532 10.021438 4.438879 5.672148 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443156 4.124157 2.363614 4.154451 4.703514 21 C 6.040736 3.852522 6.157226 4.231518 1.348350 22 C 1.725421 6.026380 10.193871 5.194644 5.923438 23 C 7.528234 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645591 11.182517 5.224102 6.603767 25 C 7.163251 5.423261 6.704747 4.054564 2.099989 26 C 4.729097 8.739250 12.489296 6.597832 7.739309 27 C 4.998043 8.070480 11.126631 4.928805 6.659689 28 C 6.106560 10.013474 13.596017 7.515091 8.744653 29 C 6.318790 9.433657 12.350869 6.095804 7.801797 30 C 6.798242 10.333822 13.540947 7.306326 8.779796 31 C 8.226543 11.725280 14.803644 8.529979 10.010781 32 H 2.780859 2.353676 6.086638 3.314587 4.138790 33 H 3.351893 3.896308 7.469961 2.606864 2.077617 34 H 3.478410 2.310726 6.369325 3.366453 2.063602 35 H 4.396071 4.981466 6.980443 2.540937 5.224347 36 H 4.792161 3.946025 5.489967 3.113944 5.218880 37 H 3.806428 4.633742 7.103606 3.859608 5.974480 38 H 5.276011 4.629981 6.438368 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399979 5.207719 2.603164 4.774822 5.498987 42 H 5.943777 3.474262 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242424 6.757202 44 H 8.098448 6.428129 7.214907 4.653272 3.141503 45 H 4.459626 8.715979 12.724775 7.100407 7.999689 46 H 4.926664 7.452121 10.206565 3.994631 5.999610 47 H 6.805867 10.871020 14.588050 8.555672 9.653744 48 H 7.141063 9.908700 12.471248 6.240769 8.094163 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642135 12.615643 0.000000 10 C 3.241516 3.009684 4.532244 10.400035 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411327 1.555437 13 C 4.693646 3.474146 4.460143 11.857897 1.542538 14 C 3.050988 5.430213 7.080514 10.145188 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953583 2.585483 17 C 5.533397 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468701 19 C 6.874408 5.290695 5.302367 14.259850 3.879736 20 C 6.870976 4.801305 5.348180 13.630011 3.857804 21 C 6.051688 2.209457 1.326262 12.223774 3.629637 22 C 2.320325 6.532466 7.996591 7.796695 4.857183 23 C 7.427016 5.450256 5.564813 14.544835 4.347098 24 C 2.462242 6.700530 8.589661 5.409710 5.570160 25 C 6.402060 1.327313 1.358541 11.662804 4.163409 26 C 3.756078 7.885361 9.661401 4.843463 6.865986 27 C 2.839147 6.478371 8.550180 4.846445 5.619297 28 C 4.892883 8.727876 10.568898 3.518430 7.961455 29 C 4.227273 7.475807 9.559914 3.520947 6.910826 30 C 5.089623 8.551533 10.529249 2.596307 7.988913 31 C 6.487795 9.674386 11.654788 1.164033 9.306513 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937444 2.743818 4.173471 9.426989 2.165717 34 H 4.051311 3.318353 3.932517 11.096057 2.198730 35 H 2.827600 5.330976 7.220700 9.365190 2.846585 36 H 4.087760 5.565717 7.049371 11.111071 2.785710 37 H 3.283496 6.432212 8.038001 10.195568 3.518495 38 H 3.791745 1.953776 4.091989 9.705734 1.947463 39 H 5.313820 3.614353 5.023481 11.576242 2.721008 40 H 7.600918 6.122090 5.853167 15.093028 4.741138 41 H 7.618100 5.378656 5.937732 14.050921 4.728058 42 H 6.403150 3.239100 2.152896 12.836440 4.033930 43 H 3.363211 7.399809 8.747853 7.766868 5.879749 44 H 7.109319 2.106054 2.153128 11.815304 5.000956 45 H 4.119032 8.312091 9.931694 5.643786 7.164688 46 H 2.457034 5.730471 7.888769 5.664870 4.831875 47 H 5.859347 9.679983 11.443491 3.498818 8.942887 48 H 4.855039 7.596828 9.742419 3.503370 7.229711 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628200 6.237231 4.770226 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569068 7.078230 5.360965 3.596195 25 C 5.686905 3.496408 4.291720 6.627778 6.184759 26 C 6.194853 6.717953 8.379647 6.637384 4.749030 27 C 5.235700 5.800076 7.084980 5.411787 4.131517 28 C 7.387084 7.837548 9.481628 7.716453 5.997692 29 C 6.600334 7.063861 8.354746 6.686932 5.520033 30 C 7.569652 7.996592 9.478829 7.745891 6.328445 31 C 8.946677 9.316522 10.778636 9.055794 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798055 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433352 5.650707 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514317 7.241446 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384090 6.907945 8.652033 6.940994 4.881741 46 H 4.579948 5.191986 6.236120 4.654877 3.720345 47 H 8.327717 8.744598 10.467179 8.689971 6.895537 48 H 7.060012 7.484310 8.597902 7.016954 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043305 22 C 6.693526 7.347579 1.374771 8.044523 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943455 7.846108 1.474392 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641806 5.158813 26 C 9.162219 9.209596 2.517896 10.531433 10.576822 27 C 8.138304 7.622359 2.489576 9.448143 8.999700 28 C 10.356828 10.203579 3.790191 11.719905 11.585258 29 C 9.459664 8.791327 3.771811 10.753247 10.159599 30 C 10.498894 10.024472 4.287609 11.829378 11.404250 31 C 11.845395 11.243220 5.719867 13.162132 12.614285 32 H 2.750438 3.860002 4.323019 3.979189 4.826951 33 H 4.150025 4.513186 3.632498 5.486136 5.771245 34 H 2.901652 4.138218 4.797318 4.180591 5.133443 35 H 4.585685 3.871391 4.122720 5.609732 5.026201 36 H 3.396504 3.027141 5.370723 4.181597 3.873810 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420541 5.399415 43 H 7.614367 8.389059 2.218598 8.953257 9.637651 44 H 5.848151 4.977508 7.979139 6.432624 5.630218 45 H 9.289890 9.603788 2.749821 10.659565 10.943625 46 H 7.373705 6.661034 2.676362 8.640325 8.028291 47 H 11.289500 11.234494 4.665269 12.660534 12.614372 48 H 9.794323 8.868651 4.638838 11.035013 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929226 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808636 2.546142 9.845984 0.000000 25 C 2.096542 7.723277 5.706255 7.934614 0.000000 26 C 8.868895 3.039610 11.152162 1.406588 9.066565 27 C 7.936457 3.785973 9.804178 1.406209 7.702218 28 C 9.889231 4.425659 12.257747 2.431607 9.869653 29 C 9.059500 4.970884 11.040486 2.431450 8.628072 30 C 9.982954 5.237014 12.215374 2.813406 9.676555 31 C 11.200054 6.645680 13.488123 4.245680 10.739959 32 H 4.987356 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872672 6.152168 4.639157 3.882418 34 H 2.657685 4.647857 5.123995 6.047189 4.151559 35 H 6.444108 4.884761 5.766844 4.929723 6.572527 36 H 6.206067 5.795439 4.357345 6.425139 6.646285 37 H 7.052039 4.632486 5.965933 5.385464 7.644049 38 H 3.708980 5.719577 5.165676 5.633065 3.180316 39 H 4.731569 7.338948 3.378339 7.478495 4.354883 40 H 5.081562 8.537161 2.164755 10.008285 6.384890 41 H 5.827951 9.486181 2.145993 9.897101 5.629578 42 H 1.080824 6.995110 5.199193 8.199058 3.155421 43 H 7.676018 1.079824 9.863067 2.953294 8.538008 44 H 3.141000 8.543570 6.308617 8.499107 1.081058 45 H 9.046940 2.742925 11.397138 2.166786 9.472242 46 H 7.318757 4.048894 8.898941 2.148982 6.977428 47 H 10.750838 5.085910 13.248459 3.414307 10.791177 48 H 9.363744 5.911747 11.191088 3.414182 8.700806 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737442 4.919941 6.828963 6.155824 7.016901 34 H 7.088861 6.485734 8.300275 7.790082 8.618198 35 H 6.265282 4.727590 7.209816 5.916478 7.067702 36 H 7.719061 6.400102 8.782357 7.643932 8.757380 37 H 6.542038 5.591749 7.647039 6.848287 7.788455 38 H 6.968461 5.261110 7.813459 6.331200 7.543013 39 H 8.871363 7.075468 9.757752 8.151963 9.444716 40 H 11.180751 10.266064 12.418307 11.598648 12.618273 41 H 11.281330 9.550894 12.218186 10.634134 11.930884 42 H 9.191277 8.490190 10.293098 9.670372 10.518894 43 H 2.930772 4.329799 4.270004 5.333145 5.316474 44 H 9.628188 8.115887 10.317725 8.917094 9.997334 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332547 3.268788 0.000000 34 H 9.977627 2.631077 1.779307 0.000000 35 H 8.313087 3.063898 4.267091 4.763530 0.000000 36 H 10.040744 2.504037 4.731509 4.558130 1.775899 37 H 9.103277 2.482567 4.865171 4.903081 1.774250 38 H 8.706561 4.050764 2.605249 3.473452 3.495095 39 H 10.594620 4.317733 4.553258 4.597393 3.562721 40 H 13.977866 4.505865 6.160836 4.659637 6.480031 41 H 13.078833 5.804861 6.626885 6.134028 5.586656 42 H 11.782966 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723454 5.438738 5.937394 44 H 10.961317 7.016729 4.777739 5.204024 7.174054 45 H 4.590678 6.867140 5.949203 7.117095 6.727766 46 H 4.607560 5.584857 4.428657 5.976771 3.873325 47 H 2.679847 8.980375 7.719564 9.141886 8.228063 48 H 2.681615 8.062937 6.639393 8.307001 6.133084 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587353 6.720140 8.402111 9.377415 44 H 7.336354 8.394761 3.707972 4.753273 7.210395 45 H 8.027533 6.749969 7.501739 9.376928 11.219747 46 H 5.571615 4.981949 4.346270 6.057617 9.511353 47 H 9.767198 8.559512 8.845128 10.815270 13.320744 48 H 7.890350 7.263270 6.407508 8.122912 11.938901 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670419 0.000000 44 H 5.916973 4.170808 9.359742 0.000000 45 H 11.718427 9.246625 2.269483 10.116173 0.000000 46 H 8.533424 7.937075 4.799440 7.367563 4.300682 47 H 13.268788 11.107413 4.719931 11.245480 2.456074 48 H 10.577501 10.065145 6.354235 8.869411 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060702682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 3.84D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000001133 -0.000000801 2 9 0.000000178 -0.000001116 -0.000000265 3 9 -0.000000004 -0.000000003 -0.000000101 4 8 -0.000000083 0.000000493 0.000000204 5 7 -0.000000206 -0.000000536 0.000001183 6 7 0.000000055 0.000000020 -0.000000459 7 7 -0.000000234 0.000000006 0.000001345 8 7 -0.000000268 -0.000000675 0.000001942 9 7 -0.000000254 0.000001520 0.000000103 10 6 -0.000000030 -0.000000085 0.000000031 11 6 0.000000152 -0.000000209 -0.000000630 12 6 -0.000000023 -0.000000598 0.000000467 13 6 -0.000000008 -0.000000058 -0.000000023 14 6 0.000000166 0.000000368 -0.000001062 15 6 0.000000179 -0.000000319 -0.000000668 16 6 0.000000150 -0.000000558 -0.000000173 17 6 -0.000000068 0.000000473 0.000000118 18 6 0.000000150 -0.000000244 -0.000000571 19 6 0.000000073 -0.000000572 -0.000000177 20 6 -0.000000048 0.000000515 0.000000059 21 6 -0.000000172 -0.000000842 0.000001362 22 6 0.000000239 -0.000000859 -0.000000702 23 6 0.000000028 -0.000000020 -0.000000069 24 6 0.000000057 0.000000111 -0.000000426 25 6 -0.000000436 -0.000000000 0.000001913 26 6 0.000000088 -0.000000142 -0.000000498 27 6 -0.000000066 0.000000729 -0.000000188 28 6 0.000000043 0.000000194 -0.000000288 29 6 -0.000000205 0.000001109 -0.000000118 30 6 -0.000000133 0.000000828 -0.000000136 31 6 0.000000119 0.000001279 -0.000000150 32 1 0.000000230 -0.000000608 -0.000000797 33 1 -0.000000038 -0.000000546 0.000000520 34 1 0.000000052 -0.000001025 0.000000328 35 1 0.000000097 0.000000751 -0.000000919 36 1 0.000000169 0.000000455 -0.000001094 37 1 0.000000276 0.000000235 -0.000001527 38 1 -0.000000188 0.000000522 0.000000637 39 1 -0.000000146 0.000000885 0.000000202 40 1 0.000000170 -0.000000983 -0.000000290 41 1 -0.000000143 0.000000929 0.000000156 42 1 -0.000000090 -0.000001339 0.000001263 43 1 0.000000296 -0.000001171 -0.000000761 44 1 -0.000000467 0.000000263 0.000002241 45 1 0.000000204 -0.000000597 -0.000000661 46 1 -0.000000072 0.000000925 -0.000000144 47 1 0.000000111 0.000000045 -0.000000435 48 1 -0.000000182 0.000001582 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000041 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 Trust test= 0.00D+00 RLast= 5.80D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00242 0.00310 0.00467 0.00627 Eigenvalues --- 0.00662 0.00957 0.01243 0.01377 0.01461 Eigenvalues --- 0.01747 0.01823 0.01905 0.01995 0.02018 Eigenvalues --- 0.02081 0.02088 0.02106 0.02124 0.02130 Eigenvalues --- 0.02134 0.02145 0.02162 0.02169 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02382 Eigenvalues --- 0.02445 0.02503 0.02818 0.02999 0.03800 Eigenvalues --- 0.04735 0.04876 0.05184 0.05523 0.05600 Eigenvalues --- 0.05624 0.05819 0.05973 0.06431 0.07193 Eigenvalues --- 0.07868 0.08126 0.08259 0.09428 0.12468 Eigenvalues --- 0.14646 0.15056 0.15301 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16018 0.16095 0.16111 0.16298 0.17311 Eigenvalues --- 0.18044 0.18733 0.19999 0.20945 0.21953 Eigenvalues --- 0.22412 0.22678 0.22963 0.23929 0.24052 Eigenvalues --- 0.24191 0.24387 0.24741 0.24958 0.24998 Eigenvalues --- 0.25178 0.25548 0.25765 0.25915 0.26456 Eigenvalues --- 0.26723 0.27563 0.28474 0.29126 0.30635 Eigenvalues --- 0.31403 0.31774 0.32812 0.34243 0.34430 Eigenvalues --- 0.34540 0.34642 0.34670 0.34835 0.35142 Eigenvalues --- 0.35223 0.35426 0.35455 0.35503 0.35536 Eigenvalues --- 0.35622 0.35670 0.35689 0.35924 0.36105 Eigenvalues --- 0.36142 0.40903 0.41180 0.41282 0.41889 Eigenvalues --- 0.42530 0.42905 0.43895 0.44212 0.45298 Eigenvalues --- 0.45570 0.46112 0.46502 0.46859 0.47129 Eigenvalues --- 0.47246 0.47927 0.48552 0.49333 0.50824 Eigenvalues --- 0.51513 0.53066 0.53499 0.54732 0.59353 Eigenvalues --- 0.62461 0.63847 1.25602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.97585098D-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= 1.06293147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00134 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.656133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798321 2.573601 2 9 0 -3.572327 -1.095889 1.759677 3 9 0 -7.055162 -1.116408 -1.391822 4 8 0 -0.881661 0.251751 -1.296569 5 7 0 -2.100853 2.061816 0.695084 6 7 0 1.546227 -1.029839 0.246300 7 7 0 -1.783315 2.763928 -0.428309 8 7 0 -3.431111 3.812781 0.715455 9 7 0 8.647330 1.037911 -1.643431 10 6 0 -1.568004 -0.225725 -0.156630 11 6 0 -0.895571 -1.586827 0.253548 12 6 0 -1.421183 0.808185 0.996132 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814549 -2.554471 -0.941458 15 6 0 0.474555 -1.415540 0.869733 16 6 0 -3.985491 -0.887732 0.477586 17 6 0 -3.549151 -0.280425 -1.777047 18 6 0 2.658453 -1.001105 1.070194 19 6 0 -5.327562 -1.112572 0.206113 20 6 0 -4.888647 -0.493096 -2.102008 21 6 0 -3.084916 2.704293 1.356060 22 6 0 2.416298 -1.385629 2.367691 23 6 0 -5.756779 -0.905727 -1.099513 24 6 0 3.951660 -0.572758 0.506309 25 6 0 -2.611844 3.799149 -0.368173 26 6 0 5.139257 -0.614066 1.258901 27 6 0 4.010794 -0.107233 -0.819290 28 6 0 6.345906 -0.201208 0.711857 29 6 0 5.213330 0.307498 -1.376583 30 6 0 6.392697 0.264645 -0.614110 31 6 0 7.636216 0.691149 -1.182588 32 1 0 -1.540988 -2.026097 1.019286 33 1 0 -0.359497 1.019334 1.139389 34 1 0 -1.841199 0.425666 1.925550 35 1 0 -0.158881 -2.148456 -1.712432 36 1 0 -1.805019 -2.721190 -1.371808 37 1 0 -0.415321 -3.518370 -0.614462 38 1 0 -1.052801 1.212422 -1.364483 39 1 0 -2.850139 0.033491 -2.542594 40 1 0 -6.007879 -1.435790 0.984269 41 1 0 -5.258277 -0.344654 -3.109980 42 1 0 -3.504654 2.338161 2.282315 43 1 0 3.104591 -1.445418 3.197569 44 1 0 -2.617157 4.566062 -1.130082 45 1 0 5.127262 -0.977214 2.280944 46 1 0 3.098117 -0.075078 -1.402068 47 1 0 7.255177 -0.238701 1.301716 48 1 0 5.246811 0.666099 -2.399625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674964 4.289109 6.324006 0.000000 5 N 5.155360 3.642760 6.245115 2.954563 0.000000 6 N 2.575861 5.338002 8.756416 3.149215 4.802180 7 N 6.021780 4.783935 6.616474 2.806757 1.362279 8 N 7.242202 5.020496 6.470801 4.819633 2.199063 9 N 9.388162 12.862903 15.851582 9.567655 11.047193 10 C 3.913739 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392895 2.404876 3.867849 12 C 3.743291 2.972528 6.414679 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948433 14 C 3.922587 4.126613 6.419977 2.829397 5.063887 15 C 1.768499 4.155891 7.867703 3.051564 4.330731 16 C 5.261369 1.363008 3.601369 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762168 3.700688 18 C 2.554216 6.269529 10.021434 4.438876 5.672141 19 C 6.561747 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154452 4.703519 21 C 6.040746 3.852513 6.157228 4.231517 1.348350 22 C 1.725421 6.026381 10.193869 5.194645 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039116 24 C 4.000362 7.645585 11.182512 5.224095 6.603751 25 C 7.163263 5.423253 6.704747 4.054563 2.099989 26 C 4.729097 8.739259 12.489297 6.597842 7.739343 27 C 4.998041 8.070455 11.126617 4.928770 6.659604 28 C 6.106560 10.013478 13.596017 7.515096 8.744672 29 C 6.318788 9.433631 12.350855 6.095771 7.801712 30 C 6.798240 10.333810 13.540940 7.306312 8.779761 31 C 8.226541 11.725266 14.803636 8.529964 10.010739 32 H 2.780861 2.353679 6.086632 3.314587 4.138791 33 H 3.351906 3.896307 7.469963 2.606861 2.077617 34 H 3.478417 2.310725 6.369330 3.366453 2.063602 35 H 4.396067 4.981471 6.980445 2.540935 5.224345 36 H 4.792158 3.946034 5.489966 3.113941 5.218879 37 H 3.806420 4.633750 7.103604 3.859606 5.974479 38 H 5.276021 4.629978 6.438365 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339898 3.893339 40 H 6.955273 2.578508 2.616221 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774823 5.498994 42 H 5.943785 3.474252 6.167611 4.903224 2.136896 43 H 2.457794 6.838929 11.153086 6.242424 6.757201 44 H 8.098460 6.428121 7.214906 4.653272 3.141504 45 H 4.459625 8.716001 12.724781 7.100431 7.999769 46 H 4.926662 7.452082 10.206545 3.994569 5.999471 47 H 6.805867 10.871033 14.588054 8.555686 9.653791 48 H 7.141061 9.908663 12.471229 6.240720 8.094036 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960242 2.263519 0.000000 9 N 7.633632 10.642087 12.615585 0.000000 10 C 3.241510 3.009683 4.532243 10.400019 0.000000 11 C 2.504528 4.492448 5.983151 10.077437 1.572582 12 C 3.570168 2.446447 3.625767 10.411293 1.555438 13 C 4.693642 3.474144 4.460141 11.857884 1.542538 14 C 3.050989 5.430211 7.080512 10.145202 2.570352 15 C 1.298428 4.924514 6.527891 8.895486 2.577039 16 C 5.538374 4.359455 4.739065 12.953570 2.585483 17 C 5.533392 3.768999 4.793833 12.268252 2.560017 18 C 1.384440 6.012511 7.770593 6.883894 4.468697 19 C 6.874404 5.290692 5.302363 14.259838 3.879736 20 C 6.870971 4.801308 5.348185 13.630002 3.857804 21 C 6.051677 2.209456 1.326262 12.223722 3.629636 22 C 2.320325 6.532472 7.996595 7.796692 4.857184 23 C 7.427012 5.450257 5.564814 14.544825 4.347098 24 C 2.462242 6.700516 8.589645 5.409710 5.570154 25 C 6.402051 1.327313 1.358541 11.662749 4.163408 26 C 3.756075 7.885400 9.661445 4.843463 6.865996 27 C 2.839151 6.478281 8.550082 4.846445 5.619266 28 C 4.892882 8.727900 10.568925 3.518430 7.961460 29 C 4.227276 7.475715 9.559811 3.520947 6.910796 30 C 5.089624 8.551497 10.529208 2.596307 7.988900 31 C 6.487795 9.674343 11.654736 1.164033 9.306499 32 H 3.334806 5.009849 6.144703 10.967225 2.150546 33 H 2.937431 2.743818 4.173472 9.426949 2.165716 34 H 4.051299 3.318354 3.932518 11.096022 2.198731 35 H 2.827601 5.330973 7.220698 9.365204 2.846585 36 H 4.087760 5.565714 7.049370 11.111085 2.785710 37 H 3.283499 6.432210 8.038000 10.195593 3.518494 38 H 3.791742 1.953776 4.091988 9.705710 1.947463 39 H 5.313815 3.614360 5.023489 11.576232 2.721008 40 H 7.600915 6.122086 5.853160 15.093017 4.741139 41 H 7.618095 5.378662 5.937740 14.050913 4.728058 42 H 6.403138 3.239100 2.152896 12.836388 4.033928 43 H 3.363212 7.399811 8.747853 7.766863 5.879749 44 H 7.109310 2.106054 2.153128 11.815245 5.000954 45 H 4.119025 8.312176 9.931796 5.643786 7.164712 46 H 2.457041 5.730318 7.888610 5.664871 4.831822 47 H 5.859345 9.680037 11.443556 3.498817 8.942901 48 H 4.855044 7.596687 9.742262 3.503370 7.229667 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545817 0.000000 14 C 1.539785 3.928067 3.097512 0.000000 15 C 1.512041 2.924850 3.897257 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853125 4.508255 17 C 3.587687 3.661126 1.400493 3.653428 4.948145 18 C 3.693381 4.463456 5.945565 4.303654 2.231894 19 C 4.457546 4.424165 2.458007 4.874759 5.847798 20 C 4.763356 4.828573 2.447246 4.711095 6.200491 21 C 4.941911 2.548094 3.665134 6.171528 5.466202 22 C 3.934279 4.628201 6.237231 4.770223 2.452578 23 C 5.091760 5.111420 2.804633 5.212386 6.554949 24 C 4.958615 5.569054 7.078224 5.360966 3.596194 25 C 5.686904 3.496408 4.291718 6.627776 6.184760 26 C 6.194848 6.717977 8.379654 6.637361 4.749027 27 C 5.235704 5.800010 7.084957 5.411824 4.131520 28 C 7.387081 7.837560 9.481631 7.716438 5.997690 29 C 6.600338 7.063796 8.354723 6.686966 5.520035 30 C 7.569652 7.996564 9.478818 7.745900 6.328445 31 C 8.946678 9.316490 10.778624 9.055806 7.742063 32 H 1.093561 2.836907 2.640373 2.156712 2.111293 33 H 2.804312 1.091917 3.479683 4.160418 2.587850 34 H 2.782073 1.089290 2.839063 4.260864 3.141258 35 H 2.173296 4.203742 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453358 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237059 2.423142 2.761001 3.798052 3.772363 39 H 3.776795 3.894181 2.133264 3.661258 4.979685 40 H 5.166475 5.106207 3.433352 5.650712 6.483477 41 H 5.647081 5.736940 3.432412 5.415948 7.060473 42 H 5.131154 2.887204 3.962614 6.447264 5.649757 43 H 4.968757 5.514316 7.241446 5.806996 3.512378 44 H 6.537303 4.480265 5.094929 7.347581 7.024065 45 H 6.384080 6.908004 8.652051 6.940947 4.881735 46 H 4.579956 5.191877 6.236081 4.654945 3.720349 47 H 8.327712 8.744631 10.467190 8.689943 6.895535 48 H 7.060019 7.484217 8.597868 7.017009 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867351 0.000000 19 C 1.387590 2.790723 8.033399 0.000000 20 C 2.761474 1.394661 8.202418 2.429778 0.000000 21 C 3.805968 4.352059 6.840905 4.573871 5.043310 22 C 6.693526 7.347578 1.374771 8.044522 8.610287 23 C 2.371714 2.392421 8.690964 1.389845 1.388854 24 C 7.943449 7.846103 1.474392 9.299756 9.217412 25 C 4.956720 4.416605 7.272370 5.641802 5.158816 26 C 9.162225 9.209600 2.517896 10.531438 10.576825 27 C 8.138282 7.622339 2.489575 9.448124 8.999684 28 C 10.356831 10.203581 3.790191 11.719906 11.585259 29 C 9.459641 8.791308 3.771811 10.753228 10.159583 30 C 10.498883 10.024463 4.287608 11.829368 11.404242 31 C 11.845383 11.243210 5.719867 13.162121 12.614276 32 H 2.750437 3.859996 4.323020 3.979186 4.826945 33 H 4.150026 4.513188 3.632490 5.486136 5.771248 34 H 2.901655 4.138223 4.797309 4.180594 5.133448 35 H 4.585689 3.871388 4.122717 5.609736 5.026199 36 H 3.396510 3.027135 5.370721 4.181602 3.873805 37 H 4.567158 4.653684 4.315412 5.530942 5.601404 38 H 4.050252 2.937782 4.959916 5.113311 4.262212 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155725 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727551 4.830879 7.113636 4.420538 5.399420 43 H 7.614366 8.389058 2.218598 8.953256 9.637650 44 H 5.848145 4.977510 7.979136 6.432619 5.630221 45 H 9.289907 9.603799 2.749819 10.659578 10.943632 46 H 7.373670 6.661002 2.676362 8.640296 8.028266 47 H 11.289510 11.234502 4.665269 12.660542 12.614378 48 H 9.794291 8.868622 4.638838 11.034986 10.205872 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118685 8.891062 0.000000 24 C 7.808620 2.546141 9.845980 0.000000 25 C 2.096542 7.723282 5.706254 7.934600 0.000000 26 C 8.868934 3.039611 11.152166 1.406588 9.066610 27 C 7.936368 3.785969 9.804162 1.406209 7.702121 28 C 9.889254 4.425659 12.257748 2.431607 9.869681 29 C 9.059407 4.970880 11.040470 2.431449 8.627970 30 C 9.982916 5.237012 12.215366 2.813405 9.676516 31 C 11.200007 6.645677 13.488114 4.245679 10.739910 32 H 4.987356 4.229480 4.849478 5.704780 6.083196 33 H 3.211532 3.872675 6.152170 4.639140 3.882419 34 H 2.657685 4.647855 5.124001 6.047173 4.151560 35 H 6.444106 4.884757 5.766846 4.929724 6.572524 36 H 6.206067 5.795436 4.357346 6.425140 6.646283 37 H 7.052037 4.632482 5.965932 5.385469 7.644047 38 H 3.708980 5.719584 5.165673 5.633060 3.180315 39 H 4.731576 7.338948 3.378338 7.478490 4.354891 40 H 5.081557 8.537162 2.164755 10.008280 6.384884 41 H 5.827958 9.486180 2.145993 9.897096 5.629584 42 H 1.080823 6.995111 5.199195 8.199040 3.155421 43 H 7.676018 1.079824 9.863065 2.953293 8.538011 44 H 3.141001 8.543576 6.308616 8.499093 1.081058 45 H 9.047032 2.742929 11.397147 2.166785 9.472341 46 H 7.318612 4.048889 8.898916 2.148982 6.977265 47 H 10.750893 5.085912 13.248465 3.414307 10.791241 48 H 9.363605 5.911742 11.191065 3.414182 8.700647 26 27 28 29 30 26 C 0.000000 27 C 2.418510 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460732 1.432275 32 H 6.832051 6.155053 8.101100 7.537019 8.417769 33 H 5.737472 4.919860 6.828978 6.155747 7.016868 34 H 7.088881 6.485672 8.300283 7.790020 8.618169 35 H 6.265256 4.727630 7.209799 5.916515 7.067711 36 H 7.719039 6.400134 8.782342 7.643964 8.757389 37 H 6.542004 5.591807 7.647017 6.848343 7.788473 38 H 6.968486 5.261057 7.813476 6.331147 7.542996 39 H 8.871367 7.075449 9.757755 8.151944 9.444708 40 H 11.180756 10.266046 12.418309 11.598629 12.618264 41 H 11.281331 9.550880 12.218186 10.634120 11.930876 42 H 9.191313 8.490104 10.293117 9.670283 10.518855 43 H 2.930776 4.329792 4.270005 5.333138 5.316470 44 H 9.628236 8.115787 10.317756 8.916986 9.997293 45 H 1.084709 3.408053 2.132912 3.877551 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878399 1.084488 3.411856 2.160468 48 H 3.877526 2.150172 3.411972 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821035 0.000000 33 H 8.332509 3.268791 0.000000 34 H 9.977594 2.631080 1.779306 0.000000 35 H 8.313099 3.063898 4.267086 4.763529 0.000000 36 H 10.040755 2.504036 4.731507 4.558133 1.775899 37 H 9.103300 2.482566 4.865169 4.903081 1.774249 38 H 8.706539 4.050764 2.605250 3.473453 3.495092 39 H 10.594610 4.317727 4.553261 4.597398 3.562715 40 H 13.977856 4.505864 6.160837 4.659641 6.480036 41 H 13.078826 5.804854 6.626888 6.134034 5.586653 42 H 11.782919 4.949543 3.596887 2.559688 6.876186 43 H 6.654796 5.163672 4.723454 5.438733 5.937391 44 H 10.961266 7.016728 4.777740 5.204024 7.174051 45 H 4.590679 6.867132 5.949276 7.117150 6.727716 46 H 4.607560 5.584866 4.428526 5.976674 3.873404 47 H 2.679847 8.980371 7.719603 9.141915 8.228032 48 H 2.681615 8.062945 6.639284 8.306915 6.133145 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004896 4.832112 0.000000 39 H 3.170376 4.718236 2.451173 0.000000 40 H 4.986721 6.178170 6.089537 4.956700 0.000000 41 H 4.538079 6.305101 4.812201 2.502808 4.302947 42 H 6.468261 7.227326 4.536299 5.386988 4.711025 43 H 6.827230 5.587351 6.720144 8.402110 9.377414 44 H 7.336350 8.394759 3.707971 4.753280 7.210388 45 H 8.027488 6.749895 7.501789 9.376939 11.219761 46 H 5.571675 4.982051 4.346170 6.057585 9.511325 47 H 9.767171 8.559469 8.845162 10.815278 13.320753 48 H 7.890402 7.263356 6.407426 8.122884 11.938875 41 42 43 44 45 41 H 0.000000 42 H 6.272920 0.000000 43 H 10.532541 7.670416 0.000000 44 H 5.916979 4.170808 9.359745 0.000000 45 H 11.718431 9.246713 2.269497 10.116275 0.000000 46 H 8.533403 7.936938 4.799431 7.367395 4.300682 47 H 13.268792 11.107464 4.719935 11.245549 2.456076 48 H 10.577481 10.065014 6.354226 8.869241 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623439 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3069878532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000001142 -0.000000749 2 9 0.000000190 -0.000001119 -0.000000124 3 9 -0.000000018 0.000000008 -0.000000160 4 8 -0.000000239 0.000000500 0.000000091 5 7 -0.000000366 -0.000000179 0.000000661 6 7 0.000000070 -0.000000140 -0.000000200 7 7 -0.000000269 0.000000255 0.000001375 8 7 -0.000000582 -0.000000566 0.000001899 9 7 -0.000000260 0.000001467 0.000000094 10 6 0.000000143 -0.000000172 0.000000176 11 6 0.000000142 -0.000000115 -0.000000676 12 6 0.000000052 -0.000000660 0.000000284 13 6 0.000000133 -0.000000116 0.000000091 14 6 0.000000182 0.000000240 -0.000001081 15 6 0.000000155 -0.000000207 -0.000000909 16 6 0.000000002 -0.000000580 -0.000000230 17 6 -0.000000143 0.000000587 -0.000000048 18 6 0.000000469 -0.000000060 -0.000000360 19 6 -0.000000244 -0.000000542 -0.000000606 20 6 -0.000000315 0.000000452 0.000000095 21 6 0.000000025 -0.000000857 0.000001637 22 6 0.000000165 -0.000000884 -0.000000881 23 6 0.000000394 -0.000000062 0.000000400 24 6 0.000000058 0.000000098 -0.000000331 25 6 0.000000057 -0.000000655 0.000001981 26 6 0.000000077 -0.000000014 -0.000000752 27 6 -0.000000073 0.000000667 -0.000000081 28 6 -0.000000213 0.000000301 -0.000000560 29 6 0.000000121 0.000001030 0.000000074 30 6 0.000000018 0.000000855 -0.000000108 31 6 -0.000000165 0.000001204 -0.000000043 32 1 0.000000292 -0.000000618 -0.000000690 33 1 -0.000000063 -0.000000518 0.000000518 34 1 -0.000000065 -0.000001083 0.000000403 35 1 0.000000082 0.000000788 -0.000000896 36 1 0.000000123 0.000000426 -0.000001151 37 1 0.000000273 0.000000169 -0.000001546 38 1 -0.000000125 0.000000640 0.000000650 39 1 -0.000000034 0.000000930 0.000000176 40 1 0.000000307 -0.000000965 -0.000000305 41 1 -0.000000110 0.000000937 0.000000158 42 1 -0.000000249 -0.000001330 0.000001453 43 1 0.000000328 -0.000001187 -0.000000816 44 1 -0.000000543 0.000000319 0.000002263 45 1 0.000000194 -0.000000592 -0.000000575 46 1 -0.000000101 0.000000893 -0.000000209 47 1 0.000000062 0.000000058 -0.000000430 48 1 -0.000000199 0.000001536 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000085 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= -4.00D-11 DEPred=-2.66D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00241 0.00318 0.00489 0.00585 Eigenvalues --- 0.00687 0.00956 0.01230 0.01376 0.01462 Eigenvalues --- 0.01745 0.01829 0.01906 0.01995 0.02018 Eigenvalues --- 0.02081 0.02088 0.02105 0.02125 0.02130 Eigenvalues --- 0.02135 0.02145 0.02162 0.02170 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02247 0.02375 Eigenvalues --- 0.02445 0.02505 0.02819 0.02991 0.03803 Eigenvalues --- 0.04746 0.04869 0.05189 0.05524 0.05602 Eigenvalues --- 0.05624 0.05811 0.05928 0.06423 0.07172 Eigenvalues --- 0.07903 0.08131 0.08254 0.09416 0.12444 Eigenvalues --- 0.14617 0.15039 0.15245 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16032 0.16093 0.16114 0.16307 0.17303 Eigenvalues --- 0.18055 0.18653 0.19897 0.20612 0.21949 Eigenvalues --- 0.22414 0.22674 0.22981 0.23897 0.24057 Eigenvalues --- 0.24194 0.24383 0.24722 0.24981 0.24998 Eigenvalues --- 0.25179 0.25556 0.25769 0.25900 0.26486 Eigenvalues --- 0.26799 0.27554 0.28407 0.29136 0.30640 Eigenvalues --- 0.31432 0.31764 0.32638 0.34242 0.34432 Eigenvalues --- 0.34542 0.34647 0.34674 0.34825 0.35142 Eigenvalues --- 0.35248 0.35429 0.35450 0.35501 0.35534 Eigenvalues --- 0.35622 0.35688 0.35696 0.35952 0.36095 Eigenvalues --- 0.36162 0.40775 0.41143 0.41269 0.41886 Eigenvalues --- 0.42596 0.42937 0.43933 0.44137 0.45346 Eigenvalues --- 0.45601 0.46131 0.46498 0.46986 0.47129 Eigenvalues --- 0.47208 0.47952 0.48697 0.49370 0.50621 Eigenvalues --- 0.51560 0.53106 0.53466 0.54738 0.59385 Eigenvalues --- 0.62310 0.63785 1.25485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-8.03037543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47409 0.52591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 -0.00000 0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 -0.00000 2.70661 A1 1.55613 0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 -0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 -0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 -0.00000 0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 -0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 -0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 0.00000 2.11012 A73 2.07317 0.00000 -0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 -0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 -0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 -0.00000 0.00000 2.08984 A81 2.08735 -0.00000 -0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 0.00000 0.00001 0.00000 0.00001 3.13412 D5 -2.78592 0.00000 0.00000 0.00000 0.00001 -2.78591 D6 -0.70835 0.00000 0.00000 0.00000 0.00001 -0.70834 D7 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.445453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798331 2.573593 2 9 0 -3.572325 -1.095906 1.759673 3 9 0 -7.055165 -1.116402 -1.391820 4 8 0 -0.881665 0.251759 -1.296569 5 7 0 -2.100857 2.061814 0.695092 6 7 0 1.546228 -1.029836 0.246297 7 7 0 -1.783316 2.763931 -0.428297 8 7 0 -3.431113 3.812779 0.715470 9 7 0 8.647336 1.037895 -1.643435 10 6 0 -1.568006 -0.225723 -0.156631 11 6 0 -0.895569 -1.586827 0.253541 12 6 0 -1.421186 0.808181 0.996135 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814547 -2.554465 -0.941471 15 6 0 0.474556 -1.415540 0.869726 16 6 0 -3.985490 -0.887740 0.477584 17 6 0 -3.549155 -0.280413 -1.777046 18 6 0 2.658454 -1.001103 1.070193 19 6 0 -5.327562 -1.112578 0.206111 20 6 0 -4.888652 -0.493082 -2.102006 21 6 0 -3.084920 2.704288 1.356071 22 6 0 2.416298 -1.385636 2.367686 23 6 0 -5.756781 -0.905723 -1.099512 24 6 0 3.951661 -0.572756 0.506309 25 6 0 -2.611844 3.799153 -0.368157 26 6 0 5.139249 -0.614016 1.258918 27 6 0 4.010806 -0.107280 -0.819308 28 6 0 6.345899 -0.201162 0.711873 29 6 0 5.213343 0.307445 -1.376601 30 6 0 6.392701 0.264639 -0.614111 31 6 0 7.636221 0.691137 -1.182590 32 1 0 -1.540984 -2.026101 1.019277 33 1 0 -0.359501 1.019331 1.139395 34 1 0 -1.841204 0.425658 1.925550 35 1 0 -0.158879 -2.148446 -1.712442 36 1 0 -1.805017 -2.721183 -1.371821 37 1 0 -0.415319 -3.518365 -0.614479 38 1 0 -1.052801 1.212431 -1.364476 39 1 0 -2.850145 0.033510 -2.542591 40 1 0 -6.007877 -1.435803 0.984266 41 1 0 -5.258284 -0.344632 -3.109975 42 1 0 -3.504660 2.338152 2.282323 43 1 0 3.104591 -1.445433 3.197563 44 1 0 -2.617156 4.566069 -1.130061 45 1 0 5.127247 -0.977119 2.280977 46 1 0 3.098136 -0.075160 -1.402099 47 1 0 7.255163 -0.238618 1.301747 48 1 0 5.246833 0.666007 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674966 4.289110 6.324005 0.000000 5 N 5.155361 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338002 8.756420 3.149219 4.802181 7 N 6.021779 4.783942 6.616476 2.806756 1.362279 8 N 7.242203 5.020506 6.470800 4.819632 2.199063 9 N 9.388164 12.862907 15.851588 9.567664 11.047207 10 C 3.913739 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743292 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126610 6.419980 2.829398 5.063887 15 C 1.768499 4.155889 7.867705 3.051566 4.330731 16 C 5.261367 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269528 10.021437 4.438881 5.672142 19 C 6.561745 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040748 3.852523 6.157226 4.231517 1.348350 22 C 1.725421 6.026377 10.193870 5.194649 5.923441 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645585 11.182516 5.224101 6.603754 25 C 7.163263 5.423262 6.704750 4.054562 2.099989 26 C 4.729097 8.739251 12.489297 6.597839 7.739322 27 C 4.998042 8.070464 11.126626 4.928788 6.659639 28 C 6.106560 10.013472 13.596018 7.515095 8.744657 29 C 6.318789 9.433640 12.350865 6.095787 7.801746 30 C 6.798241 10.333812 13.540946 7.306320 8.779771 31 C 8.226543 11.725270 14.803642 8.529972 10.010751 32 H 2.780859 2.353677 6.086635 3.314587 4.138792 33 H 3.351906 3.896307 7.469961 2.606864 2.077617 34 H 3.478420 2.310725 6.369324 3.366453 2.063602 35 H 4.396067 4.981469 6.980449 2.540936 5.224345 36 H 4.792158 3.946030 5.489971 3.113940 5.218880 37 H 3.806421 4.633746 7.103608 3.859606 5.974480 38 H 5.276019 4.629981 6.438369 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339897 3.893332 40 H 6.955269 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943789 3.474262 6.167606 4.903224 2.136897 43 H 2.457794 6.838926 11.153087 6.242429 6.757206 44 H 8.098459 6.428131 7.214910 4.653270 3.141503 45 H 4.459626 8.715986 12.724778 7.100422 7.999726 46 H 4.926663 7.452099 10.206558 3.994600 5.999533 47 H 6.805867 10.871022 14.588053 8.555681 9.653762 48 H 7.141062 9.908678 12.471241 6.240744 8.094090 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960242 2.263520 0.000000 9 N 7.633632 10.642099 12.615600 0.000000 10 C 3.241512 3.009684 4.532244 10.400026 0.000000 11 C 2.504529 4.492448 5.983152 10.077437 1.572582 12 C 3.570170 2.446447 3.625767 10.411304 1.555437 13 C 4.693644 3.474147 4.460143 11.857890 1.542538 14 C 3.050991 5.430211 7.080513 10.145198 2.570352 15 C 1.298427 4.924513 6.527891 8.895485 2.577039 16 C 5.538375 4.359460 4.739072 12.953574 2.585483 17 C 5.533397 3.768998 4.793828 12.268260 2.560017 18 C 1.384441 6.012510 7.770593 6.883894 4.468699 19 C 6.874406 5.290697 5.302368 14.259843 3.879736 20 C 6.870976 4.801307 5.348180 13.630009 3.857804 21 C 6.051679 2.209457 1.326262 12.223737 3.629637 22 C 2.320325 6.532471 7.996596 7.796694 4.857185 23 C 7.427015 5.450259 5.564814 14.544831 4.347098 24 C 2.462242 6.700517 8.589646 5.409710 5.570156 25 C 6.402050 1.327313 1.358541 11.662762 4.163408 26 C 3.756076 7.885374 9.661416 4.843463 6.865990 27 C 2.839148 6.478317 8.550121 4.846445 5.619280 28 C 4.892882 8.727880 10.568902 3.518430 7.961456 29 C 4.227274 7.475750 9.559851 3.520947 6.910809 30 C 5.089623 8.551505 10.529217 2.596307 7.988905 31 C 6.487795 9.674353 11.654749 1.164033 9.306504 32 H 3.334805 5.009851 6.144706 10.967223 2.150546 33 H 2.937433 2.743818 4.173471 9.426962 2.165717 34 H 4.051303 3.318353 3.932518 11.096034 2.198731 35 H 2.827603 5.330973 7.220698 9.365200 2.846585 36 H 4.087762 5.565715 7.049371 11.111081 2.785709 37 H 3.283502 6.432210 8.038001 10.195586 3.518495 38 H 3.791741 1.953775 4.091987 9.705717 1.947464 39 H 5.313821 3.614355 5.023481 11.576240 2.721008 40 H 7.600915 6.122092 5.853168 15.093020 4.741138 41 H 7.618101 5.378659 5.937732 14.050922 4.728058 42 H 6.403141 3.239100 2.152896 12.836404 4.033929 43 H 3.363211 7.399814 8.747858 7.766866 5.879751 44 H 7.109309 2.106054 2.153128 11.815259 5.000955 45 H 4.119028 8.312129 9.931740 5.643786 7.164701 46 H 2.457037 5.730384 7.888680 5.664870 4.831847 47 H 5.859346 9.680002 11.443515 3.498818 8.942893 48 H 4.855041 7.596745 9.742327 3.503369 7.229687 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853124 4.508255 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693382 4.463458 5.945567 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874760 5.847798 20 C 4.763359 4.828569 2.447246 4.711101 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212389 6.554951 24 C 4.958616 5.569058 7.078227 5.360968 3.596194 25 C 5.686904 3.496408 4.291721 6.627776 6.184759 26 C 6.194851 6.717962 8.379651 6.637375 4.749029 27 C 5.235702 5.800038 7.084968 5.411808 4.131518 28 C 7.387083 7.837550 9.481629 7.716448 5.997691 29 C 6.600336 7.063823 8.354734 6.686952 5.520033 30 C 7.569652 7.996572 9.478823 7.745898 6.328445 31 C 8.946678 9.316500 10.778630 9.055803 7.742063 32 H 1.093561 2.836907 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587850 34 H 2.782074 1.089290 2.839059 4.260864 3.141261 35 H 2.173296 4.203743 3.569625 1.090481 2.757895 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798053 3.772361 39 H 3.776799 3.894178 2.133264 3.661265 4.979688 40 H 5.166474 5.106205 3.433351 5.650711 6.483476 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962614 6.447267 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347582 7.024064 45 H 6.384086 6.907973 8.652042 6.940973 4.881738 46 H 4.579952 5.191926 6.236100 4.654914 3.720347 47 H 8.327715 8.744611 10.467184 8.689959 6.895536 48 H 7.060015 7.484256 8.597885 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867355 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840906 4.573873 5.043305 22 C 6.693525 7.347581 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943450 7.846108 1.474391 9.299758 9.217417 25 C 4.956727 4.416602 7.272369 5.641808 5.158814 26 C 9.162220 9.209600 2.517896 10.531434 10.576826 27 C 8.138292 7.622352 2.489575 9.448133 8.999695 28 C 10.356827 10.203582 3.790191 11.719904 11.585260 29 C 9.459651 8.791320 3.771811 10.753238 10.159594 30 C 10.498887 10.024470 4.287608 11.829373 11.404249 31 C 11.845388 11.243217 5.719867 13.162126 12.614284 32 H 2.750437 3.859999 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632492 5.486135 5.771246 34 H 2.901651 4.138218 4.797313 4.180590 5.133442 35 H 4.585689 3.871394 4.122720 5.609737 5.026205 36 H 3.396509 3.027141 5.370724 4.181603 3.873811 37 H 4.567156 4.653690 4.315415 5.530942 5.601409 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727554 4.830873 7.113639 4.420539 5.399413 43 H 7.614365 8.389061 2.218597 8.953256 9.637652 44 H 5.848153 4.977509 7.979134 6.432627 5.630220 45 H 9.289897 9.603796 2.749820 10.659570 10.943631 46 H 7.373687 6.661021 2.676362 8.640310 8.028282 47 H 11.289503 11.234500 4.665269 12.660536 12.614377 48 H 9.794306 8.868639 4.638838 11.034999 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808622 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706257 7.934600 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066580 27 C 7.936404 3.785971 9.804172 1.406209 7.702159 28 C 9.889235 4.425659 12.257748 2.431607 9.869658 29 C 9.059444 4.970882 11.040479 2.431449 8.628009 30 C 9.982926 5.237013 12.215371 2.813405 9.676524 31 C 11.200020 6.645679 13.488120 4.245679 10.739921 32 H 4.987359 4.229478 4.849480 5.704779 6.083198 33 H 3.211532 3.872676 6.152168 4.639144 3.882418 34 H 2.657685 4.647859 5.123994 6.047178 4.151559 35 H 6.444107 4.884758 5.766849 4.929726 6.572524 36 H 6.206068 5.795437 4.357349 6.425142 6.646284 37 H 7.052039 4.632483 5.965935 5.385470 7.644048 38 H 3.708979 5.719583 5.165677 5.633060 3.180314 39 H 4.731568 7.338951 3.378339 7.478496 4.354884 40 H 5.081562 8.537159 2.164755 10.008280 6.384891 41 H 5.827950 9.486183 2.145993 9.897103 5.629580 42 H 1.080824 6.995114 5.199191 8.199045 3.155421 43 H 7.676023 1.079824 9.863066 2.953293 8.538013 44 H 3.141000 8.543575 6.308620 8.499093 1.081058 45 H 9.046982 2.742927 11.397143 2.166785 9.472286 46 H 7.318676 4.048892 8.898930 2.148982 6.977336 47 H 10.750858 5.085911 13.248462 3.414307 10.791200 48 H 9.363663 5.911745 11.191078 3.414182 8.700712 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417768 33 H 5.737453 4.919894 6.828965 6.155779 7.016879 34 H 7.088868 6.485699 8.300275 7.790046 8.618179 35 H 6.265271 4.727613 7.209810 5.916500 7.067710 36 H 7.719052 6.400121 8.782352 7.643951 8.757387 37 H 6.542025 5.591783 7.647033 6.848320 7.788469 38 H 6.968471 5.261080 7.813464 6.331169 7.543000 39 H 8.871368 7.075462 9.757757 8.151957 9.444716 40 H 11.180751 10.266053 12.418305 11.598637 12.618266 41 H 11.281334 9.550891 12.218190 10.634132 11.930885 42 H 9.191291 8.490140 10.293101 9.670319 10.518866 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628204 8.115826 10.317730 8.917027 9.997301 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332521 3.268790 0.000000 34 H 9.977606 2.631081 1.779307 0.000000 35 H 8.313097 3.063898 4.267088 4.763530 0.000000 36 H 10.040752 2.504037 4.731508 4.558133 1.775899 37 H 9.103294 2.482566 4.865170 4.903083 1.774250 38 H 8.706546 4.050765 2.605249 3.473452 3.495093 39 H 10.594619 4.317731 4.553259 4.597393 3.562722 40 H 13.977859 4.505863 6.160835 4.659636 6.480036 41 H 13.078834 5.804858 6.626886 6.134028 5.586660 42 H 11.782933 4.949547 3.596887 2.559689 6.876188 43 H 6.654799 5.163669 4.723458 5.438740 5.937392 44 H 10.961277 7.016730 4.777738 5.204024 7.174051 45 H 4.590679 6.867136 5.949237 7.117122 6.727743 46 H 4.607560 5.584861 4.428585 5.976718 3.873368 47 H 2.679847 8.980372 7.719579 9.141897 8.228049 48 H 2.681615 8.062941 6.639330 8.306952 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004897 4.832113 0.000000 39 H 3.170383 4.718243 2.451174 0.000000 40 H 4.986720 6.178168 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812204 2.502809 4.302947 42 H 6.468263 7.227330 4.536299 5.386980 4.711028 43 H 6.827229 5.587350 6.720145 8.402114 9.377411 44 H 7.336352 8.394760 3.707970 4.753274 7.210397 45 H 8.027513 6.749935 7.501763 9.376937 11.219751 46 H 5.571648 4.982005 4.346215 6.057605 9.511338 47 H 9.767187 8.559495 8.845142 10.815277 13.320745 48 H 7.890379 7.263318 6.407461 8.122901 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916976 4.170808 9.359748 0.000000 45 H 11.718432 9.246666 2.269490 10.116219 0.000000 46 H 8.533418 7.936999 4.799435 7.367467 4.300682 47 H 13.268794 11.107433 4.719933 11.245505 2.456075 48 H 10.577496 10.065070 6.354231 8.869311 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623439 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064829651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1332 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1312. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3145 1952. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000001079 -0.000000820 2 9 0.000000170 -0.000001124 -0.000000260 3 9 -0.000000013 -0.000000016 -0.000000107 4 8 -0.000000113 0.000000520 0.000000212 5 7 -0.000000123 -0.000000542 0.000001061 6 7 0.000000116 0.000000044 -0.000000489 7 7 -0.000000334 -0.000000002 0.000001488 8 7 -0.000000320 -0.000000586 0.000001886 9 7 -0.000000154 0.000001515 0.000000055 10 6 0.000000014 -0.000000074 0.000000009 11 6 0.000000120 -0.000000166 -0.000000598 12 6 -0.000000016 -0.000000530 0.000000506 13 6 -0.000000032 -0.000000063 -0.000000102 14 6 0.000000170 0.000000325 -0.000001074 15 6 0.000000182 -0.000000377 -0.000000634 16 6 0.000000183 -0.000000553 -0.000000162 17 6 -0.000000061 0.000000472 0.000000146 18 6 0.000000086 -0.000000268 -0.000000510 19 6 0.000000105 -0.000000591 -0.000000116 20 6 0.000000003 0.000000529 0.000000062 21 6 -0.000000102 -0.000000958 0.000001408 22 6 0.000000254 -0.000000851 -0.000000735 23 6 -0.000000015 0.000000000 -0.000000167 24 6 0.000000037 0.000000128 -0.000000452 25 6 -0.000000390 -0.000000013 0.000001876 26 6 0.000000135 -0.000000111 -0.000000487 27 6 -0.000000012 0.000000750 -0.000000245 28 6 0.000000077 0.000000247 -0.000000392 29 6 -0.000000127 0.000001079 -0.000000070 30 6 -0.000000059 0.000000847 -0.000000180 31 6 -0.000000197 0.000001197 -0.000000001 32 1 0.000000227 -0.000000579 -0.000000793 33 1 -0.000000060 -0.000000559 0.000000518 34 1 0.000000054 -0.000001036 0.000000314 35 1 0.000000098 0.000000765 -0.000000927 36 1 0.000000169 0.000000457 -0.000001095 37 1 0.000000275 0.000000231 -0.000001523 38 1 -0.000000182 0.000000490 0.000000642 39 1 -0.000000166 0.000000880 0.000000230 40 1 0.000000144 -0.000000995 -0.000000277 41 1 -0.000000140 0.000000928 0.000000167 42 1 -0.000000106 -0.000001348 0.000001286 43 1 0.000000280 -0.000001175 -0.000000771 44 1 -0.000000478 0.000000268 0.000002249 45 1 0.000000197 -0.000000588 -0.000000649 46 1 -0.000000058 0.000000915 -0.000000133 47 1 0.000000072 0.000000046 -0.000000440 48 1 -0.000000191 0.000001551 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -4.64D-11 DEPred=-2.45D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00241 0.00304 0.00476 0.00615 Eigenvalues --- 0.00666 0.00957 0.01248 0.01378 0.01461 Eigenvalues --- 0.01747 0.01844 0.01909 0.01995 0.02018 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02130 Eigenvalues --- 0.02135 0.02146 0.02162 0.02170 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02247 0.02382 Eigenvalues --- 0.02445 0.02504 0.02825 0.02995 0.03804 Eigenvalues --- 0.04753 0.04882 0.05179 0.05524 0.05601 Eigenvalues --- 0.05623 0.05819 0.05957 0.06427 0.07187 Eigenvalues --- 0.07915 0.08127 0.08258 0.09425 0.12481 Eigenvalues --- 0.14629 0.15145 0.15300 0.15979 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16028 0.16094 0.16119 0.16304 0.17296 Eigenvalues --- 0.18043 0.18682 0.19941 0.20987 0.21954 Eigenvalues --- 0.22417 0.22686 0.23013 0.23937 0.24077 Eigenvalues --- 0.24205 0.24396 0.24740 0.24977 0.24999 Eigenvalues --- 0.25177 0.25531 0.25763 0.25925 0.26471 Eigenvalues --- 0.26795 0.27542 0.28417 0.29159 0.30656 Eigenvalues --- 0.31455 0.31780 0.32860 0.34222 0.34433 Eigenvalues --- 0.34541 0.34642 0.34676 0.34832 0.35141 Eigenvalues --- 0.35228 0.35429 0.35453 0.35516 0.35540 Eigenvalues --- 0.35624 0.35667 0.35691 0.35955 0.36099 Eigenvalues --- 0.36155 0.40821 0.41140 0.41255 0.41907 Eigenvalues --- 0.42550 0.42902 0.43885 0.44261 0.45329 Eigenvalues --- 0.45581 0.46126 0.46497 0.46933 0.47135 Eigenvalues --- 0.47286 0.47923 0.48581 0.49339 0.50688 Eigenvalues --- 0.51506 0.53097 0.53512 0.54722 0.59367 Eigenvalues --- 0.62534 0.63902 1.25560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.06520127D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76434 0.23566 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R44 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -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 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.044311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798321 2.573597 2 9 0 -3.572328 -1.095905 1.759671 3 9 0 -7.055161 -1.116410 -1.391829 4 8 0 -0.881664 0.251763 -1.296565 5 7 0 -2.100863 2.061815 0.695094 6 7 0 1.546229 -1.029831 0.246299 7 7 0 -1.783322 2.763933 -0.428295 8 7 0 -3.431123 3.812778 0.715470 9 7 0 8.647340 1.037881 -1.643442 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253545 12 6 0 -1.421190 0.808184 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814546 -2.554463 -0.941465 15 6 0 0.474557 -1.415534 0.869730 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280414 -1.777047 18 6 0 2.658455 -1.001099 1.070194 19 6 0 -5.327561 -1.112581 0.206106 20 6 0 -4.888648 -0.493086 -2.102010 21 6 0 -3.084928 2.704288 1.356072 22 6 0 2.416299 -1.385628 2.367689 23 6 0 -5.756778 -0.905728 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611853 3.799153 -0.368156 26 6 0 5.139254 -0.614028 1.258913 27 6 0 4.010805 -0.107270 -0.819304 28 6 0 6.345904 -0.201178 0.711866 29 6 0 5.213343 0.307453 -1.376599 30 6 0 6.392704 0.264633 -0.614115 31 6 0 7.636225 0.691127 -1.182596 32 1 0 -1.540983 -2.026096 1.019282 33 1 0 -0.359506 1.019336 1.139399 34 1 0 -1.841209 0.425660 1.925552 35 1 0 -0.158878 -2.148444 -1.712437 36 1 0 -1.805015 -2.721182 -1.371815 37 1 0 -0.415316 -3.518362 -0.614472 38 1 0 -1.052802 1.212435 -1.364473 39 1 0 -2.850140 0.033510 -2.542591 40 1 0 -6.007877 -1.435807 0.984260 41 1 0 -5.258278 -0.344637 -3.109980 42 1 0 -3.504668 2.338151 2.282323 43 1 0 3.104593 -1.445423 3.197566 44 1 0 -2.617166 4.566069 -1.130060 45 1 0 5.127253 -0.977141 2.280969 46 1 0 3.098134 -0.075140 -1.402092 47 1 0 7.255170 -0.238644 1.301736 48 1 0 5.246831 0.666021 -2.399653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802185 7 N 6.021778 4.783941 6.616475 2.806757 1.362279 8 N 7.242202 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851587 9.567665 11.047219 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672147 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040747 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182515 5.224100 6.603761 25 C 7.163262 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739257 12.489298 6.597841 7.739336 27 C 4.998041 8.070466 11.126624 4.928786 6.659641 28 C 6.106560 10.013478 13.596018 7.515097 8.744672 29 C 6.318789 9.433643 12.350862 6.095786 7.801750 30 C 6.798241 10.333817 13.540945 7.306321 8.779782 31 C 8.226542 11.725274 14.803641 8.529973 10.010763 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351904 3.896307 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224347 36 H 4.792158 3.946027 5.489966 3.113943 5.218879 37 H 3.806421 4.633744 7.103605 3.859608 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498988 42 H 5.943788 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242427 6.757208 44 H 8.098458 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715994 12.724781 7.100424 7.999744 46 H 4.926663 7.452098 10.206554 3.994595 5.999528 47 H 6.805867 10.871030 14.588054 8.555684 9.653780 48 H 7.141062 9.908679 12.471238 6.240742 8.094091 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642112 12.615617 0.000000 10 C 3.241513 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474146 4.460143 11.857891 1.542538 14 C 3.050990 5.430213 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259845 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051683 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462241 6.700524 8.589655 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662779 4.163408 26 C 3.756076 7.885389 9.661434 4.843463 6.865994 27 C 2.839149 6.478319 8.550124 4.846445 5.619280 28 C 4.892882 8.727896 10.568922 3.518430 7.961460 29 C 4.227274 7.475755 9.559857 3.520947 6.910810 30 C 5.089623 8.551517 10.529231 2.596307 7.988907 31 C 6.487795 9.674366 11.654765 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426973 2.165717 34 H 4.051307 3.318353 3.932518 11.096044 2.198730 35 H 2.827602 5.330975 7.220699 9.365197 2.846585 36 H 4.087762 5.565716 7.049371 11.111078 2.785710 37 H 3.283500 6.432211 8.038001 10.195580 3.518495 38 H 3.791742 1.953776 4.091988 9.705722 1.947463 39 H 5.313819 3.614355 5.023482 11.576238 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618098 5.378659 5.937733 14.050918 4.728058 42 H 6.403145 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399815 8.747861 7.766865 5.879752 44 H 7.109313 2.106054 2.153127 11.815276 5.000955 45 H 4.119027 8.312147 9.931762 5.643786 7.164705 46 H 2.457038 5.730378 7.888674 5.664870 4.831844 47 H 5.859345 9.680022 11.443539 3.498818 8.942898 48 H 4.855042 7.596746 9.742328 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717973 8.379653 6.637370 4.749028 27 C 5.235703 5.800040 7.084967 5.411810 4.131518 28 C 7.387082 7.837561 9.481632 7.716443 5.997691 29 C 6.600337 7.063826 8.354734 6.686953 5.520033 30 C 7.569652 7.996580 9.478824 7.745896 6.328445 31 C 8.946678 9.316509 10.778631 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433352 5.650708 6.483478 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907987 8.652046 6.940965 4.881737 46 H 4.579953 5.191922 6.236097 4.654920 3.720347 47 H 8.327714 8.744625 10.467188 8.689952 6.895535 48 H 7.060016 7.484257 8.597883 7.016988 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272374 5.641807 5.158814 26 C 9.162224 9.209601 2.517896 10.531438 10.576826 27 C 8.138292 7.622349 2.489575 9.448133 8.999692 28 C 10.356832 10.203582 3.790191 11.719908 11.585260 29 C 9.459652 8.791317 3.771811 10.753237 10.159591 30 C 10.498889 10.024469 4.287608 11.829374 11.404247 31 C 11.845390 11.243216 5.719867 13.162127 12.614282 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180590 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027140 5.370723 4.181598 3.873808 37 H 4.567154 4.653689 4.315413 5.530939 5.601407 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420540 5.399415 43 H 7.614369 8.389061 2.218597 8.953259 9.637653 44 H 5.848151 4.977509 7.979139 6.432625 5.630219 45 H 9.289902 9.603797 2.749820 10.659575 10.943632 46 H 7.373685 6.661016 2.676362 8.640308 8.028278 47 H 11.289508 11.234501 4.665269 12.660541 12.614378 48 H 9.794305 8.868635 4.638838 11.034998 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706256 7.934608 0.000000 26 C 8.868925 3.039610 11.152166 1.406588 9.066597 27 C 7.936407 3.785971 9.804170 1.406209 7.702161 28 C 9.889253 4.425659 12.257749 2.431607 9.869676 29 C 9.059449 4.970882 11.040478 2.431449 8.628014 30 C 9.982938 5.237013 12.215371 2.813405 9.676537 31 C 11.200034 6.645679 13.488120 4.245679 10.739936 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872679 6.152168 4.639152 3.882418 34 H 2.657685 4.647862 5.123995 6.047185 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572526 36 H 6.206067 5.795437 4.357345 6.425140 6.646284 37 H 7.052039 4.632481 5.965932 5.385467 7.644049 38 H 3.708980 5.719582 5.165676 5.633062 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354884 40 H 5.081561 8.537162 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995118 5.199193 8.199053 3.155421 43 H 7.676026 1.079824 9.863068 2.953293 8.538015 44 H 3.141000 8.543577 6.308619 8.499101 1.081058 45 H 9.047003 2.742927 11.397145 2.166785 9.472307 46 H 7.318671 4.048891 8.898927 2.148982 6.977329 47 H 10.750880 5.085911 13.248465 3.414307 10.791223 48 H 9.363664 5.911744 11.191075 3.414182 8.700713 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737467 4.919897 6.828979 6.155784 7.016888 34 H 7.088880 6.485701 8.300287 7.790050 8.618187 35 H 6.265266 4.727615 7.209805 5.916501 7.067707 36 H 7.719047 6.400123 8.782347 7.643952 8.757385 37 H 6.542016 5.591784 7.647024 6.848320 7.788464 38 H 6.968477 5.261079 7.813471 6.331170 7.543005 39 H 8.871367 7.075459 9.757756 8.151954 9.444713 40 H 11.180755 10.266053 12.418309 11.598637 12.618269 41 H 11.281333 9.550887 12.218188 10.634128 11.930881 42 H 9.191307 8.490143 10.293119 9.670324 10.518878 43 H 2.930774 4.329795 4.270005 5.333140 5.316472 44 H 9.628221 8.115828 10.317749 8.917032 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103289 2.482567 4.865171 4.903081 1.774250 38 H 8.706550 4.050764 2.605249 3.473452 3.495095 39 H 10.594616 4.317732 4.553259 4.597394 3.562720 40 H 13.977862 4.505864 6.160836 4.659637 6.480032 41 H 13.078831 5.804859 6.626886 6.134029 5.586656 42 H 11.782947 4.949544 3.596887 2.559689 6.876188 43 H 6.654799 5.163669 4.723460 5.438743 5.937391 44 H 10.961293 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949254 7.117136 6.727736 46 H 4.607560 5.584862 4.428581 5.976715 3.873375 47 H 2.679847 8.980371 7.719595 9.141912 8.228043 48 H 2.681615 8.062942 6.639332 8.306954 6.133121 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587349 6.720145 8.402113 9.377416 44 H 7.336353 8.394761 3.707971 4.753274 7.210395 45 H 8.027505 6.749922 7.501771 9.376937 11.219757 46 H 5.571653 4.982013 4.346209 6.057599 9.511337 47 H 9.767180 8.559483 8.845151 10.815277 13.320751 48 H 7.890382 7.263321 6.407460 8.122897 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916975 4.170808 9.359750 0.000000 45 H 11.718432 9.246687 2.269491 10.116240 0.000000 46 H 8.533413 7.936995 4.799434 7.367461 4.300682 47 H 13.268792 11.107454 4.719934 11.245528 2.456075 48 H 10.577491 10.065071 6.354230 8.869311 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063002727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001094 -0.000000831 2 9 0.000000179 -0.000001119 -0.000000267 3 9 0.000000043 0.000000001 -0.000000101 4 8 -0.000000095 0.000000483 0.000000199 5 7 -0.000000103 -0.000000480 0.000001034 6 7 0.000000086 0.000000001 -0.000000515 7 7 -0.000000305 0.000000065 0.000001382 8 7 -0.000000311 -0.000000629 0.000001942 9 7 -0.000000171 0.000001518 0.000000065 10 6 0.000000018 -0.000000110 0.000000026 11 6 0.000000128 -0.000000161 -0.000000628 12 6 -0.000000036 -0.000000600 0.000000492 13 6 0.000000029 -0.000000057 0.000000047 14 6 0.000000182 0.000000345 -0.000001054 15 6 0.000000152 -0.000000374 -0.000000619 16 6 0.000000014 -0.000000587 -0.000000171 17 6 -0.000000070 0.000000486 0.000000072 18 6 0.000000162 -0.000000219 -0.000000553 19 6 0.000000119 -0.000000560 -0.000000233 20 6 -0.000000135 0.000000496 0.000000073 21 6 -0.000000230 -0.000000892 0.000001471 22 6 0.000000228 -0.000000888 -0.000000686 23 6 0.000000036 -0.000000031 -0.000000003 24 6 0.000000088 0.000000108 -0.000000396 25 6 -0.000000329 -0.000000113 0.000001877 26 6 0.000000134 -0.000000104 -0.000000512 27 6 -0.000000035 0.000000733 -0.000000228 28 6 0.000000035 0.000000263 -0.000000446 29 6 -0.000000017 0.000001082 -0.000000056 30 6 -0.000000013 0.000000858 -0.000000167 31 6 -0.000000254 0.000001171 0.000000014 32 1 0.000000223 -0.000000602 -0.000000798 33 1 -0.000000037 -0.000000541 0.000000522 34 1 0.000000049 -0.000001039 0.000000333 35 1 0.000000102 0.000000763 -0.000000925 36 1 0.000000164 0.000000456 -0.000001094 37 1 0.000000275 0.000000248 -0.000001530 38 1 -0.000000191 0.000000534 0.000000647 39 1 -0.000000122 0.000000900 0.000000186 40 1 0.000000189 -0.000000977 -0.000000314 41 1 -0.000000133 0.000000938 0.000000146 42 1 -0.000000098 -0.000001345 0.000001283 43 1 0.000000295 -0.000001162 -0.000000757 44 1 -0.000000478 0.000000282 0.000002241 45 1 0.000000187 -0.000000564 -0.000000654 46 1 -0.000000087 0.000000906 -0.000000159 47 1 0.000000059 0.000000064 -0.000000434 48 1 -0.000000203 0.000001545 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000017 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= 5.14D-11 DEPred=-2.04D-12 R=-2.51D+01 Trust test=-2.51D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00241 0.00317 0.00481 0.00605 Eigenvalues --- 0.00674 0.00955 0.01235 0.01378 0.01462 Eigenvalues --- 0.01747 0.01838 0.01909 0.01995 0.02018 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02130 Eigenvalues --- 0.02134 0.02146 0.02162 0.02170 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02377 Eigenvalues --- 0.02445 0.02509 0.02826 0.02991 0.03804 Eigenvalues --- 0.04754 0.04878 0.05183 0.05524 0.05601 Eigenvalues --- 0.05623 0.05815 0.05951 0.06431 0.07167 Eigenvalues --- 0.07914 0.08130 0.08255 0.09417 0.12467 Eigenvalues --- 0.14583 0.15103 0.15297 0.15978 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16031 0.16095 0.16112 0.16306 0.17296 Eigenvalues --- 0.18046 0.18671 0.19908 0.20803 0.21951 Eigenvalues --- 0.22413 0.22677 0.22992 0.23914 0.24067 Eigenvalues --- 0.24198 0.24395 0.24731 0.24981 0.25000 Eigenvalues --- 0.25180 0.25530 0.25766 0.25916 0.26481 Eigenvalues --- 0.26798 0.27554 0.28394 0.29136 0.30662 Eigenvalues --- 0.31470 0.31765 0.32719 0.34227 0.34430 Eigenvalues --- 0.34543 0.34647 0.34677 0.34825 0.35142 Eigenvalues --- 0.35235 0.35428 0.35449 0.35512 0.35536 Eigenvalues --- 0.35624 0.35687 0.35692 0.35948 0.36101 Eigenvalues --- 0.36150 0.40745 0.41145 0.41266 0.41893 Eigenvalues --- 0.42589 0.42893 0.43919 0.44171 0.45357 Eigenvalues --- 0.45576 0.46135 0.46550 0.46945 0.47136 Eigenvalues --- 0.47225 0.47945 0.48642 0.49380 0.50642 Eigenvalues --- 0.51518 0.53128 0.53490 0.54747 0.59389 Eigenvalues --- 0.62438 0.63796 1.25501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.32634753D-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= 9.59823373D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.122206D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798331 2.573591 2 9 0 -3.572326 -1.095910 1.759670 3 9 0 -7.055163 -1.116402 -1.391826 4 8 0 -0.881665 0.251764 -1.296567 5 7 0 -2.100860 2.061813 0.695098 6 7 0 1.546229 -1.029834 0.246296 7 7 0 -1.783320 2.763933 -0.428289 8 7 0 -3.431118 3.812777 0.715481 9 7 0 8.647340 1.037883 -1.643439 10 6 0 -1.568006 -0.225721 -0.156631 11 6 0 -0.895569 -1.586825 0.253539 12 6 0 -1.421188 0.808181 0.996138 13 6 0 -3.056807 -0.467987 -0.479438 14 6 0 -0.814546 -2.554461 -0.941473 15 6 0 0.474557 -1.415538 0.869725 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549154 -0.280409 -1.777047 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327562 -1.112580 0.206106 20 6 0 -4.888650 -0.493078 -2.102008 21 6 0 -3.084923 2.704286 1.356079 22 6 0 2.416298 -1.385635 2.367685 23 6 0 -5.756780 -0.905722 -1.099516 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611850 3.799154 -0.368146 26 6 0 5.139247 -0.613996 1.258924 27 6 0 4.010811 -0.107300 -0.819316 28 6 0 6.345897 -0.201145 0.711878 29 6 0 5.213349 0.307422 -1.376610 30 6 0 6.392704 0.264634 -0.614114 31 6 0 7.636224 0.691128 -1.182594 32 1 0 -1.540983 -2.026100 1.019275 33 1 0 -0.359503 1.019331 1.139399 34 1 0 -1.841206 0.425655 1.925552 35 1 0 -0.158879 -2.148441 -1.712445 36 1 0 -1.805016 -2.721180 -1.371824 37 1 0 -0.415317 -3.518362 -0.614484 38 1 0 -1.052802 1.212436 -1.364472 39 1 0 -2.850143 0.033517 -2.542590 40 1 0 -6.007877 -1.435807 0.984260 41 1 0 -5.258282 -0.344626 -3.109978 42 1 0 -3.504662 2.338147 2.282331 43 1 0 3.104592 -1.445436 3.197562 44 1 0 -2.617163 4.566072 -1.130049 45 1 0 5.127241 -0.977081 2.280989 46 1 0 3.098144 -0.075194 -1.402112 47 1 0 7.255158 -0.238586 1.301757 48 1 0 5.246842 0.665967 -2.399671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155360 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338003 8.756420 3.149220 4.802183 7 N 6.021778 4.783942 6.616475 2.806757 1.362279 8 N 7.242202 5.020506 6.470801 4.819633 2.199063 9 N 9.388164 12.862911 15.851589 9.567666 11.047217 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743291 2.972530 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126609 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269530 10.021437 4.438881 5.672144 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852523 6.157227 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194648 5.923442 23 C 7.528234 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645587 11.182516 5.224101 6.603757 25 C 7.163262 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739250 12.489297 6.597837 7.739315 27 C 4.998042 8.070470 11.126628 4.928795 6.659657 28 C 6.106560 10.013472 13.596017 7.515093 8.744653 29 C 6.318789 9.433646 12.350867 6.095793 7.801763 30 C 6.798241 10.333816 13.540946 7.306322 8.779778 31 C 8.226543 11.725273 14.803642 8.529975 10.010760 32 H 2.780858 2.353677 6.086636 3.314587 4.138791 33 H 3.351904 3.896308 7.469961 2.606864 2.077617 34 H 3.478419 2.310726 6.369324 3.366453 2.063602 35 H 4.396068 4.981468 6.980447 2.540936 5.224346 36 H 4.792158 3.946028 5.489969 3.113942 5.218880 37 H 3.806421 4.633745 7.103607 3.859607 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498988 42 H 5.943787 3.474263 6.167609 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242429 6.757207 44 H 8.098458 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715983 12.724777 7.100416 7.999710 46 H 4.926664 7.452107 10.206561 3.994612 5.999561 47 H 6.805867 10.871021 14.588051 8.555677 9.653753 48 H 7.141063 9.908686 12.471244 6.240753 8.094115 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960244 2.263520 0.000000 9 N 7.633631 10.642111 12.615613 0.000000 10 C 3.241513 3.009684 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411311 1.555437 13 C 4.693645 3.474146 4.460144 11.857892 1.542538 14 C 3.050991 5.430212 7.080514 10.145195 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359459 4.739072 12.953577 2.585484 17 C 5.533397 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012512 7.770595 6.883894 4.468700 19 C 6.874406 5.290696 5.302368 14.259845 3.879737 20 C 6.870976 4.801306 5.348181 13.630010 3.857804 21 C 6.051680 2.209457 1.326262 12.223748 3.629638 22 C 2.320325 6.532472 7.996596 7.796694 4.857185 23 C 7.427016 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700521 8.589650 5.409710 5.570157 25 C 6.402053 1.327313 1.358541 11.662776 4.163408 26 C 3.756077 7.885368 9.661408 4.843463 6.865988 27 C 2.839148 6.478337 8.550142 4.846445 5.619286 28 C 4.892883 8.727877 10.568898 3.518430 7.961455 29 C 4.227274 7.475770 9.559873 3.520947 6.910815 30 C 5.089623 8.551514 10.529227 2.596307 7.988907 31 C 6.487794 9.674364 11.654761 1.164033 9.306507 32 H 3.334805 5.009850 6.144705 10.967223 2.150546 33 H 2.937436 2.743818 4.173471 9.426970 2.165717 34 H 4.051304 3.318353 3.932517 11.096041 2.198730 35 H 2.827603 5.330974 7.220699 9.365197 2.846585 36 H 4.087763 5.565716 7.049372 11.111078 2.785710 37 H 3.283501 6.432211 8.038002 10.195581 3.518495 38 H 3.791742 1.953776 4.091988 9.705723 1.947463 39 H 5.313821 3.614354 5.023482 11.576241 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618100 5.378657 5.937733 14.050921 4.728058 42 H 6.403143 3.239100 2.152896 12.836414 4.033930 43 H 3.363211 7.399815 8.747859 7.766867 5.879752 44 H 7.109312 2.106054 2.153127 11.815275 5.000956 45 H 4.119030 8.312114 9.931720 5.643786 7.164696 46 H 2.457036 5.730417 7.888713 5.664870 4.831857 47 H 5.859346 9.679993 11.443503 3.498818 8.942890 48 H 4.855040 7.596775 9.742360 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508255 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463459 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171530 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569060 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717957 8.379649 6.637380 4.749029 27 C 5.235702 5.800051 7.084973 5.411801 4.131518 28 C 7.387084 7.837547 9.481628 7.716451 5.997691 29 C 6.600336 7.063836 8.354739 6.686946 5.520033 30 C 7.569652 7.996578 9.478825 7.745897 6.328445 31 C 8.946678 9.316507 10.778631 9.055800 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141261 35 H 2.173296 4.203743 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650710 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514321 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384088 6.907961 8.652039 6.940982 4.881740 46 H 4.579951 5.191948 6.236108 4.654901 3.720346 47 H 8.327716 8.744604 10.467182 8.689965 6.895536 48 H 7.060014 7.484275 8.597891 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805974 4.352056 6.840907 4.573875 5.043306 22 C 6.693526 7.347581 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846108 1.474391 9.299759 9.217417 25 C 4.956726 4.416602 7.272371 5.641807 5.158813 26 C 9.162219 9.209599 2.517896 10.531434 10.576824 27 C 8.138296 7.622355 2.489575 9.448137 8.999697 28 C 10.356827 10.203581 3.790191 11.719904 11.585259 29 C 9.459656 8.791323 3.771811 10.753241 10.159596 30 C 10.498889 10.024471 4.287608 11.829374 11.404249 31 C 11.845390 11.243218 5.719867 13.162128 12.614284 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513186 3.632494 5.486136 5.771246 34 H 2.901652 4.138218 4.797314 4.180590 5.133442 35 H 4.585687 3.871393 4.122720 5.609735 5.026204 36 H 3.396508 3.027142 5.370724 4.181601 3.873811 37 H 4.567156 4.653690 4.315415 5.530941 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830876 7.113640 4.420542 5.399416 43 H 7.614367 8.389061 2.218597 8.953257 9.637653 44 H 5.848151 4.977508 7.979136 6.432625 5.630218 45 H 9.289894 9.603793 2.749820 10.659568 10.943628 46 H 7.373694 6.661026 2.676362 8.640316 8.028286 47 H 11.289501 11.234497 4.665269 12.660535 12.614375 48 H 9.794312 8.868643 4.638838 11.035004 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808626 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934604 0.000000 26 C 8.868901 3.039610 11.152164 1.406588 9.066573 27 C 7.936422 3.785972 9.804174 1.406209 7.702180 28 C 9.889231 4.425659 12.257747 2.431607 9.869654 29 C 9.059463 4.970883 11.040482 2.431449 8.628031 30 C 9.982934 5.237014 12.215372 2.813405 9.676534 31 C 11.200030 6.645679 13.488121 4.245679 10.739934 32 H 4.987358 4.229478 4.849481 5.704779 6.083197 33 H 3.211531 3.872677 6.152168 4.639148 3.882418 34 H 2.657685 4.647859 5.123995 6.047181 4.151559 35 H 6.444108 4.884759 5.766847 4.929726 6.572525 36 H 6.206069 5.795437 4.357348 6.425141 6.646284 37 H 7.052039 4.632482 5.965935 5.385469 7.644049 38 H 3.708980 5.719583 5.165676 5.633062 3.180315 39 H 4.731570 7.338951 3.378339 7.478496 4.354884 40 H 5.081562 8.537160 2.164755 10.008282 6.384890 41 H 5.827952 9.486183 2.145993 9.897102 5.629579 42 H 1.080824 6.995113 5.199194 8.199047 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538015 44 H 3.141000 8.543576 6.308618 8.499098 1.081058 45 H 9.046964 2.742926 11.397141 2.166785 9.472268 46 H 7.318705 4.048893 8.898934 2.148982 6.977370 47 H 10.750847 5.085911 13.248461 3.414307 10.791189 48 H 9.363691 5.911745 11.191082 3.414182 8.700746 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417768 33 H 5.737447 4.919910 6.828963 6.155794 7.016885 34 H 7.088864 6.485711 8.300273 7.790058 8.618184 35 H 6.265277 4.727605 7.209814 5.916493 7.067708 36 H 7.719057 6.400115 8.782355 7.643945 8.757386 37 H 6.542031 5.591771 7.647037 6.848309 7.788466 38 H 6.968467 5.261091 7.813462 6.331181 7.543005 39 H 8.871366 7.075465 9.757755 8.151959 9.444716 40 H 11.180751 10.266057 12.418305 11.598641 12.618268 41 H 11.281333 9.550892 12.218189 10.634133 11.930884 42 H 9.191283 8.490157 10.293097 9.670337 10.518873 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628197 8.115849 10.317727 8.917051 9.997312 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332529 3.268789 0.000000 34 H 9.977612 2.631079 1.779307 0.000000 35 H 8.313094 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558132 1.775899 37 H 9.103289 2.482567 4.865170 4.903082 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594619 4.317732 4.553259 4.597393 3.562721 40 H 13.977861 4.505864 6.160836 4.659637 6.480034 41 H 13.078834 5.804859 6.626886 6.134028 5.586659 42 H 11.782942 4.949546 3.596886 2.559688 6.876189 43 H 6.654800 5.163669 4.723459 5.438741 5.937392 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867138 5.949223 7.117110 6.727753 46 H 4.607560 5.584859 4.428611 5.976737 3.873353 47 H 2.679847 8.980373 7.719571 9.141891 8.228056 48 H 2.681615 8.062939 6.639352 8.306969 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986718 6.178167 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468263 7.227329 4.536300 5.386982 4.711030 43 H 6.827229 5.587349 6.720146 8.402114 9.377413 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027522 6.749949 7.501753 9.376934 11.219750 46 H 5.571637 4.981985 4.346236 6.057610 9.511344 47 H 9.767192 8.559503 8.845137 10.815274 13.320744 48 H 7.890369 7.263301 6.407478 8.122905 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916974 4.170808 9.359750 0.000000 45 H 11.718430 9.246647 2.269487 10.116200 0.000000 46 H 8.533420 7.937026 4.799437 7.367503 4.300682 47 H 13.268791 11.107421 4.719932 11.245494 2.456074 48 H 10.577498 10.065096 6.354233 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062846827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2872 1676. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000001085 -0.000000789 2 9 0.000000183 -0.000001119 -0.000000266 3 9 -0.000000060 -0.000000022 -0.000000112 4 8 -0.000000094 0.000000562 0.000000237 5 7 -0.000000174 -0.000000494 0.000001150 6 7 0.000000106 0.000000061 -0.000000535 7 7 -0.000000305 -0.000000118 0.000001494 8 7 -0.000000328 -0.000000612 0.000001952 9 7 -0.000000145 0.000001525 0.000000050 10 6 -0.000000065 -0.000000049 0.000000005 11 6 0.000000140 -0.000000213 -0.000000652 12 6 -0.000000061 -0.000000497 0.000000480 13 6 -0.000000074 -0.000000062 -0.000000108 14 6 0.000000152 0.000000367 -0.000001079 15 6 0.000000162 -0.000000354 -0.000000602 16 6 0.000000296 -0.000000524 -0.000000210 17 6 -0.000000038 0.000000463 0.000000201 18 6 0.000000116 -0.000000304 -0.000000500 19 6 0.000000074 -0.000000602 -0.000000086 20 6 0.000000062 0.000000542 0.000000047 21 6 -0.000000065 -0.000001021 0.000001332 22 6 0.000000230 -0.000000836 -0.000000711 23 6 -0.000000009 0.000000001 -0.000000188 24 6 0.000000015 0.000000133 -0.000000495 25 6 -0.000000399 0.000000062 0.000001843 26 6 0.000000138 -0.000000123 -0.000000453 27 6 0.000000000 0.000000745 -0.000000235 28 6 0.000000109 0.000000270 -0.000000446 29 6 -0.000000095 0.000001086 -0.000000040 30 6 -0.000000048 0.000000862 -0.000000205 31 6 -0.000000255 0.000001169 0.000000028 32 1 0.000000222 -0.000000610 -0.000000794 33 1 -0.000000048 -0.000000562 0.000000522 34 1 0.000000073 -0.000001030 0.000000308 35 1 0.000000093 0.000000749 -0.000000913 36 1 0.000000179 0.000000459 -0.000001090 37 1 0.000000280 0.000000234 -0.000001523 38 1 -0.000000168 0.000000466 0.000000637 39 1 -0.000000196 0.000000868 0.000000242 40 1 0.000000132 -0.000000999 -0.000000267 41 1 -0.000000147 0.000000926 0.000000170 42 1 -0.000000093 -0.000001335 0.000001253 43 1 0.000000268 -0.000001167 -0.000000784 44 1 -0.000000475 0.000000282 0.000002233 45 1 0.000000194 -0.000000600 -0.000000656 46 1 -0.000000065 0.000000917 -0.000000128 47 1 0.000000069 0.000000038 -0.000000436 48 1 -0.000000199 0.000001549 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= -1.36D-11 DEPred=-2.12D-12 R= 6.43D+00 Trust test= 6.43D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00241 0.00307 0.00477 0.00614 Eigenvalues --- 0.00668 0.00956 0.01241 0.01381 0.01461 Eigenvalues --- 0.01747 0.01846 0.01911 0.01995 0.02018 Eigenvalues --- 0.02081 0.02090 0.02106 0.02124 0.02130 Eigenvalues --- 0.02135 0.02146 0.02162 0.02171 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02381 Eigenvalues --- 0.02444 0.02508 0.02826 0.02999 0.03803 Eigenvalues --- 0.04753 0.04880 0.05181 0.05524 0.05600 Eigenvalues --- 0.05624 0.05822 0.05956 0.06430 0.07171 Eigenvalues --- 0.07897 0.08128 0.08253 0.09420 0.12468 Eigenvalues --- 0.14574 0.15134 0.15304 0.15978 0.16000 Eigenvalues --- 0.16002 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16030 0.16097 0.16109 0.16316 0.17295 Eigenvalues --- 0.18033 0.18679 0.19998 0.20965 0.21952 Eigenvalues --- 0.22415 0.22688 0.22999 0.23931 0.24067 Eigenvalues --- 0.24194 0.24402 0.24744 0.24981 0.25000 Eigenvalues --- 0.25186 0.25545 0.25766 0.25917 0.26471 Eigenvalues --- 0.26793 0.27570 0.28397 0.29142 0.30664 Eigenvalues --- 0.31462 0.31778 0.32837 0.34193 0.34431 Eigenvalues --- 0.34542 0.34646 0.34677 0.34833 0.35144 Eigenvalues --- 0.35232 0.35424 0.35448 0.35515 0.35539 Eigenvalues --- 0.35626 0.35670 0.35696 0.35945 0.36101 Eigenvalues --- 0.36147 0.40720 0.41152 0.41249 0.41892 Eigenvalues --- 0.42549 0.42862 0.43881 0.44264 0.45365 Eigenvalues --- 0.45562 0.46132 0.46520 0.46935 0.47136 Eigenvalues --- 0.47326 0.47946 0.48624 0.49361 0.50710 Eigenvalues --- 0.51511 0.53130 0.53544 0.54737 0.59363 Eigenvalues --- 0.62464 0.63861 1.25485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.41765712D-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= 9.87992846D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 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2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78592 D6 -0.70834 0.00000 0.00000 -0.00001 -0.00001 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 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0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00133 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 0.00000 0.00000 -0.00000 -0.00000 -1.03033 D63 1.96596 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21212 0.00000 0.00000 -0.00000 -0.00000 -1.21213 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0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -3.05836 0.00000 0.00000 0.00007 0.00007 -3.05829 D90 0.08415 0.00000 0.00000 0.00007 0.00007 0.08422 D91 0.08752 0.00000 0.00000 0.00007 0.00007 0.08759 D92 -3.05316 0.00000 0.00000 0.00007 0.00007 -3.05308 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.165804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798305 2.573606 2 9 0 -3.572330 -1.095896 1.759673 3 9 0 -7.055156 -1.116422 -1.391836 4 8 0 -0.881661 0.251762 -1.296562 5 7 0 -2.100866 2.061819 0.695090 6 7 0 1.546230 -1.029830 0.246303 7 7 0 -1.783327 2.763934 -0.428300 8 7 0 -3.431131 3.812778 0.715460 9 7 0 8.647340 1.037878 -1.643445 10 6 0 -1.568005 -0.225718 -0.156627 11 6 0 -0.895568 -1.586819 0.253552 12 6 0 -1.421192 0.808190 0.996138 13 6 0 -3.056805 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941453 15 6 0 0.474557 -1.415528 0.869737 16 6 0 -3.985491 -0.887738 0.477581 17 6 0 -3.549147 -0.280422 -1.777049 18 6 0 2.658456 -1.001095 1.070197 19 6 0 -5.327560 -1.112582 0.206103 20 6 0 -4.888642 -0.493097 -2.102014 21 6 0 -3.084934 2.704290 1.356065 22 6 0 2.416300 -1.385615 2.367694 23 6 0 -5.756775 -0.905736 -1.099523 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611860 3.799152 -0.368165 26 6 0 5.139263 -0.614071 1.258898 27 6 0 4.010798 -0.107231 -0.819291 28 6 0 6.345913 -0.201221 0.711850 29 6 0 5.213335 0.307491 -1.376587 30 6 0 6.392704 0.264631 -0.614117 31 6 0 7.636224 0.691124 -1.182598 32 1 0 -1.540984 -2.026089 1.019291 33 1 0 -0.359508 1.019343 1.139399 34 1 0 -1.841210 0.425667 1.925553 35 1 0 -0.158878 -2.148447 -1.712427 36 1 0 -1.805014 -2.721186 -1.371802 37 1 0 -0.415313 -3.518361 -0.614457 38 1 0 -1.052803 1.212433 -1.364475 39 1 0 -2.850135 0.033500 -2.542593 40 1 0 -6.007878 -1.435806 0.984257 41 1 0 -5.258270 -0.344655 -3.109987 42 1 0 -3.504674 2.338155 2.282317 43 1 0 3.104594 -1.445402 3.197572 44 1 0 -2.617174 4.566065 -1.130073 45 1 0 5.127268 -0.977220 2.280941 46 1 0 3.098120 -0.075070 -1.402067 47 1 0 7.255185 -0.238721 1.301707 48 1 0 5.246817 0.666092 -2.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674961 4.289109 6.324006 0.000000 5 N 5.155358 3.642761 6.245115 2.954563 0.000000 6 N 2.575861 5.338006 8.756416 3.149216 4.802188 7 N 6.021776 4.783936 6.616475 2.806757 1.362278 8 N 7.242200 5.020498 6.470801 4.819633 2.199063 9 N 9.388162 12.862913 15.851583 9.567662 11.047223 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392895 2.404876 3.867849 12 C 3.743289 2.972529 6.414679 2.420161 1.457454 13 C 5.060680 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126607 6.419972 2.829401 5.063887 15 C 1.768499 4.155893 7.867703 3.051563 4.330732 16 C 5.261371 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762168 3.700686 18 C 2.554216 6.269535 10.021435 4.438877 5.672151 19 C 6.561750 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154452 4.703518 21 C 6.040745 3.852515 6.157229 4.231517 1.348350 22 C 1.725421 6.026386 10.193872 5.194644 5.923445 23 C 7.528237 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645592 11.182513 5.224098 6.603767 25 C 7.163260 5.423255 6.704748 4.054563 2.099989 26 C 4.729097 8.739267 12.489299 6.597846 7.739363 27 C 4.998041 8.070461 11.126617 4.928774 6.659622 28 C 6.106560 10.013487 13.596019 7.515100 8.744696 29 C 6.318788 9.433639 12.350856 6.095776 7.801734 30 C 6.798240 10.333819 13.540941 7.306317 8.779786 31 C 8.226541 11.725276 14.803636 8.529970 10.010766 32 H 2.780861 2.353677 6.086635 3.314587 4.138788 33 H 3.351901 3.896307 7.469963 2.606862 2.077617 34 H 3.478418 2.310725 6.369329 3.366453 2.063602 35 H 4.396068 4.981466 6.980437 2.540938 5.224347 36 H 4.792159 3.946025 5.489960 3.113946 5.218879 37 H 3.806422 4.633744 7.103600 3.859608 5.974479 38 H 5.276016 4.629979 6.438366 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339898 3.893337 40 H 6.955276 2.578507 2.616221 5.859021 5.251831 41 H 8.399980 5.207719 2.603165 4.774822 5.498992 42 H 5.943785 3.474254 6.167611 4.903224 2.136897 43 H 2.457794 6.838935 11.153090 6.242422 6.757206 44 H 8.098456 6.428123 7.214906 4.653272 3.141504 45 H 4.459626 8.716010 12.724784 7.100433 7.999788 46 H 4.926662 7.452087 10.206544 3.994572 5.999485 47 H 6.805867 10.871043 14.588057 8.555691 9.653816 48 H 7.141061 9.908670 12.471228 6.240726 8.094058 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263519 0.000000 9 N 7.633631 10.642117 12.615624 0.000000 10 C 3.241513 3.009683 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411315 1.555437 13 C 4.693644 3.474144 4.460141 11.857889 1.542538 14 C 3.050988 5.430213 7.080512 10.145194 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359455 4.739066 12.953576 2.585483 17 C 5.533392 3.768998 4.793831 12.268254 2.560017 18 C 1.384440 6.012518 7.770604 6.883893 4.468700 19 C 6.874406 5.290693 5.302364 14.259843 3.879736 20 C 6.870971 4.801307 5.348183 13.630002 3.857804 21 C 6.051686 2.209456 1.326262 12.223757 3.629636 22 C 2.320325 6.532474 7.996601 7.796692 4.857185 23 C 7.427013 5.450257 5.564814 14.544827 4.347098 24 C 2.462241 6.700531 8.589663 5.409709 5.570158 25 C 6.402058 1.327313 1.358541 11.662785 4.163407 26 C 3.756074 7.885418 9.661469 4.843462 6.866002 27 C 2.839150 6.478298 8.550102 4.846444 5.619271 28 C 4.892881 8.727922 10.568954 3.518430 7.961467 29 C 4.227276 7.475737 9.559837 3.520947 6.910803 30 C 5.089623 8.551522 10.529238 2.596307 7.988907 31 C 6.487794 9.674371 11.654772 1.164033 9.306506 32 H 3.334806 5.009847 6.144700 10.967223 2.150546 33 H 2.937442 2.743818 4.173473 9.426975 2.165716 34 H 4.051309 3.318353 3.932518 11.096045 2.198731 35 H 2.827600 5.330976 7.220699 9.365196 2.846585 36 H 4.087760 5.565716 7.049369 11.111077 2.785710 37 H 3.283496 6.432211 8.037999 10.195578 3.518494 38 H 3.791743 1.953776 4.091988 9.705723 1.947463 39 H 5.313815 3.614358 5.023486 11.576232 2.721008 40 H 7.600917 6.122088 5.853162 15.093022 4.741138 41 H 7.618094 5.378660 5.937737 14.050911 4.728058 42 H 6.403148 3.239100 2.152896 12.836423 4.033928 43 H 3.363212 7.399813 8.747860 7.766863 5.879750 44 H 7.109317 2.106054 2.153128 11.815283 5.000954 45 H 4.119024 8.312193 9.931818 5.643786 7.164718 46 H 2.457041 5.730331 7.888625 5.664870 4.831826 47 H 5.859344 9.680061 11.443588 3.498817 8.942908 48 H 4.855044 7.596710 9.742289 3.503369 7.229674 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853120 4.508256 17 C 3.587687 3.661125 1.400493 3.653428 4.948145 18 C 3.693382 4.463466 5.945568 4.303652 2.231894 19 C 4.457545 4.424165 2.458007 4.874753 5.847799 20 C 4.763356 4.828572 2.447246 4.711093 6.200491 21 C 4.941910 2.548094 3.665134 6.171527 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091760 5.111420 2.804633 5.212382 6.554950 24 C 4.958615 5.569068 7.078227 5.360963 3.596194 25 C 5.686904 3.496408 4.291717 6.627777 6.184760 26 C 6.194848 6.717994 8.379659 6.637356 4.749027 27 C 5.235704 5.800025 7.084960 5.411820 4.131519 28 C 7.387081 7.837579 9.481636 7.716431 5.997690 29 C 6.600338 7.063814 8.354727 6.686962 5.520034 30 C 7.569651 7.996583 9.478823 7.745894 6.328445 31 C 8.946677 9.316511 10.778629 9.055798 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782072 1.089290 2.839062 4.260862 3.141262 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723345 38 H 3.237059 2.423142 2.761002 3.798055 3.772361 39 H 3.776797 3.894180 2.133264 3.661260 4.979684 40 H 5.166473 5.106207 3.433352 5.650705 6.483478 41 H 5.647082 5.736940 3.432412 5.415947 7.060473 42 H 5.131154 2.887204 3.962614 6.447263 5.649761 43 H 4.968757 5.514320 7.241448 5.806995 3.512378 44 H 6.537303 4.480265 5.094928 7.347583 7.024065 45 H 6.384080 6.908020 8.652055 6.940941 4.881734 46 H 4.579957 5.191889 6.236083 4.654944 3.720350 47 H 8.327711 8.744651 10.467195 8.689935 6.895534 48 H 7.060019 7.484234 8.597872 7.017004 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867352 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805969 4.352057 6.840916 4.573871 5.043309 22 C 6.693530 7.347579 1.374771 8.044526 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846104 1.474391 9.299760 9.217413 25 C 4.956721 4.416603 7.272379 5.641803 5.158815 26 C 9.162231 9.209602 2.517896 10.531443 10.576826 27 C 8.138286 7.622340 2.489575 9.448127 8.999683 28 C 10.356837 10.203583 3.790191 11.719912 11.585260 29 C 9.459646 8.791309 3.771810 10.753232 10.159583 30 C 10.498889 10.024465 4.287608 11.829373 11.404243 31 C 11.845389 11.243211 5.719866 13.162126 12.614276 32 H 2.750438 3.859999 4.323020 3.979187 4.826948 33 H 4.150026 4.513187 3.632501 5.486137 5.771247 34 H 2.901654 4.138222 4.797320 4.180593 5.133447 35 H 4.585683 3.871385 4.122716 5.609729 5.026194 36 H 3.396503 3.027136 5.370720 4.181594 3.873803 37 H 4.567153 4.653685 4.315408 5.530936 5.601403 38 H 4.050253 2.937783 4.959917 5.113313 4.262213 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155725 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727551 4.830877 7.113649 4.420539 5.399418 43 H 7.614371 8.389059 2.218597 8.953261 9.637651 44 H 5.848146 4.977509 7.979144 6.432620 5.630219 45 H 9.289913 9.603801 2.749819 10.659583 10.943634 46 H 7.373672 6.661002 2.676362 8.640297 8.028265 47 H 11.289517 11.234504 4.665269 12.660548 12.614379 48 H 9.794295 8.868623 4.638837 11.034988 10.205871 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808638 2.546141 9.845981 0.000000 25 C 2.096542 7.723285 5.706254 7.934616 0.000000 26 C 8.868956 3.039611 11.152168 1.406588 9.066630 27 C 7.936387 3.785969 9.804163 1.406209 7.702139 28 C 9.889281 4.425659 12.257751 2.431607 9.869707 29 C 9.059432 4.970880 11.040471 2.431449 8.627995 30 C 9.982944 5.237012 12.215368 2.813405 9.676544 31 C 11.200039 6.645677 13.488116 4.245678 10.739943 32 H 4.987353 4.229479 4.849480 5.704779 6.083194 33 H 3.211532 3.872679 6.152170 4.639157 3.882419 34 H 2.657685 4.647862 5.124000 6.047188 4.151559 35 H 6.444107 4.884757 5.766839 4.929721 6.572526 36 H 6.206065 5.795436 4.357340 6.425137 6.646284 37 H 7.052036 4.632480 5.965929 5.385462 7.644048 38 H 3.708980 5.719582 5.165675 5.633064 3.180315 39 H 4.731573 7.338947 3.378339 7.478490 4.354888 40 H 5.081558 8.537166 2.164755 10.008284 6.384885 41 H 5.827956 9.486180 2.145993 9.897095 5.629582 42 H 1.080824 6.995119 5.199195 8.199059 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538014 44 H 3.141001 8.543579 6.308616 8.499109 1.081058 45 H 9.047054 2.742929 11.397150 2.166785 9.472360 46 H 7.318626 4.048889 8.898916 2.148982 6.977279 47 H 10.750923 5.085912 13.248469 3.414307 10.791269 48 H 9.363630 5.911742 11.191065 3.414182 8.700673 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155053 8.101098 7.537018 8.417768 33 H 5.737491 4.919879 6.829000 6.155769 7.016892 34 H 7.088899 6.485688 8.300304 7.790038 8.618189 35 H 6.265252 4.727627 7.209793 5.916510 7.067705 36 H 7.719034 6.400132 8.782336 7.643960 8.757383 37 H 6.541993 5.591800 7.647005 6.848333 7.788461 38 H 6.968492 5.261064 7.813484 6.331157 7.543006 39 H 8.871367 7.075449 9.757755 8.151944 9.444708 40 H 11.180762 10.266049 12.418315 11.598633 12.618269 41 H 11.281331 9.550878 12.218186 10.634118 11.930875 42 H 9.191337 8.490124 10.293146 9.670308 10.518884 43 H 2.930776 4.329792 4.270006 5.333137 5.316470 44 H 9.628256 8.115805 10.317782 8.917011 9.997322 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268787 0.000000 34 H 9.977616 2.631076 1.779306 0.000000 35 H 8.313092 3.063898 4.267091 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103285 2.482567 4.865170 4.903080 1.774249 38 H 8.706551 4.050764 2.605250 3.473453 3.495096 39 H 10.594611 4.317731 4.553260 4.597397 3.562714 40 H 13.977861 4.505864 6.160837 4.659640 6.480028 41 H 13.078824 5.804857 6.626887 6.134033 5.586648 42 H 11.782952 4.949539 3.596887 2.559688 6.876186 43 H 6.654796 5.163671 4.723457 5.438741 5.937391 44 H 10.961300 7.016727 4.777740 5.204024 7.174053 45 H 4.590679 6.867130 5.949294 7.117168 6.727712 46 H 4.607560 5.584866 4.428541 5.976686 3.873403 47 H 2.679847 8.980369 7.719626 9.141936 8.228025 48 H 2.681615 8.062945 6.639305 8.306932 6.133140 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170381 4.718239 2.451173 0.000000 40 H 4.986711 6.178163 6.089539 4.956700 0.000000 41 H 4.538079 6.305101 4.812202 2.502808 4.302947 42 H 6.468258 7.227325 4.536299 5.386985 4.711026 43 H 6.827229 5.587349 6.720142 8.402109 9.377420 44 H 7.336352 8.394760 3.707971 4.753277 7.210390 45 H 8.027483 6.749885 7.501794 9.376939 11.219767 46 H 5.571675 4.982047 4.346175 6.057584 9.511327 47 H 9.767164 8.559455 8.845171 10.815278 13.320760 48 H 7.890398 7.263346 6.407436 8.122883 11.938878 41 42 43 44 45 41 H 0.000000 42 H 6.272918 0.000000 43 H 10.532542 7.670425 0.000000 44 H 5.916977 4.170808 9.359748 0.000000 45 H 11.718432 9.246737 2.269498 10.116294 0.000000 46 H 8.533400 7.936953 4.799430 7.367408 4.300681 47 H 13.268791 11.107496 4.719936 11.245577 2.456076 48 H 10.577479 10.065038 6.354226 8.869268 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065023784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2799 2547. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2588 208. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001121 -0.000000800 2 9 0.000000154 -0.000001108 -0.000000235 3 9 0.000000009 0.000000010 -0.000000134 4 8 -0.000000166 0.000000404 0.000000122 5 7 -0.000000362 -0.000000327 0.000000992 6 7 -0.000000131 -0.000000190 -0.000000277 7 7 -0.000000160 0.000000263 0.000001170 8 7 -0.000000353 -0.000000742 0.000001923 9 7 -0.000000318 0.000001475 0.000000127 10 6 0.000000095 -0.000000202 0.000000157 11 6 0.000000172 -0.000000137 -0.000000622 12 6 0.000000038 -0.000000738 0.000000334 13 6 0.000000113 -0.000000058 0.000000068 14 6 0.000000198 0.000000310 -0.000001071 15 6 0.000000296 -0.000000229 -0.000000880 16 6 -0.000000035 -0.000000619 -0.000000073 17 6 -0.000000132 0.000000551 -0.000000046 18 6 0.000000275 -0.000000062 -0.000000536 19 6 -0.000000092 -0.000000537 -0.000000471 20 6 -0.000000294 0.000000459 0.000000085 21 6 -0.000000185 -0.000000725 0.000001574 22 6 0.000000201 -0.000000956 -0.000000698 23 6 0.000000292 -0.000000046 0.000000256 24 6 0.000000152 0.000000095 -0.000000315 25 6 -0.000000227 -0.000000355 0.000002006 26 6 0.000000159 -0.000000060 -0.000000626 27 6 -0.000000107 0.000000710 -0.000000215 28 6 -0.000000178 0.000000241 -0.000000432 29 6 0.000000048 0.000001052 -0.000000004 30 6 -0.000000005 0.000000857 -0.000000134 31 6 -0.000000002 0.000001246 -0.000000111 32 1 0.000000279 -0.000000627 -0.000000757 33 1 -0.000000030 -0.000000499 0.000000528 34 1 -0.000000027 -0.000001057 0.000000381 35 1 0.000000087 0.000000769 -0.000000901 36 1 0.000000139 0.000000436 -0.000001125 37 1 0.000000268 0.000000221 -0.000001549 38 1 -0.000000172 0.000000652 0.000000648 39 1 -0.000000039 0.000000930 0.000000157 40 1 0.000000274 -0.000000963 -0.000000320 41 1 -0.000000121 0.000000940 0.000000150 42 1 -0.000000156 -0.000001320 0.000001341 43 1 0.000000360 -0.000001168 -0.000000753 44 1 -0.000000498 0.000000274 0.000002261 45 1 0.000000179 -0.000000564 -0.000000613 46 1 -0.000000106 0.000000893 -0.000000187 47 1 0.000000079 0.000000073 -0.000000417 48 1 -0.000000204 0.000001549 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000062 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= 3.50D-11 DEPred=-1.17D-11 R=-3.00D+00 Trust test=-3.00D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00241 0.00317 0.00481 0.00594 Eigenvalues --- 0.00679 0.00955 0.01232 0.01381 0.01461 Eigenvalues --- 0.01747 0.01829 0.01911 0.01995 0.02018 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02130 Eigenvalues --- 0.02135 0.02146 0.02162 0.02171 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02375 Eigenvalues --- 0.02445 0.02517 0.02822 0.02995 0.03804 Eigenvalues --- 0.04754 0.04876 0.05183 0.05524 0.05603 Eigenvalues --- 0.05622 0.05814 0.05934 0.06432 0.07147 Eigenvalues --- 0.07922 0.08131 0.08259 0.09409 0.12444 Eigenvalues --- 0.14564 0.15062 0.15285 0.15978 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16005 0.16009 Eigenvalues --- 0.16032 0.16095 0.16107 0.16300 0.17300 Eigenvalues --- 0.18055 0.18648 0.19873 0.20713 0.21952 Eigenvalues --- 0.22417 0.22682 0.22997 0.23906 0.24065 Eigenvalues --- 0.24206 0.24396 0.24729 0.24973 0.25001 Eigenvalues --- 0.25188 0.25534 0.25767 0.25922 0.26480 Eigenvalues --- 0.26827 0.27545 0.28366 0.29133 0.30669 Eigenvalues --- 0.31477 0.31772 0.32703 0.34231 0.34428 Eigenvalues --- 0.34542 0.34648 0.34677 0.34827 0.35146 Eigenvalues --- 0.35229 0.35427 0.35446 0.35511 0.35536 Eigenvalues --- 0.35622 0.35693 0.35705 0.35949 0.36097 Eigenvalues --- 0.36137 0.40703 0.41160 0.41243 0.41896 Eigenvalues --- 0.42635 0.42864 0.43927 0.44148 0.45359 Eigenvalues --- 0.45556 0.46141 0.46577 0.46918 0.47138 Eigenvalues --- 0.47170 0.47941 0.48618 0.49391 0.50663 Eigenvalues --- 0.51518 0.53108 0.53481 0.54755 0.59390 Eigenvalues --- 0.62462 0.63789 1.25463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-4.42511850D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39876 0.60124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 0.00000 -0.00000 2.62455 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 0.00000 2.70661 A1 1.55613 0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.798516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798320 2.573597 2 9 0 -3.572328 -1.095906 1.759671 3 9 0 -7.055161 -1.116410 -1.391830 4 8 0 -0.881664 0.251763 -1.296565 5 7 0 -2.100863 2.061815 0.695094 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783323 2.763934 -0.428294 8 7 0 -3.431124 3.812778 0.715472 9 7 0 8.647340 1.037879 -1.643442 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253544 12 6 0 -1.421190 0.808184 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941466 15 6 0 0.474557 -1.415534 0.869730 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280413 -1.777047 18 6 0 2.658456 -1.001098 1.070194 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888648 -0.493085 -2.102010 21 6 0 -3.084928 2.704288 1.356073 22 6 0 2.416299 -1.385627 2.367689 23 6 0 -5.756778 -0.905728 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799153 -0.368154 26 6 0 5.139254 -0.614026 1.258913 27 6 0 4.010806 -0.107272 -0.819306 28 6 0 6.345903 -0.201176 0.711867 29 6 0 5.213344 0.307450 -1.376600 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691126 -1.182596 32 1 0 -1.540983 -2.026096 1.019281 33 1 0 -0.359506 1.019336 1.139400 34 1 0 -1.841209 0.425660 1.925553 35 1 0 -0.158878 -2.148443 -1.712438 36 1 0 -1.805014 -2.721182 -1.371815 37 1 0 -0.415315 -3.518361 -0.614473 38 1 0 -1.052802 1.212435 -1.364473 39 1 0 -2.850140 0.033511 -2.542591 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258278 -0.344636 -3.109981 42 1 0 -3.504669 2.338151 2.282324 43 1 0 3.104593 -1.445422 3.197566 44 1 0 -2.617166 4.566070 -1.130059 45 1 0 5.127252 -0.977136 2.280970 46 1 0 3.098135 -0.075144 -1.402094 47 1 0 7.255169 -0.238641 1.301737 48 1 0 5.246832 0.666017 -2.399654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802185 7 N 6.021777 4.783941 6.616475 2.806757 1.362279 8 N 7.242201 5.020505 6.470801 4.819633 2.199063 9 N 9.388163 12.862912 15.851587 9.567665 11.047220 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762167 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672147 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163261 5.423261 6.704749 4.054563 2.099989 26 C 4.729097 8.739257 12.489298 6.597841 7.739335 27 C 4.998042 8.070467 11.126624 4.928787 6.659644 28 C 6.106560 10.013478 13.596018 7.515097 8.744671 29 C 6.318789 9.433644 12.350863 6.095787 7.801753 30 C 6.798241 10.333818 13.540945 7.306321 8.779783 31 C 8.226542 11.725275 14.803640 8.529974 10.010764 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946027 5.489966 3.113943 5.218880 37 H 3.806421 4.633744 7.103605 3.859608 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774822 5.498988 42 H 5.943787 3.474261 6.167609 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242427 6.757207 44 H 8.098457 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715994 12.724780 7.100424 7.999742 46 H 4.926663 7.452099 10.206554 3.994597 5.999531 47 H 6.805867 10.871030 14.588054 8.555683 9.653779 48 H 7.141062 9.908680 12.471238 6.240743 8.094094 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642114 12.615619 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259845 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051683 2.209456 1.326262 12.223753 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662780 4.163408 26 C 3.756076 7.885388 9.661433 4.843463 6.865994 27 C 2.839149 6.478321 8.550126 4.846444 5.619281 28 C 4.892882 8.727896 10.568921 3.518430 7.961460 29 C 4.227275 7.475757 9.559859 3.520946 6.910811 30 C 5.089623 8.551518 10.529232 2.596307 7.988908 31 C 6.487794 9.674367 11.654766 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426974 2.165717 34 H 4.051307 3.318353 3.932517 11.096045 2.198730 35 H 2.827602 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049371 11.111077 2.785710 37 H 3.283499 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091988 9.705723 1.947463 39 H 5.313819 3.614355 5.023482 11.576238 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618098 5.378658 5.937733 14.050918 4.728058 42 H 6.403146 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399814 8.747860 7.766865 5.879751 44 H 7.109313 2.106054 2.153127 11.815278 5.000955 45 H 4.119027 8.312145 9.931760 5.643786 7.164705 46 H 2.457038 5.730382 7.888678 5.664870 4.831845 47 H 5.859345 9.680021 11.443538 3.498817 8.942898 48 H 4.855042 7.596749 9.742332 3.503369 7.229687 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717973 8.379653 6.637370 4.749029 27 C 5.235703 5.800042 7.084968 5.411809 4.131518 28 C 7.387082 7.837561 9.481632 7.716443 5.997691 29 C 6.600337 7.063828 8.354735 6.686952 5.520033 30 C 7.569652 7.996581 9.478825 7.745895 6.328445 31 C 8.946677 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907985 8.652046 6.940966 4.881738 46 H 4.579953 5.191925 6.236098 4.654918 3.720347 47 H 8.327714 8.744624 10.467188 8.689953 6.895535 48 H 7.060016 7.484260 8.597884 7.016986 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272374 5.641807 5.158814 26 C 9.162224 9.209601 2.517896 10.531438 10.576825 27 C 8.138293 7.622350 2.489575 9.448133 8.999692 28 C 10.356832 10.203582 3.790191 11.719908 11.585260 29 C 9.459652 8.791318 3.771811 10.753238 10.159592 30 C 10.498890 10.024469 4.287608 11.829374 11.404248 31 C 11.845390 11.243216 5.719866 13.162127 12.614282 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122719 5.609733 5.026201 36 H 3.396505 3.027140 5.370723 4.181598 3.873808 37 H 4.567155 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630219 45 H 9.289902 9.603797 2.749820 10.659575 10.943631 46 H 7.373686 6.661017 2.676362 8.640309 8.028278 47 H 11.289508 11.234501 4.665268 12.660541 12.614378 48 H 9.794306 8.868636 4.638838 11.034999 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706256 7.934609 0.000000 26 C 8.868924 3.039611 11.152166 1.406588 9.066596 27 C 7.936409 3.785971 9.804170 1.406209 7.702164 28 C 9.889252 4.425659 12.257749 2.431607 9.869675 29 C 9.059451 4.970882 11.040478 2.431449 8.628017 30 C 9.982939 5.237013 12.215371 2.813405 9.676539 31 C 11.200035 6.645679 13.488120 4.245679 10.739938 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872678 6.152168 4.639153 3.882418 34 H 2.657685 4.647862 5.123995 6.047185 4.151559 35 H 6.444108 4.884758 5.766844 4.929724 6.572525 36 H 6.206067 5.795437 4.357345 6.425140 6.646284 37 H 7.052039 4.632481 5.965933 5.385466 7.644048 38 H 3.708980 5.719582 5.165676 5.633063 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354884 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995117 5.199193 8.199054 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538015 44 H 3.141000 8.543577 6.308619 8.499102 1.081058 45 H 9.047001 2.742927 11.397145 2.166785 9.472305 46 H 7.318674 4.048892 8.898927 2.148982 6.977333 47 H 10.750879 5.085911 13.248464 3.414307 10.791221 48 H 9.363668 5.911744 11.191076 3.414182 8.700717 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101100 7.537016 8.417767 33 H 5.737466 4.919899 6.828979 6.155786 7.016889 34 H 7.088880 6.485703 8.300287 7.790052 8.618188 35 H 6.265267 4.727614 7.209805 5.916500 7.067707 36 H 7.719048 6.400122 8.782347 7.643951 8.757384 37 H 6.542016 5.591782 7.647024 6.848318 7.788463 38 H 6.968477 5.261080 7.813471 6.331171 7.543005 39 H 8.871367 7.075459 9.757756 8.151954 9.444713 40 H 11.180755 10.266054 12.418309 11.598638 12.618269 41 H 11.281333 9.550888 12.218188 10.634128 11.930882 42 H 9.191306 8.490145 10.293118 9.670327 10.518880 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628220 8.115831 10.317749 8.917035 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562720 40 H 13.977862 4.505864 6.160836 4.659637 6.480032 41 H 13.078831 5.804859 6.626886 6.134029 5.586656 42 H 11.782948 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163669 4.723459 5.438743 5.937392 44 H 10.961295 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949252 7.117135 6.727737 46 H 4.607560 5.584862 4.428584 5.976718 3.873373 47 H 2.679847 8.980371 7.719595 9.141911 8.228043 48 H 2.681615 8.062941 6.639335 8.306956 6.133120 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711029 43 H 6.827229 5.587349 6.720144 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753274 7.210395 45 H 8.027506 6.749923 7.501769 9.376937 11.219757 46 H 5.571652 4.982010 4.346211 6.057600 9.511337 47 H 9.767181 8.559483 8.845150 10.815276 13.320751 48 H 7.890381 7.263319 6.407462 8.122897 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359749 0.000000 45 H 11.718431 9.246685 2.269491 10.116238 0.000000 46 H 8.533413 7.936998 4.799435 7.367465 4.300682 47 H 13.268792 11.107453 4.719933 11.245527 2.456075 48 H 10.577491 10.065074 6.354230 8.869316 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063019959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000001088 -0.000000813 2 9 0.000000178 -0.000001124 -0.000000243 3 9 -0.000000000 -0.000000010 -0.000000100 4 8 -0.000000099 0.000000516 0.000000203 5 7 -0.000000157 -0.000000546 0.000001125 6 7 0.000000142 0.000000035 -0.000000516 7 7 -0.000000261 -0.000000012 0.000001412 8 7 -0.000000288 -0.000000635 0.000001906 9 7 -0.000000169 0.000001518 0.000000061 10 6 -0.000000006 -0.000000063 0.000000019 11 6 0.000000132 -0.000000187 -0.000000632 12 6 -0.000000031 -0.000000554 0.000000484 13 6 -0.000000023 -0.000000055 -0.000000076 14 6 0.000000163 0.000000349 -0.000001076 15 6 0.000000125 -0.000000372 -0.000000593 16 6 0.000000163 -0.000000554 -0.000000184 17 6 -0.000000073 0.000000471 0.000000133 18 6 0.000000149 -0.000000261 -0.000000484 19 6 0.000000086 -0.000000587 -0.000000136 20 6 -0.000000009 0.000000524 0.000000070 21 6 -0.000000141 -0.000000898 0.000001378 22 6 0.000000236 -0.000000850 -0.000000748 23 6 0.000000000 -0.000000006 -0.000000142 24 6 0.000000007 0.000000126 -0.000000474 25 6 -0.000000444 0.000000009 0.000001916 26 6 0.000000112 -0.000000125 -0.000000477 27 6 -0.000000016 0.000000739 -0.000000215 28 6 0.000000081 0.000000241 -0.000000371 29 6 -0.000000151 0.000001077 -0.000000069 30 6 -0.000000080 0.000000850 -0.000000186 31 6 -0.000000124 0.000001214 -0.000000033 32 1 0.000000228 -0.000000603 -0.000000795 33 1 -0.000000049 -0.000000553 0.000000521 34 1 0.000000058 -0.000001033 0.000000324 35 1 0.000000100 0.000000759 -0.000000924 36 1 0.000000170 0.000000457 -0.000001092 37 1 0.000000278 0.000000233 -0.000001524 38 1 -0.000000181 0.000000496 0.000000643 39 1 -0.000000159 0.000000883 0.000000221 40 1 0.000000154 -0.000000991 -0.000000284 41 1 -0.000000143 0.000000929 0.000000165 42 1 -0.000000099 -0.000001347 0.000001278 43 1 0.000000277 -0.000001169 -0.000000779 44 1 -0.000000469 0.000000266 0.000002241 45 1 0.000000197 -0.000000584 -0.000000648 46 1 -0.000000060 0.000000911 -0.000000138 47 1 0.000000083 0.000000051 -0.000000431 48 1 -0.000000189 0.000001553 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000014 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= -1.50D-11 DEPred=-1.80D-11 R= 8.34D-01 Trust test= 8.34D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00241 0.00305 0.00476 0.00614 Eigenvalues --- 0.00668 0.00957 0.01242 0.01382 0.01460 Eigenvalues --- 0.01747 0.01844 0.01911 0.01995 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02135 0.02146 0.02162 0.02171 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02248 0.02382 Eigenvalues --- 0.02445 0.02511 0.02826 0.02998 0.03803 Eigenvalues --- 0.04753 0.04885 0.05182 0.05524 0.05601 Eigenvalues --- 0.05622 0.05821 0.05963 0.06430 0.07162 Eigenvalues --- 0.07923 0.08127 0.08258 0.09419 0.12474 Eigenvalues --- 0.14560 0.15166 0.15298 0.15980 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16028 0.16100 0.16107 0.16309 0.17302 Eigenvalues --- 0.18035 0.18690 0.19939 0.20964 0.21953 Eigenvalues --- 0.22415 0.22686 0.23025 0.23942 0.24076 Eigenvalues --- 0.24209 0.24398 0.24751 0.24982 0.25001 Eigenvalues --- 0.25187 0.25543 0.25764 0.25919 0.26472 Eigenvalues --- 0.26817 0.27547 0.28368 0.29155 0.30678 Eigenvalues --- 0.31489 0.31778 0.32870 0.34208 0.34431 Eigenvalues --- 0.34541 0.34646 0.34678 0.34833 0.35145 Eigenvalues --- 0.35235 0.35427 0.35452 0.35520 0.35542 Eigenvalues --- 0.35624 0.35672 0.35697 0.35954 0.36106 Eigenvalues --- 0.36140 0.40762 0.41169 0.41222 0.41898 Eigenvalues --- 0.42575 0.42817 0.43879 0.44267 0.45351 Eigenvalues --- 0.45547 0.46129 0.46521 0.46929 0.47138 Eigenvalues --- 0.47267 0.47932 0.48618 0.49349 0.50730 Eigenvalues --- 0.51507 0.53111 0.53540 0.54730 0.59353 Eigenvalues --- 0.62469 0.63844 1.25495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.30991135D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80926 0.19074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 -0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-9.075141D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798319 2.573599 2 9 0 -3.572328 -1.095904 1.759672 3 9 0 -7.055160 -1.116411 -1.391830 4 8 0 -0.881663 0.251762 -1.296565 5 7 0 -2.100863 2.061816 0.695093 6 7 0 1.546229 -1.029832 0.246299 7 7 0 -1.783323 2.763933 -0.428296 8 7 0 -3.431124 3.812778 0.715468 9 7 0 8.647339 1.037881 -1.643442 10 6 0 -1.568006 -0.225721 -0.156629 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421190 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941463 15 6 0 0.474557 -1.415533 0.869731 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549151 -0.280415 -1.777047 18 6 0 2.658456 -1.001098 1.070195 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888647 -0.493087 -2.102010 21 6 0 -3.084928 2.704289 1.356070 22 6 0 2.416299 -1.385626 2.367689 23 6 0 -5.756778 -0.905729 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611853 3.799153 -0.368158 26 6 0 5.139255 -0.614035 1.258910 27 6 0 4.010804 -0.107264 -0.819302 28 6 0 6.345905 -0.201184 0.711864 29 6 0 5.213342 0.307459 -1.376597 30 6 0 6.392704 0.264633 -0.614115 31 6 0 7.636224 0.691127 -1.182596 32 1 0 -1.540983 -2.026096 1.019283 33 1 0 -0.359506 1.019337 1.139399 34 1 0 -1.841209 0.425661 1.925552 35 1 0 -0.158878 -2.148445 -1.712436 36 1 0 -1.805014 -2.721183 -1.371813 37 1 0 -0.415315 -3.518362 -0.614471 38 1 0 -1.052802 1.212434 -1.364474 39 1 0 -2.850140 0.033509 -2.542591 40 1 0 -6.007877 -1.435807 0.984260 41 1 0 -5.258277 -0.344639 -3.109981 42 1 0 -3.504669 2.338152 2.282322 43 1 0 3.104593 -1.445420 3.197567 44 1 0 -2.617166 4.566069 -1.130063 45 1 0 5.127255 -0.977153 2.280964 46 1 0 3.098132 -0.075129 -1.402088 47 1 0 7.255172 -0.238656 1.301732 48 1 0 5.246829 0.666033 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149218 4.802185 7 N 6.021777 4.783941 6.616476 2.806757 1.362279 8 N 7.242202 5.020504 6.470801 4.819633 2.199063 9 N 9.388163 12.862912 15.851586 9.567664 11.047219 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261370 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762167 3.700684 18 C 2.554216 6.269532 10.021437 4.438879 5.672147 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040747 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194647 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182515 5.224100 6.603762 25 C 7.163261 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739259 12.489299 6.597842 7.739340 27 C 4.998041 8.070466 11.126623 4.928785 6.659638 28 C 6.106560 10.013480 13.596019 7.515097 8.744675 29 C 6.318788 9.433642 12.350862 6.095785 7.801747 30 C 6.798241 10.333818 13.540944 7.306320 8.779781 31 C 8.226542 11.725275 14.803640 8.529973 10.010762 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792158 3.946027 5.489966 3.113943 5.218880 37 H 3.806421 4.633745 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955274 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498989 42 H 5.943788 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838932 11.153089 6.242426 6.757207 44 H 8.098457 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715997 12.724781 7.100426 7.999751 46 H 4.926663 7.452097 10.206553 3.994591 5.999520 47 H 6.805867 10.871032 14.588055 8.555685 9.653785 48 H 7.141062 9.908678 12.471236 6.240739 8.094085 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642112 12.615617 0.000000 10 C 3.241513 3.009683 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460143 11.857891 1.542538 14 C 3.050990 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259845 3.879736 20 C 6.870974 4.801306 5.348181 13.630007 3.857804 21 C 6.051683 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544830 4.347098 24 C 2.462241 6.700525 8.589656 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662778 4.163408 26 C 3.756075 7.885393 9.661439 4.843463 6.865995 27 C 2.839149 6.478315 8.550119 4.846444 5.619279 28 C 4.892882 8.727899 10.568926 3.518430 7.961461 29 C 4.227275 7.475751 9.559853 3.520946 6.910809 30 C 5.089623 8.551516 10.529231 2.596307 7.988907 31 C 6.487794 9.674366 11.654764 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426973 2.165717 34 H 4.051307 3.318353 3.932517 11.096043 2.198730 35 H 2.827602 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565716 7.049371 11.111078 2.785710 37 H 3.283499 6.432211 8.038001 10.195579 3.518495 38 H 3.791742 1.953776 4.091988 9.705722 1.947463 39 H 5.313818 3.614355 5.023482 11.576237 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618098 5.378659 5.937733 14.050917 4.728058 42 H 6.403146 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399814 8.747860 7.766865 5.879751 44 H 7.109313 2.106054 2.153127 11.815276 5.000955 45 H 4.119027 8.312154 9.931770 5.643786 7.164707 46 H 2.457039 5.730370 7.888665 5.664870 4.831841 47 H 5.859345 9.680027 11.443546 3.498818 8.942899 48 H 4.855042 7.596739 9.742321 3.503369 7.229684 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569064 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717976 8.379654 6.637368 4.749028 27 C 5.235703 5.800037 7.084966 5.411812 4.131519 28 C 7.387082 7.837564 9.481633 7.716441 5.997690 29 C 6.600337 7.063824 8.354733 6.686954 5.520034 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433352 5.650708 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907992 8.652047 6.940961 4.881737 46 H 4.579954 5.191917 6.236095 4.654924 3.720348 47 H 8.327713 8.744628 10.467189 8.689950 6.895535 48 H 7.060017 7.484253 8.597881 7.016990 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840912 4.573874 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272374 5.641807 5.158814 26 C 9.162226 9.209601 2.517896 10.531439 10.576826 27 C 8.138291 7.622348 2.489575 9.448132 8.999691 28 C 10.356833 10.203583 3.790191 11.719908 11.585260 29 C 9.459651 8.791316 3.771811 10.753237 10.159590 30 C 10.498889 10.024469 4.287608 11.829374 11.404247 31 C 11.845390 11.243215 5.719866 13.162127 12.614281 32 H 2.750438 3.860000 4.323019 3.979189 4.826949 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609733 5.026200 36 H 3.396506 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315412 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155725 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420540 5.399415 43 H 7.614369 8.389061 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979139 6.432624 5.630219 45 H 9.289904 9.603798 2.749820 10.659576 10.943632 46 H 7.373683 6.661014 2.676362 8.640307 8.028276 47 H 11.289510 11.234502 4.665268 12.660542 12.614378 48 H 9.794303 8.868633 4.638838 11.034996 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706256 7.934609 0.000000 26 C 8.868929 3.039611 11.152166 1.406588 9.066601 27 C 7.936403 3.785970 9.804169 1.406209 7.702157 28 C 9.889256 4.425659 12.257750 2.431607 9.869680 29 C 9.059445 4.970882 11.040477 2.431449 8.628010 30 C 9.982938 5.237013 12.215370 2.813405 9.676537 31 C 11.200033 6.645678 13.488119 4.245679 10.739936 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211532 3.872679 6.152168 4.639152 3.882418 34 H 2.657685 4.647862 5.123996 6.047185 4.151559 35 H 6.444107 4.884758 5.766844 4.929724 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632481 5.965933 5.385466 7.644048 38 H 3.708980 5.719582 5.165676 5.633062 3.180315 39 H 4.731570 7.338950 3.378339 7.478493 4.354884 40 H 5.081561 8.537163 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995118 5.199193 8.199054 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538015 44 H 3.141000 8.543577 6.308618 8.499102 1.081058 45 H 9.047010 2.742928 11.397146 2.166785 9.472315 46 H 7.318663 4.048891 8.898925 2.148982 6.977320 47 H 10.750886 5.085911 13.248465 3.414307 10.791229 48 H 9.363658 5.911744 11.191074 3.414182 8.700706 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737470 4.919893 6.828982 6.155781 7.016888 34 H 7.088883 6.485699 8.300290 7.790048 8.618188 35 H 6.265264 4.727617 7.209803 5.916502 7.067707 36 H 7.719046 6.400124 8.782345 7.643953 8.757385 37 H 6.542012 5.591787 7.647021 6.848322 7.788464 38 H 6.968479 5.261076 7.813473 6.331167 7.543004 39 H 8.871367 7.075457 9.757756 8.151952 9.444712 40 H 11.180756 10.266053 12.418310 11.598637 12.618269 41 H 11.281333 9.550886 12.218188 10.634127 11.930881 42 H 9.191311 8.490139 10.293122 9.670321 10.518879 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628226 8.115824 10.317753 8.917028 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903082 1.774250 38 H 8.706550 4.050764 2.605249 3.473452 3.495094 39 H 10.594615 4.317732 4.553259 4.597394 3.562719 40 H 13.977862 4.505864 6.160836 4.659637 6.480032 41 H 13.078830 5.804859 6.626886 6.134029 5.586655 42 H 11.782947 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438743 5.937392 44 H 10.961293 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949260 7.117141 6.727732 46 H 4.607560 5.584863 4.428574 5.976710 3.873379 47 H 2.679847 8.980371 7.719600 9.141915 8.228040 48 H 2.681615 8.062942 6.639327 8.306950 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178166 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587349 6.720144 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753274 7.210395 45 H 8.027502 6.749916 7.501774 9.376937 11.219759 46 H 5.571657 4.982018 4.346203 6.057597 9.511335 47 H 9.767178 8.559478 8.845153 10.815277 13.320752 48 H 7.890385 7.263325 6.407455 8.122895 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916975 4.170808 9.359749 0.000000 45 H 11.718432 9.246694 2.269492 10.116248 0.000000 46 H 8.533411 7.936988 4.799434 7.367451 4.300682 47 H 13.268792 11.107460 4.719934 11.245535 2.456075 48 H 10.577489 10.065065 6.354229 8.869303 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063306283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000001077 -0.000000830 2 9 0.000000169 -0.000001130 -0.000000233 3 9 -0.000000138 -0.000000033 -0.000000119 4 8 -0.000000123 0.000000570 0.000000234 5 7 -0.000000277 -0.000000517 0.000001229 6 7 0.000000169 0.000000079 -0.000000603 7 7 -0.000000223 -0.000000212 0.000001547 8 7 -0.000000294 -0.000000632 0.000001910 9 7 -0.000000079 0.000001546 0.000000018 10 6 -0.000000111 -0.000000062 0.000000007 11 6 0.000000096 -0.000000170 -0.000000662 12 6 -0.000000078 -0.000000443 0.000000458 13 6 -0.000000154 -0.000000063 -0.000000256 14 6 0.000000146 0.000000344 -0.000001093 15 6 0.000000047 -0.000000412 -0.000000528 16 6 0.000000454 -0.000000475 -0.000000280 17 6 0.000000002 0.000000446 0.000000331 18 6 0.000000180 -0.000000300 -0.000000322 19 6 0.000000042 -0.000000633 0.000000012 20 6 0.000000166 0.000000572 0.000000038 21 6 0.000000075 -0.000001043 0.000001253 22 6 0.000000202 -0.000000857 -0.000000754 23 6 0.000000010 0.000000027 -0.000000283 24 6 -0.000000071 0.000000157 -0.000000602 25 6 -0.000000552 0.000000181 0.000001905 26 6 0.000000188 -0.000000101 -0.000000423 27 6 0.000000114 0.000000761 -0.000000297 28 6 0.000000171 0.000000370 -0.000000606 29 6 0.000000032 0.000001033 0.000000070 30 6 -0.000000027 0.000000898 -0.000000303 31 6 -0.000000567 0.000001058 0.000000185 32 1 0.000000246 -0.000000605 -0.000000792 33 1 -0.000000052 -0.000000563 0.000000525 34 1 0.000000078 -0.000001024 0.000000296 35 1 0.000000095 0.000000755 -0.000000915 36 1 0.000000196 0.000000462 -0.000001081 37 1 0.000000283 0.000000225 -0.000001523 38 1 -0.000000153 0.000000444 0.000000624 39 1 -0.000000226 0.000000861 0.000000269 40 1 0.000000107 -0.000001012 -0.000000244 41 1 -0.000000167 0.000000924 0.000000177 42 1 -0.000000094 -0.000001323 0.000001246 43 1 0.000000257 -0.000001170 -0.000000810 44 1 -0.000000461 0.000000276 0.000002225 45 1 0.000000186 -0.000000574 -0.000000606 46 1 -0.000000057 0.000000882 -0.000000130 47 1 0.000000027 0.000000063 -0.000000417 48 1 -0.000000208 0.000001497 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000066 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 Trust test= 0.00D+00 RLast= 1.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00241 0.00318 0.00484 0.00576 Eigenvalues --- 0.00689 0.00955 0.01231 0.01381 0.01460 Eigenvalues --- 0.01746 0.01833 0.01910 0.01995 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02135 0.02146 0.02162 0.02172 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02376 Eigenvalues --- 0.02445 0.02517 0.02826 0.02984 0.03803 Eigenvalues --- 0.04749 0.04882 0.05186 0.05524 0.05602 Eigenvalues --- 0.05621 0.05813 0.05926 0.06433 0.07149 Eigenvalues --- 0.07845 0.08132 0.08259 0.09408 0.12403 Eigenvalues --- 0.14534 0.15024 0.15278 0.15979 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16026 0.16092 0.16104 0.16325 0.17306 Eigenvalues --- 0.18043 0.18622 0.19805 0.20684 0.21951 Eigenvalues --- 0.22412 0.22678 0.22989 0.23922 0.24045 Eigenvalues --- 0.24213 0.24397 0.24763 0.24972 0.25010 Eigenvalues --- 0.25205 0.25497 0.25762 0.25921 0.26470 Eigenvalues --- 0.26833 0.27562 0.28331 0.29128 0.30677 Eigenvalues --- 0.31486 0.31772 0.32710 0.34001 0.34430 Eigenvalues --- 0.34542 0.34650 0.34677 0.34821 0.35145 Eigenvalues --- 0.35233 0.35413 0.35445 0.35517 0.35545 Eigenvalues --- 0.35628 0.35675 0.35709 0.35947 0.36098 Eigenvalues --- 0.36120 0.40584 0.41176 0.41235 0.41867 Eigenvalues --- 0.42534 0.42828 0.43820 0.44270 0.45395 Eigenvalues --- 0.45554 0.46136 0.46503 0.46939 0.47133 Eigenvalues --- 0.47372 0.47969 0.48655 0.49396 0.50766 Eigenvalues --- 0.51513 0.53149 0.53690 0.54719 0.59237 Eigenvalues --- 0.62213 0.63788 1.25328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.46779090D-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= 1.04508770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 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3.13254 D84 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00090 D86 -3.13664 -0.00000 0.00000 -0.00001 -0.00001 -3.13665 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00082 D89 -3.05833 -0.00000 0.00000 -0.00011 -0.00011 -3.05843 D90 0.08419 -0.00000 0.00000 -0.00011 -0.00011 0.08408 D91 0.08755 -0.00000 0.00000 -0.00011 -0.00011 0.08744 D92 -3.05312 -0.00000 0.00000 -0.00011 -0.00011 -3.05323 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D102 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-0.00263 0.00000 0.00000 0.00000 0.00000 -0.00262 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000419 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.062258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798342 2.573579 2 9 0 -3.572325 -1.095918 1.759663 3 9 0 -7.055163 -1.116393 -1.391832 4 8 0 -0.881665 0.251776 -1.296565 5 7 0 -2.100861 2.061809 0.695116 6 7 0 1.546230 -1.029832 0.246289 7 7 0 -1.783328 2.763939 -0.428267 8 7 0 -3.431123 3.812771 0.715518 9 7 0 8.647346 1.037862 -1.643444 10 6 0 -1.568006 -0.225717 -0.156633 11 6 0 -0.895568 -1.586823 0.253528 12 6 0 -1.421187 0.808176 0.996144 13 6 0 -3.056807 -0.467981 -0.479441 14 6 0 -0.814546 -2.554453 -0.941490 15 6 0 0.474557 -1.415541 0.869716 16 6 0 -3.985490 -0.887742 0.477576 17 6 0 -3.549154 -0.280396 -1.777048 18 6 0 2.658454 -1.001102 1.070187 19 6 0 -5.327561 -1.112580 0.206100 20 6 0 -4.888650 -0.493064 -2.102011 21 6 0 -3.084923 2.704275 1.356106 22 6 0 2.416296 -1.385644 2.367677 23 6 0 -5.756780 -0.905714 -1.099522 24 6 0 3.951662 -0.572755 0.506305 25 6 0 -2.611859 3.799157 -0.368113 26 6 0 5.139232 -0.613917 1.258949 27 6 0 4.010828 -0.107379 -0.819345 28 6 0 6.345884 -0.201071 0.711903 29 6 0 5.213367 0.307338 -1.376640 30 6 0 6.392707 0.264625 -0.614118 31 6 0 7.636228 0.691113 -1.182598 32 1 0 -1.540984 -2.026103 1.019261 33 1 0 -0.359502 1.019326 1.139404 34 1 0 -1.841201 0.425642 1.925557 35 1 0 -0.158879 -2.148428 -1.712459 36 1 0 -1.805015 -2.721169 -1.371841 37 1 0 -0.415316 -3.518355 -0.614506 38 1 0 -1.052807 1.212448 -1.364467 39 1 0 -2.850144 0.033535 -2.542590 40 1 0 -6.007877 -1.435812 0.984252 41 1 0 -5.258282 -0.344606 -3.109980 42 1 0 -3.504657 2.338129 2.282356 43 1 0 3.104590 -1.445456 3.197553 44 1 0 -2.617176 4.566080 -1.130011 45 1 0 5.127214 -0.976931 2.281040 46 1 0 3.098172 -0.075330 -1.402162 47 1 0 7.255133 -0.238451 1.301804 48 1 0 5.246872 0.665820 -2.399723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457578 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155355 3.642761 6.245113 2.954565 0.000000 6 N 2.575860 5.338002 8.756420 3.149221 4.802183 7 N 6.021777 4.783936 6.616470 2.806759 1.362278 8 N 7.242195 5.020498 6.470800 4.819637 2.199063 9 N 9.388164 12.862912 15.851590 9.567670 11.047230 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854353 3.110379 6.392896 2.404876 3.867848 12 C 3.743287 2.972529 6.414678 2.420162 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126609 6.419979 2.829400 5.063888 15 C 1.768498 4.155890 7.867704 3.051566 4.330731 16 C 5.261365 1.363008 3.601370 3.752306 3.506993 17 C 6.304469 3.629592 3.624829 2.762167 3.700685 18 C 2.554216 6.269527 10.021436 4.438881 5.672141 19 C 6.561743 2.344075 2.353298 4.887275 4.552743 20 C 7.443155 4.124157 2.363614 4.154451 4.703516 21 C 6.040739 3.852517 6.157230 4.231520 1.348350 22 C 1.725420 6.026376 10.193868 5.194648 5.923437 23 C 7.528233 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645586 11.182516 5.224102 6.603758 25 C 7.163259 5.423254 6.704743 4.054566 2.099989 26 C 4.729097 8.739238 12.489292 6.597824 7.739275 27 C 4.998043 8.070483 11.126635 4.928815 6.659708 28 C 6.106560 10.013462 13.596013 7.515083 8.744622 29 C 6.318790 9.433658 12.350873 6.095811 7.801813 30 C 6.798242 10.333817 13.540947 7.306325 8.779787 31 C 8.226543 11.725274 14.803643 8.529977 10.010771 32 H 2.780858 2.353675 6.086634 3.314587 4.138788 33 H 3.351902 3.896307 7.469962 2.606863 2.077617 34 H 3.478411 2.310726 6.369328 3.366453 2.063601 35 H 4.396068 4.981468 6.980447 2.540939 5.224348 36 H 4.792157 3.946029 5.489969 3.113943 5.218881 37 H 3.806420 4.633744 7.103607 3.859608 5.974480 38 H 5.276020 4.629979 6.438364 0.978157 2.462055 39 H 6.520611 4.506283 4.508743 2.339897 3.893336 40 H 6.955269 2.578508 2.616221 5.859021 5.251830 41 H 8.399978 5.207719 2.603165 4.774821 5.498990 42 H 5.943776 3.474257 6.167616 4.903227 2.136896 43 H 2.457792 6.838925 11.153086 6.242429 6.757205 44 H 8.098456 6.428122 7.214900 4.653274 3.141503 45 H 4.459627 8.715960 12.724769 7.100395 7.999635 46 H 4.926665 7.452132 10.206573 3.994653 5.999657 47 H 6.805867 10.871004 14.588044 8.555660 9.653698 48 H 7.141064 9.908706 12.471255 6.240782 8.094196 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633630 10.642131 12.615634 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504530 4.492448 5.983151 10.077435 1.572582 12 C 3.570171 2.446447 3.625767 10.411317 1.555438 13 C 4.693645 3.474143 4.460143 11.857894 1.542538 14 C 3.050991 5.430214 7.080515 10.145189 2.570353 15 C 1.298428 4.924516 6.527891 8.895484 2.577040 16 C 5.538375 4.359454 4.739067 12.953579 2.585483 17 C 5.533397 3.768995 4.793833 12.268262 2.560016 18 C 1.384441 6.012514 7.770593 6.883894 4.468699 19 C 6.874406 5.290690 5.302364 14.259847 3.879736 20 C 6.870976 4.801303 5.348184 13.630011 3.857804 21 C 6.051679 2.209456 1.326262 12.223762 3.629638 22 C 2.320325 6.532471 7.996591 7.796695 4.857184 23 C 7.427016 5.450253 5.564814 14.544834 4.347098 24 C 2.462242 6.700527 8.589652 5.409709 5.570158 25 C 6.402057 1.327313 1.358541 11.662801 4.163408 26 C 3.756080 7.885331 9.661360 4.843462 6.865975 27 C 2.839144 6.478398 8.550205 4.846443 5.619304 28 C 4.892885 8.727849 10.568860 3.518429 7.961445 29 C 4.227271 7.475830 9.559937 3.520946 6.910831 30 C 5.089623 8.551529 10.529240 2.596306 7.988909 31 C 6.487793 9.674381 11.654778 1.164033 9.306509 32 H 3.334806 5.009847 6.144700 10.967221 2.150545 33 H 2.937434 2.743819 4.173472 9.426977 2.165716 34 H 4.051300 3.318353 3.932517 11.096044 2.198731 35 H 2.827604 5.330979 7.220703 9.365191 2.846586 36 H 4.087763 5.565717 7.049373 11.111072 2.785711 37 H 3.283501 6.432213 8.038002 10.195571 3.518495 38 H 3.791747 1.953780 4.091993 9.705734 1.947463 39 H 5.313821 3.614355 5.023488 11.576243 2.721008 40 H 7.600916 6.122085 5.853162 15.093025 4.741139 41 H 7.618100 5.378656 5.937737 14.050923 4.728058 42 H 6.403139 3.239100 2.152896 12.836424 4.033930 43 H 3.363211 7.399818 8.747856 7.766870 5.879751 44 H 7.109317 2.106054 2.153128 11.815303 5.000955 45 H 4.119036 8.312042 9.931628 5.643784 7.164673 46 H 2.457029 5.730529 7.888827 5.664869 4.831892 47 H 5.859349 9.679941 11.443434 3.498816 8.942873 48 H 4.855036 7.596871 9.742465 3.503369 7.229721 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924850 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853123 4.508255 17 C 3.587688 3.661124 1.400492 3.653433 4.948147 18 C 3.693383 4.463456 5.945567 4.303658 2.231895 19 C 4.457546 4.424164 2.458007 4.874758 5.847798 20 C 4.763358 4.828571 2.447246 4.711100 6.200493 21 C 4.941910 2.548094 3.665137 6.171530 5.466201 22 C 3.934279 4.628199 6.237230 4.770225 2.452577 23 C 5.091761 5.111419 2.804633 5.212388 6.554951 24 C 4.958616 5.569059 7.078228 5.360968 3.596195 25 C 5.686904 3.496408 4.291718 6.627779 6.184761 26 C 6.194856 6.717925 8.379639 6.637401 4.749032 27 C 5.235698 5.800089 7.084986 5.411776 4.131517 28 C 7.387086 7.837522 9.481621 7.716467 5.997693 29 C 6.600332 7.063869 8.354751 6.686923 5.520032 30 C 7.569651 7.996582 9.478826 7.745893 6.328445 31 C 8.946676 9.316512 10.778633 9.055795 7.742062 32 H 1.093560 2.836904 2.640373 2.156713 2.111292 33 H 2.804311 1.091917 3.479683 4.160419 2.587850 34 H 2.782071 1.089290 2.839062 4.260862 3.141257 35 H 2.173296 4.203744 3.569625 1.090481 2.757896 36 H 2.180747 4.267430 2.727676 1.092715 3.453359 37 H 2.171391 4.724917 4.037388 1.093349 2.723346 38 H 3.237059 2.423143 2.761001 3.798055 3.772365 39 H 3.776798 3.894179 2.133263 3.661265 4.979687 40 H 5.166474 5.106207 3.433352 5.650710 6.483477 41 H 5.647084 5.736938 3.432411 5.415954 7.060476 42 H 5.131154 2.887204 3.962619 6.447266 5.649755 43 H 4.968756 5.514319 7.241447 5.806994 3.512378 44 H 6.537304 4.480265 5.094928 7.347585 7.024067 45 H 6.384096 6.907902 8.652022 6.941022 4.881745 46 H 4.579944 5.192019 6.236133 4.654850 3.720343 47 H 8.327720 8.744562 10.467168 8.689991 6.895539 48 H 7.060009 7.484330 8.597911 7.016936 6.147869 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867355 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202422 2.429778 0.000000 21 C 3.805972 4.352060 6.840903 4.573873 5.043310 22 C 6.693523 7.347579 1.374771 8.044520 8.610288 23 C 2.371714 2.392421 8.690966 1.389846 1.388854 24 C 7.943451 7.846108 1.474392 9.299759 9.217418 25 C 4.956720 4.416602 7.272373 5.641800 5.158811 26 C 9.162209 9.209591 2.517897 10.531425 10.576819 27 C 8.138308 7.622365 2.489576 9.448146 8.999705 28 C 10.356819 10.203575 3.790192 11.719897 11.585254 29 C 9.459667 8.791333 3.771811 10.753250 10.159604 30 C 10.498890 10.024472 4.287609 11.829375 11.404250 31 C 11.845391 11.243219 5.719866 13.162128 12.614285 32 H 2.750436 3.859998 4.323020 3.979186 4.826947 33 H 4.150026 4.513186 3.632490 5.486136 5.771246 34 H 2.901654 4.138221 4.797307 4.180593 5.133446 35 H 4.585688 3.871393 4.122722 5.609735 5.026203 36 H 3.396508 3.027142 5.370725 4.181601 3.873810 37 H 4.567155 4.653690 4.315416 5.530940 5.601409 38 H 4.050252 2.937780 4.959919 5.113312 4.262210 39 H 3.355467 1.083154 6.668379 3.873819 2.151029 40 H 2.155725 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727556 4.830881 7.113632 4.420544 5.399423 43 H 7.614364 8.389060 2.218598 8.953254 9.637651 44 H 5.848144 4.977507 7.979140 6.432617 5.630215 45 H 9.289876 9.603780 2.749823 10.659554 10.943619 46 H 7.373716 6.661046 2.676362 8.640334 8.028301 47 H 11.289487 11.234487 4.665269 12.660523 12.614367 48 H 9.794330 8.868660 4.638837 11.035020 10.205903 21 22 23 24 25 21 C 0.000000 22 C 6.929223 0.000000 23 C 5.118686 8.891062 0.000000 24 C 7.808624 2.546142 9.845984 0.000000 25 C 2.096542 7.723281 5.706251 7.934610 0.000000 26 C 8.868854 3.039609 11.152158 1.406588 9.066531 27 C 7.936477 3.785975 9.804183 1.406209 7.702248 28 C 9.889193 4.425659 12.257742 2.431608 9.869621 29 C 9.059516 4.970886 11.040490 2.431450 8.628099 30 C 9.982942 5.237015 12.215373 2.813405 9.676551 31 C 11.200041 6.645680 13.488122 4.245678 10.739954 32 H 4.987353 4.229478 4.849479 5.704779 6.083193 33 H 3.211531 3.872673 6.152169 4.639146 3.882419 34 H 2.657684 4.647851 5.123999 6.047176 4.151559 35 H 6.444110 4.884760 5.766847 4.929727 6.572530 36 H 6.206070 5.795437 4.357348 6.425142 6.646286 37 H 7.052038 4.632483 5.965934 5.385469 7.644050 38 H 3.708984 5.719585 5.165672 5.633067 3.180319 39 H 4.731575 7.338950 3.378338 7.478497 4.354887 40 H 5.081560 8.537158 2.164755 10.008282 6.384882 41 H 5.827957 9.486181 2.145993 9.897102 5.629578 42 H 1.080824 6.995102 5.199200 8.199042 3.155421 43 H 7.676018 1.079824 9.863065 2.953296 8.538017 44 H 3.141000 8.543576 6.308611 8.499105 1.081058 45 H 9.046876 2.742923 11.397131 2.166786 9.472185 46 H 7.318805 4.048897 8.898950 2.148982 6.977490 47 H 10.750783 5.085909 13.248452 3.414307 10.791127 48 H 9.363779 5.911748 11.191095 3.414182 8.700857 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419473 1.406199 1.405029 0.000000 31 C 3.728169 3.730023 2.459698 2.460730 1.432274 32 H 6.832058 6.155046 8.101104 7.537012 8.417767 33 H 5.737408 4.919954 6.828933 6.155833 7.016889 34 H 7.088830 6.485742 8.300246 7.790086 8.618185 35 H 6.265299 4.727577 7.209831 5.916467 7.067705 36 H 7.719077 6.400092 8.782370 7.643923 8.757383 37 H 6.542064 5.591732 7.647062 6.848274 7.788460 38 H 6.968448 5.261131 7.813448 6.331217 7.543014 39 H 8.871360 7.075476 9.757750 8.151970 9.444718 40 H 11.180743 10.266067 12.418299 11.598650 12.618270 41 H 11.281328 9.550899 12.218185 10.634140 11.930885 42 H 9.191233 8.490204 10.293056 9.670383 10.518877 43 H 2.930770 4.329803 4.270005 5.333149 5.316477 44 H 9.628156 8.115921 10.317695 8.917125 9.997332 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149682 3.404488 47 H 2.149382 3.878397 1.084488 3.411855 2.160467 48 H 3.877525 2.150171 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821032 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977614 2.631075 1.779306 0.000000 35 H 8.313089 3.063898 4.267088 4.763529 0.000000 36 H 10.040745 2.504036 4.731508 4.558131 1.775899 37 H 9.103281 2.482567 4.865169 4.903079 1.774250 38 H 8.706561 4.050764 2.605252 3.473454 3.495096 39 H 10.594621 4.317730 4.553258 4.597396 3.562722 40 H 13.977863 4.505863 6.160837 4.659640 6.480035 41 H 13.078834 5.804857 6.626886 6.134032 5.586658 42 H 11.782949 4.949540 3.596885 2.559687 6.876189 43 H 6.654803 5.163668 4.723459 5.438734 5.937392 44 H 10.961316 7.016726 4.777740 5.204023 7.174057 45 H 4.590677 6.867147 5.949153 7.117049 6.727794 46 H 4.607559 5.584852 4.428695 5.976796 3.873294 47 H 2.679846 8.980378 7.719523 9.141848 8.228084 48 H 2.681615 8.062933 6.639414 8.307016 6.133064 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832115 0.000000 39 H 3.170385 4.718243 2.451169 0.000000 40 H 4.986719 6.178167 6.089538 4.956700 0.000000 41 H 4.538086 6.305109 4.812198 2.502808 4.302947 42 H 6.468264 7.227326 4.536303 5.386989 4.711031 43 H 6.827227 5.587347 6.720151 8.402113 9.377411 44 H 7.336354 8.394762 3.707974 4.753275 7.210386 45 H 8.027559 6.750012 7.501717 9.376923 11.219736 46 H 5.571591 4.981910 4.346311 6.057631 9.511362 47 H 9.767218 8.559544 8.845110 10.815265 13.320733 48 H 7.890333 7.263243 6.407536 8.122922 11.938908 41 42 43 44 45 41 H 0.000000 42 H 6.272922 0.000000 43 H 10.532543 7.670413 0.000000 44 H 5.916972 4.170808 9.359754 0.000000 45 H 11.718423 9.246557 2.269476 10.116117 0.000000 46 H 8.533433 7.937116 4.799444 7.367630 4.300682 47 H 13.268785 11.107354 4.719930 11.245431 2.456073 48 H 10.577508 10.065175 6.354240 8.869468 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482205 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062575731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2988 284. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 -0.000001123 -0.000000617 2 9 0.000000205 -0.000001109 -0.000000284 3 9 0.000000211 0.000000044 -0.000000127 4 8 -0.000000122 0.000000419 0.000000154 5 7 -0.000000034 -0.000000229 0.000000789 6 7 -0.000000366 -0.000000234 -0.000000123 7 7 -0.000000484 0.000000431 0.000000945 8 7 -0.000000378 -0.000000653 0.000001882 9 7 -0.000000427 0.000001452 0.000000194 10 6 0.000000209 -0.000000142 0.000000197 11 6 0.000000372 -0.000000320 -0.000000642 12 6 0.000000089 -0.000000830 0.000000339 13 6 0.000000353 -0.000000081 0.000000635 14 6 0.000000169 0.000000462 -0.000000954 15 6 0.000000489 -0.000000060 -0.000001170 16 6 -0.000000456 -0.000000718 -0.000000012 17 6 -0.000000274 0.000000600 -0.000000451 18 6 0.000000339 -0.000000066 -0.000000841 19 6 -0.000000156 -0.000000455 -0.000000887 20 6 -0.000000626 0.000000370 0.000000102 21 6 -0.000000568 -0.000000773 0.000001838 22 6 0.000000141 -0.000000911 -0.000000658 23 6 0.000000357 -0.000000138 0.000000726 24 6 0.000000309 -0.000000001 -0.000000127 25 6 0.000000240 -0.000000585 0.000001903 26 6 0.000000087 -0.000000025 -0.000000748 27 6 -0.000000328 0.000000628 0.000000014 28 6 -0.000000330 0.000000099 -0.000000309 29 6 -0.000000049 0.000001178 -0.000000170 30 6 0.000000028 0.000000767 0.000000156 31 6 0.000000456 0.000001402 -0.000000375 32 1 0.000000202 -0.000000681 -0.000000760 33 1 -0.000000042 -0.000000478 0.000000508 34 1 -0.000000032 -0.000001096 0.000000437 35 1 0.000000104 0.000000758 -0.000000918 36 1 0.000000072 0.000000431 -0.000001164 37 1 0.000000278 0.000000236 -0.000001557 38 1 -0.000000168 0.000000683 0.000000728 39 1 0.000000062 0.000000958 0.000000043 40 1 0.000000403 -0.000000912 -0.000000404 41 1 -0.000000073 0.000000949 0.000000126 42 1 -0.000000205 -0.000001390 0.000001427 43 1 0.000000407 -0.000001151 -0.000000682 44 1 -0.000000536 0.000000292 0.000002280 45 1 0.000000175 -0.000000622 -0.000000706 46 1 -0.000000170 0.000000952 -0.000000217 47 1 0.000000107 0.000000042 -0.000000468 48 1 -0.000000186 0.000001630 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002280 RMS 0.000000674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000774 RMS 0.000000140 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -2.32D-11 DEPred=-3.06D-11 R= 7.57D-01 Trust test= 7.57D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00242 0.00305 0.00475 0.00604 Eigenvalues --- 0.00676 0.00958 0.01238 0.01386 0.01458 Eigenvalues --- 0.01748 0.01828 0.01911 0.01996 0.02018 Eigenvalues --- 0.02081 0.02090 0.02108 0.02124 0.02130 Eigenvalues --- 0.02137 0.02146 0.02162 0.02174 0.02192 Eigenvalues --- 0.02200 0.02227 0.02235 0.02249 0.02384 Eigenvalues --- 0.02444 0.02518 0.02829 0.02999 0.03803 Eigenvalues --- 0.04731 0.04866 0.05184 0.05523 0.05600 Eigenvalues --- 0.05621 0.05817 0.05930 0.06426 0.07141 Eigenvalues --- 0.07895 0.08125 0.08257 0.09402 0.12413 Eigenvalues --- 0.14513 0.15010 0.15254 0.15978 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16034 0.16095 0.16106 0.16276 0.17311 Eigenvalues --- 0.18028 0.18617 0.19958 0.20823 0.21950 Eigenvalues --- 0.22412 0.22685 0.22970 0.23907 0.24043 Eigenvalues --- 0.24205 0.24386 0.24733 0.24975 0.25012 Eigenvalues --- 0.25198 0.25575 0.25770 0.25950 0.26458 Eigenvalues --- 0.26815 0.27520 0.28348 0.29055 0.30677 Eigenvalues --- 0.31441 0.31788 0.32778 0.34354 0.34426 Eigenvalues --- 0.34539 0.34644 0.34680 0.34833 0.35144 Eigenvalues --- 0.35221 0.35428 0.35439 0.35511 0.35538 Eigenvalues --- 0.35618 0.35690 0.35764 0.35959 0.36098 Eigenvalues --- 0.36149 0.40716 0.41109 0.41314 0.41898 Eigenvalues --- 0.42723 0.42951 0.43987 0.44296 0.45313 Eigenvalues --- 0.45532 0.46148 0.46608 0.46863 0.47127 Eigenvalues --- 0.47154 0.47904 0.48561 0.49396 0.50602 Eigenvalues --- 0.51546 0.53013 0.53505 0.54804 0.59506 Eigenvalues --- 0.62384 0.63805 1.25402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.61637666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37941 0.62059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 0.00000 -0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A47 2.21020 0.00000 -0.00000 0.00000 -0.00000 2.21020 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 -0.00000 0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 -0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 -0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 -0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 -0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 -0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 -0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 -0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 -0.00000 0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 -0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 -0.00000 -0.00000 -0.00000 2.11012 A73 2.07316 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 -0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 0.00000 -0.00000 0.00000 2.09900 A80 2.08984 0.00000 -0.00000 0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 -0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 -0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 -0.00001 0.00000 -0.00001 3.13413 D5 -2.78592 -0.00000 0.00000 0.00000 0.00001 -2.78591 D6 -0.70835 0.00000 0.00000 0.00000 0.00001 -0.70834 D7 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-3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D26 0.00689 -0.00000 -0.00000 -0.00000 -0.00000 0.00689 D27 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D29 3.13872 -0.00000 -0.00000 -0.00000 -0.00000 3.13872 D30 -0.90957 -0.00000 -0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 -0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 0.00000 -0.00000 -0.00000 -0.00000 -2.97310 D33 -2.97728 0.00000 -0.00000 -0.00000 -0.00000 -2.97728 D34 -0.80530 -0.00000 -0.00000 -0.00000 -0.00000 -0.80530 D35 1.24238 0.00000 -0.00000 -0.00000 -0.00000 1.24238 D36 1.18470 0.00000 -0.00000 -0.00000 -0.00000 1.18469 D37 -2.92651 -0.00000 -0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87883 0.00000 -0.00000 -0.00000 -0.00000 -0.87883 D39 1.15574 -0.00000 -0.00000 -0.00000 -0.00000 1.15574 D40 -0.93024 0.00000 -0.00000 -0.00000 -0.00000 -0.93024 D41 -3.03003 -0.00000 -0.00000 -0.00000 -0.00000 -3.03004 D42 -3.08073 -0.00000 -0.00000 -0.00000 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D97 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D101 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00001 0.00000 0.00001 0.01122 D103 0.00380 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13130 0.00000 0.00001 0.00000 0.00001 -3.13129 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D108 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13324 -0.00000 -0.00001 -0.00000 -0.00001 3.13323 D112 -0.00526 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.814255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573593 2 9 0 -3.572327 -1.095914 1.759667 3 9 0 -7.055161 -1.116406 -1.391833 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100865 2.061813 0.695103 6 7 0 1.546230 -1.029831 0.246296 7 7 0 -1.783324 2.763936 -0.428283 8 7 0 -3.431125 3.812776 0.715486 9 7 0 8.647343 1.037870 -1.643445 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895568 -1.586822 0.253540 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554457 -0.941474 15 6 0 0.474557 -1.415535 0.869725 16 6 0 -3.985490 -0.887744 0.477579 17 6 0 -3.549152 -0.280406 -1.777047 18 6 0 2.658456 -1.001098 1.070192 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888648 -0.493077 -2.102011 21 6 0 -3.084930 2.704283 1.356083 22 6 0 2.416298 -1.385629 2.367686 23 6 0 -5.756779 -0.905725 -1.099521 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611855 3.799156 -0.368140 26 6 0 5.139247 -0.613989 1.258925 27 6 0 4.010814 -0.107309 -0.819320 28 6 0 6.345898 -0.201142 0.711878 29 6 0 5.213352 0.307410 -1.376615 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636227 0.691118 -1.182599 32 1 0 -1.540982 -2.026099 1.019275 33 1 0 -0.359507 1.019333 1.139405 34 1 0 -1.841210 0.425653 1.925555 35 1 0 -0.158878 -2.148436 -1.712445 36 1 0 -1.805014 -2.721176 -1.371824 37 1 0 -0.415314 -3.518358 -0.614485 38 1 0 -1.052802 1.212441 -1.364468 39 1 0 -2.850141 0.033522 -2.542590 40 1 0 -6.007877 -1.435814 0.984255 41 1 0 -5.258279 -0.344624 -3.109980 42 1 0 -3.504670 2.338143 2.282333 43 1 0 3.104592 -1.445429 3.197563 44 1 0 -2.617167 4.566075 -1.130041 45 1 0 5.127240 -0.977067 2.280993 46 1 0 3.098148 -0.075207 -1.402117 47 1 0 7.255158 -0.238578 1.301758 48 1 0 5.246846 0.665948 -2.399679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155356 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802187 7 N 6.021774 4.783942 6.616476 2.806757 1.362279 8 N 7.242198 5.020507 6.470801 4.819633 2.199063 9 N 9.388163 12.862914 15.851588 9.567668 11.047227 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743288 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126606 6.419977 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752306 3.506996 17 C 6.304470 3.629592 3.624829 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887275 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040743 3.852523 6.157228 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603763 25 C 7.163258 5.423262 6.704750 4.054563 2.099989 26 C 4.729097 8.739252 12.489297 6.597835 7.739318 27 C 4.998042 8.070474 11.126628 4.928797 6.659668 28 C 6.106560 10.013474 13.596017 7.515092 8.744658 29 C 6.318789 9.433650 12.350867 6.095796 7.801776 30 C 6.798241 10.333819 13.540946 7.306323 8.779788 31 C 8.226542 11.725276 14.803641 8.529976 10.010770 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478417 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981466 6.980444 2.540937 5.224346 36 H 4.792159 3.946025 5.489967 3.113943 5.218880 37 H 3.806423 4.633743 7.103606 3.859608 5.974480 38 H 5.276015 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943784 3.474263 6.167609 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242426 6.757206 44 H 8.098454 6.428131 7.214909 4.653271 3.141503 45 H 4.459626 8.715984 12.724777 7.100414 7.999709 46 H 4.926664 7.452112 10.206561 3.994617 5.999577 47 H 6.805867 10.871023 14.588051 8.555676 9.653755 48 H 7.141062 9.908690 12.471244 6.240757 8.094132 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633630 10.642121 12.615627 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077435 1.572582 12 C 3.570175 2.446447 3.625767 10.411319 1.555437 13 C 4.693645 3.474146 4.460144 11.857893 1.542538 14 C 3.050990 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895484 2.577039 16 C 5.538376 4.359459 4.739072 12.953579 2.585483 17 C 5.533397 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468701 19 C 6.874407 5.290697 5.302369 14.259847 3.879736 20 C 6.870976 4.801306 5.348181 13.630009 3.857804 21 C 6.051684 2.209456 1.326262 12.223761 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857185 23 C 7.427015 5.450258 5.564815 14.544832 4.347098 24 C 2.462242 6.700526 8.589656 5.409709 5.570159 25 C 6.402056 1.327313 1.358541 11.662789 4.163408 26 C 3.756077 7.885369 9.661411 4.843462 6.865989 27 C 2.839147 6.478348 8.550155 4.846444 5.619290 28 C 4.892883 8.727881 10.568904 3.518429 7.961456 29 C 4.227273 7.475783 9.559889 3.520946 6.910819 30 C 5.089623 8.551523 10.529238 2.596307 7.988910 31 C 6.487794 9.674374 11.654774 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173471 9.426980 2.165717 34 H 4.051308 3.318353 3.932517 11.096050 2.198730 35 H 2.827602 5.330975 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283498 6.432211 8.038001 10.195573 3.518495 38 H 3.791743 1.953776 4.091988 9.705727 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122092 5.853169 15.093024 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403147 3.239100 2.152896 12.836427 4.033930 43 H 3.363211 7.399813 8.747858 7.766867 5.879751 44 H 7.109314 2.106054 2.153127 11.815287 5.000956 45 H 4.119030 8.312110 9.931718 5.643785 7.164695 46 H 2.457035 5.730433 7.888730 5.664869 4.831862 47 H 5.859346 9.679994 11.443506 3.498817 8.942890 48 H 4.855040 7.596793 9.742380 3.503369 7.229700 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717960 8.379649 6.637380 4.749030 27 C 5.235701 5.800061 7.084975 5.411797 4.131518 28 C 7.387084 7.837552 9.481629 7.716450 5.997691 29 C 6.600335 7.063846 8.354741 6.686941 5.520033 30 C 7.569652 7.996585 9.478826 7.745893 6.328445 31 C 8.946677 9.316514 10.778633 9.055796 7.742062 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433352 5.650707 6.483477 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512378 44 H 6.537304 4.480265 5.094932 7.347584 7.024064 45 H 6.384088 6.907960 8.652038 6.940984 4.881740 46 H 4.579950 5.191960 6.236111 4.654894 3.720346 47 H 8.327716 8.744606 10.467182 8.689964 6.895536 48 H 7.060013 7.484287 8.597894 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840911 4.573875 5.043306 22 C 6.693526 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956726 4.416602 7.272373 5.641808 5.158814 26 C 9.162220 9.209598 2.517896 10.531434 10.576823 27 C 8.138299 7.622355 2.489576 9.448138 8.999697 28 C 10.356828 10.203580 3.790191 11.719905 11.585258 29 C 9.459658 8.791323 3.771811 10.753243 10.159596 30 C 10.498891 10.024471 4.287608 11.829376 11.404249 31 C 11.845392 11.243217 5.719866 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585685 3.871391 4.122720 5.609732 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830875 7.113644 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848152 4.977509 7.979138 6.432626 5.630219 45 H 9.289894 9.603792 2.749821 10.659569 10.943627 46 H 7.373697 6.661027 2.676362 8.640318 8.028286 47 H 11.289502 11.234496 4.665269 12.660536 12.614374 48 H 9.794315 8.868644 4.638837 11.035006 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706256 7.934609 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066575 27 C 7.936436 3.785972 9.804175 1.406209 7.702193 28 C 9.889237 4.425659 12.257747 2.431607 9.869658 29 C 9.059477 4.970883 11.040482 2.431449 8.628046 30 C 9.982945 5.237014 12.215372 2.813405 9.676544 31 C 11.200042 6.645679 13.488121 4.245679 10.739945 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639154 3.882418 34 H 2.657685 4.647860 5.123995 6.047186 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572526 36 H 6.206068 5.795437 4.357345 6.425140 6.646285 37 H 7.052039 4.632483 5.965933 5.385465 7.644049 38 H 3.708980 5.719580 5.165677 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081563 8.537161 2.164755 10.008283 6.384892 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995115 5.199193 8.199055 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538013 44 H 3.141000 8.543574 6.308620 8.499102 1.081058 45 H 9.046962 2.742926 11.397141 2.166785 9.472264 46 H 7.318722 4.048893 8.898935 2.148982 6.977387 47 H 10.750851 5.085911 13.248461 3.414307 10.791190 48 H 9.363709 5.911745 11.191082 3.414182 8.700766 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460730 1.432274 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919922 6.828967 6.155807 7.016894 34 H 7.088867 6.485721 8.300278 7.790068 8.618192 35 H 6.265277 4.727600 7.209812 5.916487 7.067704 36 H 7.719057 6.400110 8.782354 7.643940 8.757382 37 H 6.542031 5.591763 7.647034 6.848301 7.788460 38 H 6.968466 5.261097 7.813462 6.331187 7.543008 39 H 8.871365 7.075465 9.757754 8.151960 9.444715 40 H 11.180752 10.266059 12.418307 11.598643 12.618270 41 H 11.281331 9.550891 12.218187 10.634132 11.930883 42 H 9.191287 8.490170 10.293103 9.670351 10.518885 43 H 2.930773 4.329797 4.270005 5.333143 5.316474 44 H 9.628198 8.115861 10.317730 8.917066 9.997322 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411970 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977620 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774250 38 H 8.706554 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553258 4.597393 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134028 5.586657 42 H 11.782955 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723458 5.438742 5.937392 44 H 10.961302 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949221 7.117110 6.727755 46 H 4.607559 5.584859 4.428626 5.976748 3.873344 47 H 2.679847 8.980373 7.719574 9.141894 8.228055 48 H 2.681615 8.062938 6.639367 8.306981 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711030 43 H 6.827229 5.587350 6.720143 8.402113 9.377415 44 H 7.336354 8.394761 3.707971 4.753273 7.210397 45 H 8.027523 6.749952 7.501750 9.376932 11.219750 46 H 5.571630 4.981974 4.346245 6.057611 9.511346 47 H 9.767192 8.559502 8.845135 10.815272 13.320746 48 H 7.890363 7.263290 6.407487 8.122906 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916975 4.170808 9.359747 0.000000 45 H 11.718429 9.246647 2.269486 10.116196 0.000000 46 H 8.533420 7.937042 4.799438 7.367520 4.300682 47 H 13.268790 11.107426 4.719932 11.245494 2.456074 48 H 10.577497 10.065114 6.354233 8.869368 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061990411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1368. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3195 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1368. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000001100 -0.000000799 2 9 0.000000178 -0.000001116 -0.000000258 3 9 -0.000000001 -0.000000009 -0.000000100 4 8 -0.000000086 0.000000499 0.000000212 5 7 -0.000000229 -0.000000487 0.000001178 6 7 0.000000076 0.000000001 -0.000000500 7 7 -0.000000212 0.000000026 0.000001304 8 7 -0.000000281 -0.000000729 0.000002005 9 7 -0.000000225 0.000001497 0.000000085 10 6 -0.000000032 -0.000000074 -0.000000015 11 6 0.000000163 -0.000000228 -0.000000649 12 6 -0.000000033 -0.000000602 0.000000476 13 6 -0.000000010 -0.000000038 -0.000000072 14 6 0.000000173 0.000000363 -0.000001085 15 6 0.000000207 -0.000000334 -0.000000616 16 6 0.000000152 -0.000000569 -0.000000140 17 6 -0.000000073 0.000000476 0.000000121 18 6 0.000000096 -0.000000243 -0.000000585 19 6 0.000000089 -0.000000581 -0.000000147 20 6 -0.000000024 0.000000518 0.000000074 21 6 -0.000000215 -0.000000835 0.000001401 22 6 0.000000256 -0.000000856 -0.000000684 23 6 0.000000009 -0.000000006 -0.000000143 24 6 0.000000070 0.000000125 -0.000000425 25 6 -0.000000411 -0.000000027 0.000001899 26 6 0.000000072 -0.000000132 -0.000000458 27 6 -0.000000058 0.000000722 -0.000000213 28 6 0.000000047 0.000000225 -0.000000309 29 6 -0.000000156 0.000001079 -0.000000107 30 6 -0.000000094 0.000000855 -0.000000206 31 6 0.000000007 0.000001260 -0.000000089 32 1 0.000000220 -0.000000610 -0.000000791 33 1 -0.000000015 -0.000000541 0.000000526 34 1 0.000000051 -0.000001038 0.000000338 35 1 0.000000087 0.000000749 -0.000000907 36 1 0.000000173 0.000000459 -0.000001086 37 1 0.000000273 0.000000248 -0.000001525 38 1 -0.000000188 0.000000514 0.000000645 39 1 -0.000000156 0.000000883 0.000000221 40 1 0.000000154 -0.000000991 -0.000000284 41 1 -0.000000138 0.000000929 0.000000166 42 1 -0.000000073 -0.000001334 0.000001233 43 1 0.000000287 -0.000001168 -0.000000763 44 1 -0.000000468 0.000000276 0.000002227 45 1 0.000000197 -0.000000562 -0.000000663 46 1 -0.000000062 0.000000896 -0.000000145 47 1 0.000000111 0.000000069 -0.000000414 48 1 -0.000000185 0.000001541 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= -2.23D-11 DEPred=-4.81D-11 R= 4.63D-01 Trust test= 4.63D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00241 0.00326 0.00484 0.00576 Eigenvalues --- 0.00693 0.00955 0.01231 0.01382 0.01460 Eigenvalues --- 0.01747 0.01840 0.01911 0.01996 0.02018 Eigenvalues --- 0.02081 0.02089 0.02108 0.02124 0.02130 Eigenvalues --- 0.02136 0.02146 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02249 0.02375 Eigenvalues --- 0.02445 0.02520 0.02824 0.02989 0.03802 Eigenvalues --- 0.04750 0.04874 0.05183 0.05525 0.05600 Eigenvalues --- 0.05621 0.05811 0.05919 0.06432 0.07142 Eigenvalues --- 0.07877 0.08130 0.08251 0.09407 0.12437 Eigenvalues --- 0.14506 0.15098 0.15274 0.15979 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16025 0.16092 0.16106 0.16324 0.17313 Eigenvalues --- 0.18045 0.18679 0.19869 0.20679 0.21951 Eigenvalues --- 0.22408 0.22665 0.23011 0.23925 0.24063 Eigenvalues --- 0.24211 0.24393 0.24746 0.24971 0.25003 Eigenvalues --- 0.25198 0.25511 0.25763 0.25912 0.26488 Eigenvalues --- 0.26850 0.27577 0.28331 0.29126 0.30687 Eigenvalues --- 0.31480 0.31757 0.32643 0.34172 0.34428 Eigenvalues --- 0.34541 0.34647 0.34677 0.34826 0.35149 Eigenvalues --- 0.35231 0.35426 0.35451 0.35515 0.35543 Eigenvalues --- 0.35629 0.35678 0.35717 0.35944 0.36087 Eigenvalues --- 0.36114 0.40735 0.41159 0.41228 0.41889 Eigenvalues --- 0.42661 0.42796 0.43850 0.44371 0.45396 Eigenvalues --- 0.45550 0.46131 0.46516 0.46915 0.47140 Eigenvalues --- 0.47316 0.47978 0.48658 0.49378 0.50821 Eigenvalues --- 0.51505 0.53185 0.53597 0.54749 0.59317 Eigenvalues --- 0.62430 0.63729 1.25441 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-6.64624984D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82550 0.17450 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 -0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R50 2.04957 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.458807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573591 2 9 0 -3.572328 -1.095916 1.759666 3 9 0 -7.055161 -1.116405 -1.391834 4 8 0 -0.881665 0.251771 -1.296563 5 7 0 -2.100866 2.061813 0.695106 6 7 0 1.546230 -1.029832 0.246294 7 7 0 -1.783326 2.763937 -0.428278 8 7 0 -3.431127 3.812774 0.715494 9 7 0 8.647345 1.037865 -1.643446 10 6 0 -1.568007 -0.225718 -0.156629 11 6 0 -0.895567 -1.586822 0.253537 12 6 0 -1.421192 0.808181 0.996143 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554456 -0.941477 15 6 0 0.474558 -1.415535 0.869724 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549152 -0.280404 -1.777048 18 6 0 2.658456 -1.001098 1.070191 19 6 0 -5.327561 -1.112584 0.206101 20 6 0 -4.888648 -0.493075 -2.102011 21 6 0 -3.084930 2.704281 1.356089 22 6 0 2.416298 -1.385629 2.367685 23 6 0 -5.756779 -0.905723 -1.099522 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611857 3.799156 -0.368133 26 6 0 5.139245 -0.613976 1.258929 27 6 0 4.010818 -0.107324 -0.819325 28 6 0 6.345896 -0.201129 0.711882 29 6 0 5.213356 0.307394 -1.376621 30 6 0 6.392707 0.264625 -0.614118 31 6 0 7.636229 0.691115 -1.182599 32 1 0 -1.540982 -2.026100 1.019272 33 1 0 -0.359508 1.019333 1.139406 34 1 0 -1.841210 0.425651 1.925556 35 1 0 -0.158877 -2.148433 -1.712448 36 1 0 -1.805013 -2.721174 -1.371828 37 1 0 -0.415313 -3.518356 -0.614490 38 1 0 -1.052803 1.212444 -1.364466 39 1 0 -2.850141 0.033525 -2.542590 40 1 0 -6.007877 -1.435815 0.984253 41 1 0 -5.258279 -0.344620 -3.109981 42 1 0 -3.504670 2.338139 2.282339 43 1 0 3.104591 -1.445429 3.197562 44 1 0 -2.617171 4.566076 -1.130033 45 1 0 5.127235 -0.977040 2.281002 46 1 0 3.098154 -0.075232 -1.402127 47 1 0 7.255153 -0.238554 1.301767 48 1 0 5.246853 0.665920 -2.399689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155354 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802188 7 N 6.021772 4.783941 6.616474 2.806757 1.362279 8 N 7.242195 5.020505 6.470801 4.819634 2.199063 9 N 9.388164 12.862916 15.851589 9.567669 11.047232 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743285 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040740 3.852522 6.157228 4.231518 1.348350 22 C 1.725421 6.026380 10.193870 5.194646 5.923439 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182517 5.224102 6.603764 25 C 7.163255 5.423261 6.704748 4.054564 2.099989 26 C 4.729097 8.739250 12.489296 6.597833 7.739311 27 C 4.998042 8.070477 11.126630 4.928802 6.659679 28 C 6.106560 10.013473 13.596017 7.515091 8.744653 29 C 6.318790 9.433653 12.350868 6.095800 7.801787 30 C 6.798242 10.333820 13.540947 7.306324 8.779791 31 C 8.226543 11.725278 14.803642 8.529977 10.010774 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351897 3.896308 7.469961 2.606864 2.077617 34 H 3.478414 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980444 2.540937 5.224347 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806425 4.633743 7.103606 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943780 3.474262 6.167609 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242426 6.757204 44 H 8.098452 6.428129 7.214907 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100410 7.999695 46 H 4.926664 7.452117 10.206564 3.994625 5.999595 47 H 6.805867 10.871020 14.588050 8.555673 9.653746 48 H 7.141063 9.908695 12.471246 6.240763 8.094148 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642127 12.615633 0.000000 10 C 3.241515 3.009683 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474146 4.460144 11.857895 1.542538 14 C 3.050989 5.430213 7.080514 10.145190 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953580 2.585483 17 C 5.533397 3.768996 4.793830 12.268261 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302368 14.259848 3.879736 20 C 6.870976 4.801305 5.348181 13.630010 3.857804 21 C 6.051685 2.209457 1.326262 12.223765 3.629638 22 C 2.320325 6.532469 7.996593 7.796694 4.857184 23 C 7.427016 5.450257 5.564815 14.544833 4.347098 24 C 2.462242 6.700528 8.589657 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662795 4.163409 26 C 3.756078 7.885363 9.661403 4.843462 6.865987 27 C 2.839147 6.478361 8.550168 4.846444 5.619294 28 C 4.892883 8.727877 10.568898 3.518430 7.961455 29 C 4.227273 7.475796 9.559902 3.520946 6.910823 30 C 5.089623 8.551527 10.529242 2.596307 7.988911 31 C 6.487794 9.674379 11.654779 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937441 2.743818 4.173471 9.426983 2.165717 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330976 7.220700 9.365191 2.846585 36 H 4.087761 5.565716 7.049372 11.111073 2.785710 37 H 3.283497 6.432212 8.038001 10.195571 3.518495 38 H 3.791744 1.953776 4.091989 9.705730 1.947463 39 H 5.313820 3.614354 5.023482 11.576241 2.721008 40 H 7.600917 6.122090 5.853167 15.093026 4.741138 41 H 7.618100 5.378657 5.937733 14.050920 4.728058 42 H 6.403147 3.239100 2.152896 12.836431 4.033930 43 H 3.363211 7.399812 8.747855 7.766867 5.879750 44 H 7.109316 2.106054 2.153128 11.815295 5.000956 45 H 4.119031 8.312098 9.931701 5.643785 7.164691 46 H 2.457034 5.730454 7.888752 5.664870 4.831869 47 H 5.859347 9.679986 11.443494 3.498817 8.942888 48 H 4.855039 7.596812 9.742401 3.503369 7.229706 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596195 25 C 5.686904 3.496408 4.291720 6.627778 6.184759 26 C 6.194853 6.717954 8.379648 6.637383 4.749030 27 C 5.235701 5.800069 7.084978 5.411792 4.131517 28 C 7.387084 7.837548 9.481628 7.716452 5.997692 29 C 6.600335 7.063853 8.354744 6.686936 5.520033 30 C 7.569652 7.996587 9.478827 7.745892 6.328445 31 C 8.946677 9.316517 10.778634 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433352 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094932 7.347584 7.024065 45 H 6.384089 6.907950 8.652035 6.940991 4.881741 46 H 4.579949 5.191974 6.236116 4.654884 3.720345 47 H 8.327716 8.744600 10.467180 8.689969 6.895537 48 H 7.060013 7.484299 8.597899 7.016960 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352056 6.840910 4.573874 5.043306 22 C 6.693526 7.347579 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416602 7.272373 5.641807 5.158813 26 C 9.162219 9.209597 2.517896 10.531433 10.576823 27 C 8.138302 7.622358 2.489576 9.448141 8.999699 28 C 10.356827 10.203579 3.790191 11.719904 11.585258 29 C 9.459661 8.791326 3.771811 10.753245 10.159598 30 C 10.498892 10.024472 4.287609 11.829377 11.404250 31 C 11.845393 11.243219 5.719867 13.162130 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180591 5.133443 35 H 4.585686 3.871391 4.122720 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830876 7.113643 4.420542 5.399416 43 H 7.614367 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979139 6.432624 5.630219 45 H 9.289891 9.603789 2.749821 10.659566 10.943626 46 H 7.373702 6.661031 2.676362 8.640322 8.028289 47 H 11.289500 11.234495 4.665269 12.660534 12.614373 48 H 9.794319 8.868648 4.638838 11.035010 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934611 0.000000 26 C 8.868896 3.039610 11.152163 1.406588 9.066568 27 C 7.936447 3.785973 9.804177 1.406209 7.702206 28 C 9.889231 4.425659 12.257747 2.431607 9.869653 29 C 9.059488 4.970884 11.040484 2.431449 8.628060 30 C 9.982948 5.237014 12.215373 2.813406 9.676549 31 C 11.200046 6.645680 13.488122 4.245679 10.739951 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639154 3.882418 34 H 2.657685 4.647858 5.123996 6.047186 4.151559 35 H 6.444108 4.884760 5.766845 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646285 37 H 7.052039 4.632484 5.965933 5.385465 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180316 39 H 4.731570 7.338949 3.378339 7.478495 4.354884 40 H 5.081562 8.537161 2.164755 10.008284 6.384890 41 H 5.827952 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995111 5.199194 8.199055 3.155421 43 H 7.676021 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543572 6.308618 8.499105 1.081058 45 H 9.046947 2.742925 11.397139 2.166785 9.472250 46 H 7.318741 4.048894 8.898939 2.148982 6.977410 47 H 10.750840 5.085910 13.248459 3.414307 10.791180 48 H 9.363727 5.911746 11.191086 3.414182 8.700788 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737444 4.919931 6.828963 6.155815 7.016896 34 H 7.088862 6.485727 8.300274 7.790074 8.618193 35 H 6.265280 4.727594 7.209815 5.916482 7.067704 36 H 7.719060 6.400106 8.782356 7.643936 8.757382 37 H 6.542036 5.591756 7.647039 6.848294 7.788458 38 H 6.968463 5.261105 7.813460 6.331194 7.543011 39 H 8.871364 7.075467 9.757753 8.151962 9.444716 40 H 11.180751 10.266061 12.418306 11.598645 12.618271 41 H 11.281331 9.550893 12.218187 10.634134 11.930883 42 H 9.191279 8.490180 10.293097 9.670361 10.518887 43 H 2.930772 4.329798 4.270005 5.333144 5.316474 44 H 9.628191 8.115876 10.317726 8.917081 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631077 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558131 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774250 38 H 8.706557 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317732 4.553258 4.597394 3.562721 40 H 13.977864 4.505864 6.160836 4.659637 6.480032 41 H 13.078833 5.804860 6.626886 6.134029 5.586657 42 H 11.782958 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723456 5.438739 5.937393 44 H 10.961309 7.016729 4.777739 5.204024 7.174054 45 H 4.590678 6.867140 5.949209 7.117100 6.727762 46 H 4.607560 5.584858 4.428643 5.976760 3.873333 47 H 2.679847 8.980374 7.719566 9.141887 8.228060 48 H 2.681615 8.062938 6.639380 8.306991 6.133091 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386983 4.711030 43 H 6.827230 5.587351 6.720142 8.402112 9.377414 44 H 7.336354 8.394761 3.707972 4.753274 7.210395 45 H 8.027530 6.749963 7.501743 9.376930 11.219748 46 H 5.571622 4.981960 4.346260 6.057615 9.511350 47 H 9.767196 8.559509 8.845131 10.815271 13.320744 48 H 7.890356 7.263279 6.407499 8.122909 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670420 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718428 9.246631 2.269484 10.116181 0.000000 46 H 8.533422 7.937060 4.799439 7.367545 4.300682 47 H 13.268789 11.107415 4.719931 11.245484 2.456074 48 H 10.577499 10.065130 6.354234 8.869392 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061438603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3000 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1368 250. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000001091 -0.000000804 2 9 0.000000187 -0.000001107 -0.000000299 3 9 0.000000064 0.000000005 -0.000000100 4 8 -0.000000076 0.000000493 0.000000192 5 7 -0.000000062 -0.000000546 0.000001025 6 7 0.000000098 0.000000007 -0.000000473 7 7 -0.000000339 0.000000112 0.000001380 8 7 -0.000000341 -0.000000574 0.000001918 9 7 -0.000000228 0.000001498 0.000000091 10 6 0.000000012 -0.000000066 0.000000063 11 6 0.000000165 -0.000000221 -0.000000639 12 6 -0.000000023 -0.000000623 0.000000477 13 6 0.000000069 -0.000000067 0.000000102 14 6 0.000000171 0.000000367 -0.000001058 15 6 0.000000152 -0.000000340 -0.000000628 16 6 -0.000000036 -0.000000613 -0.000000121 17 6 -0.000000089 0.000000500 0.000000020 18 6 0.000000147 -0.000000237 -0.000000596 19 6 0.000000131 -0.000000545 -0.000000274 20 6 -0.000000173 0.000000488 0.000000074 21 6 -0.000000235 -0.000000864 0.000001447 22 6 0.000000250 -0.000000848 -0.000000706 23 6 0.000000031 -0.000000044 0.000000039 24 6 0.000000111 0.000000106 -0.000000350 25 6 -0.000000293 -0.000000163 0.000001881 26 6 0.000000078 -0.000000107 -0.000000541 27 6 -0.000000102 0.000000699 -0.000000152 28 6 -0.000000009 0.000000184 -0.000000250 29 6 -0.000000192 0.000001104 -0.000000163 30 6 -0.000000101 0.000000812 -0.000000082 31 6 0.000000090 0.000001292 -0.000000148 32 1 0.000000224 -0.000000607 -0.000000798 33 1 -0.000000048 -0.000000543 0.000000520 34 1 0.000000048 -0.000001035 0.000000336 35 1 0.000000101 0.000000755 -0.000000927 36 1 0.000000155 0.000000453 -0.000001099 37 1 0.000000276 0.000000236 -0.000001527 38 1 -0.000000190 0.000000548 0.000000641 39 1 -0.000000110 0.000000902 0.000000178 40 1 0.000000196 -0.000000974 -0.000000319 41 1 -0.000000124 0.000000937 0.000000142 42 1 -0.000000111 -0.000001361 0.000001309 43 1 0.000000283 -0.000001168 -0.000000770 44 1 -0.000000483 0.000000277 0.000002249 45 1 0.000000205 -0.000000581 -0.000000684 46 1 -0.000000076 0.000000924 -0.000000162 47 1 0.000000103 0.000000053 -0.000000451 48 1 -0.000000178 0.000001578 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000029 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -5.00D-12 DEPred=-2.46D-12 R= 2.03D+00 Trust test= 2.03D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00242 0.00307 0.00478 0.00601 Eigenvalues --- 0.00678 0.00957 0.01239 0.01384 0.01459 Eigenvalues --- 0.01747 0.01838 0.01911 0.01996 0.02018 Eigenvalues --- 0.02081 0.02089 0.02109 0.02124 0.02130 Eigenvalues --- 0.02136 0.02146 0.02162 0.02173 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02249 0.02383 Eigenvalues --- 0.02445 0.02518 0.02829 0.02990 0.03802 Eigenvalues --- 0.04744 0.04878 0.05186 0.05524 0.05600 Eigenvalues --- 0.05620 0.05816 0.05939 0.06429 0.07146 Eigenvalues --- 0.07905 0.08127 0.08251 0.09415 0.12449 Eigenvalues --- 0.14521 0.15131 0.15298 0.15979 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16028 0.16092 0.16110 0.16303 0.17313 Eigenvalues --- 0.18035 0.18687 0.19943 0.20884 0.21953 Eigenvalues --- 0.22411 0.22680 0.23002 0.23932 0.24061 Eigenvalues --- 0.24202 0.24385 0.24758 0.24973 0.25006 Eigenvalues --- 0.25199 0.25568 0.25768 0.25946 0.26479 Eigenvalues --- 0.26843 0.27529 0.28332 0.29108 0.30683 Eigenvalues --- 0.31497 0.31784 0.32850 0.34275 0.34428 Eigenvalues --- 0.34539 0.34649 0.34679 0.34835 0.35149 Eigenvalues --- 0.35232 0.35430 0.35458 0.35516 0.35540 Eigenvalues --- 0.35622 0.35688 0.35728 0.35951 0.36107 Eigenvalues --- 0.36126 0.40833 0.41173 0.41296 0.41897 Eigenvalues --- 0.42676 0.42839 0.43953 0.44188 0.45332 Eigenvalues --- 0.45546 0.46133 0.46535 0.46891 0.47150 Eigenvalues --- 0.47180 0.47921 0.48620 0.49359 0.50722 Eigenvalues --- 0.51523 0.53048 0.53533 0.54767 0.59420 Eigenvalues --- 0.62422 0.63776 1.25496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.16733026D-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= 1.05943476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 -0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.870086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798307 2.573601 2 9 0 -3.572330 -1.095907 1.759669 3 9 0 -7.055157 -1.116416 -1.391837 4 8 0 -0.881662 0.251768 -1.296561 5 7 0 -2.100868 2.061816 0.695098 6 7 0 1.546231 -1.029831 0.246299 7 7 0 -1.783328 2.763936 -0.428289 8 7 0 -3.431132 3.812776 0.715475 9 7 0 8.647344 1.037868 -1.643448 10 6 0 -1.568006 -0.225718 -0.156627 11 6 0 -0.895567 -1.586819 0.253546 12 6 0 -1.421193 0.808186 0.996142 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941464 15 6 0 0.474558 -1.415529 0.869732 16 6 0 -3.985491 -0.887742 0.477579 17 6 0 -3.549149 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070195 19 6 0 -5.327561 -1.112585 0.206101 20 6 0 -4.888644 -0.493087 -2.102014 21 6 0 -3.084935 2.704286 1.356075 22 6 0 2.416299 -1.385616 2.367691 23 6 0 -5.756776 -0.905732 -1.099524 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611860 3.799154 -0.368150 26 6 0 5.139256 -0.614031 1.258910 27 6 0 4.010807 -0.107271 -0.819306 28 6 0 6.345906 -0.201184 0.711863 29 6 0 5.213345 0.307448 -1.376602 30 6 0 6.392706 0.264626 -0.614119 31 6 0 7.636227 0.691117 -1.182601 32 1 0 -1.540982 -2.026094 1.019283 33 1 0 -0.359510 1.019339 1.139404 34 1 0 -1.841212 0.425660 1.925555 35 1 0 -0.158877 -2.148439 -1.712436 36 1 0 -1.805012 -2.721180 -1.371813 37 1 0 -0.415311 -3.518357 -0.614472 38 1 0 -1.052803 1.212439 -1.364469 39 1 0 -2.850137 0.033513 -2.542591 40 1 0 -6.007877 -1.435813 0.984253 41 1 0 -5.258273 -0.344639 -3.109985 42 1 0 -3.504676 2.338147 2.282326 43 1 0 3.104592 -1.445407 3.197569 44 1 0 -2.617173 4.566071 -1.130054 45 1 0 5.127255 -0.977143 2.280966 46 1 0 3.098135 -0.075139 -1.402093 47 1 0 7.255173 -0.238653 1.301731 48 1 0 5.246833 0.666016 -2.399656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674960 4.289110 6.324006 0.000000 5 N 5.155353 3.642764 6.245114 2.954563 0.000000 6 N 2.575860 5.338007 8.756418 3.149218 4.802190 7 N 6.021771 4.783940 6.616475 2.806757 1.362279 8 N 7.242195 5.020503 6.470801 4.819633 2.199063 9 N 9.388163 12.862917 15.851586 9.567666 11.047231 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743285 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126606 6.419974 2.829400 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269535 10.021437 4.438878 5.672150 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040740 3.852520 6.157228 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194643 5.923441 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645593 11.182515 5.224100 6.603768 25 C 7.163254 5.423259 6.704749 4.054563 2.099989 26 C 4.729097 8.739262 12.489298 6.597841 7.739343 27 C 4.998041 8.070470 11.126623 4.928787 6.659649 28 C 6.106560 10.013483 13.596018 7.515097 8.744681 29 C 6.318788 9.433647 12.350861 6.095787 7.801760 30 C 6.798241 10.333822 13.540944 7.306321 8.779792 31 C 8.226542 11.725279 14.803639 8.529974 10.010774 32 H 2.780860 2.353677 6.086636 3.314587 4.138789 33 H 3.351896 3.896307 7.469962 2.606863 2.077617 34 H 3.478414 2.310726 6.369326 3.366453 2.063602 35 H 4.396070 4.981466 6.980440 2.540937 5.224346 36 H 4.792161 3.946024 5.489963 3.113945 5.218879 37 H 3.806426 4.633743 7.103603 3.859608 5.974480 38 H 5.276012 4.629980 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893334 40 H 6.955274 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498990 42 H 5.943782 3.474259 6.167609 4.903224 2.136897 43 H 2.457794 6.838933 11.153089 6.242422 6.757203 44 H 8.098451 6.428127 7.214908 4.653271 3.141503 45 H 4.459626 8.715999 12.724781 7.100423 7.999751 46 H 4.926663 7.452101 10.206552 3.994595 5.999535 47 H 6.805867 10.871035 14.588054 8.555684 9.653790 48 H 7.141062 9.908683 12.471236 6.240743 8.094101 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960252 2.263519 0.000000 9 N 7.633631 10.642125 12.615633 0.000000 10 C 3.241515 3.009683 4.532243 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570179 2.446447 3.625767 10.411322 1.555437 13 C 4.693645 3.474145 4.460142 11.857893 1.542538 14 C 3.050987 5.430213 7.080512 10.145191 2.570352 15 C 1.298428 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739069 12.953580 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012517 7.770603 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259847 3.879736 20 C 6.870974 4.801307 5.348181 13.630006 3.857804 21 C 6.051688 2.209456 1.326262 12.223766 3.629637 22 C 2.320325 6.532469 7.996596 7.796693 4.857184 23 C 7.427014 5.450258 5.564814 14.544830 4.347098 24 C 2.462242 6.700531 8.589663 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662794 4.163408 26 C 3.756076 7.885396 9.661444 4.843463 6.865996 27 C 2.839149 6.478327 8.550133 4.846445 5.619282 28 C 4.892882 8.727905 10.568934 3.518430 7.961463 29 C 4.227275 7.475765 9.559869 3.520947 6.910813 30 C 5.089623 8.551527 10.529244 2.596307 7.988910 31 C 6.487794 9.674378 11.654780 1.164033 9.306510 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426983 2.165717 34 H 4.051312 3.318353 3.932518 11.096053 2.198731 35 H 2.827599 5.330975 7.220698 9.365192 2.846585 36 H 4.087759 5.565716 7.049370 11.111074 2.785710 37 H 3.283495 6.432211 8.038000 10.195572 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313817 3.614355 5.023483 11.576236 2.721008 40 H 7.600917 6.122090 5.853166 15.093025 4.741138 41 H 7.618097 5.378659 5.937734 14.050915 4.728058 42 H 6.403151 3.239100 2.152896 12.836433 4.033929 43 H 3.363211 7.399810 8.747856 7.766865 5.879749 44 H 7.109318 2.106054 2.153128 11.815292 5.000955 45 H 4.119027 8.312153 9.931771 5.643786 7.164707 46 H 2.457038 5.730385 7.888682 5.664870 4.831846 47 H 5.859345 9.680031 11.443552 3.498817 8.942900 48 H 4.855042 7.596757 9.742341 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508256 17 C 3.587689 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457546 4.424165 2.458007 4.874754 5.847800 20 C 4.763358 4.828570 2.447247 4.711096 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554951 24 C 4.958615 5.569070 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637366 4.749028 27 C 5.235703 5.800047 7.084968 5.411807 4.131519 28 C 7.387082 7.837569 9.481634 7.716439 5.997691 29 C 6.600336 7.063834 8.354735 6.686949 5.520034 30 C 7.569651 7.996588 9.478826 7.745892 6.328445 31 C 8.946677 9.316517 10.778632 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772360 39 H 3.776798 3.894179 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650705 6.483478 41 H 5.647084 5.736938 3.432412 5.415950 7.060474 42 H 5.131155 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384084 6.907992 8.652047 6.940961 4.881737 46 H 4.579953 5.191928 6.236098 4.654917 3.720348 47 H 8.327713 8.744632 10.467190 8.689948 6.895535 48 H 7.060016 7.484265 8.597884 7.016984 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805972 4.352056 6.840915 4.573873 5.043307 22 C 6.693528 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943455 7.846106 1.474391 9.299761 9.217415 25 C 4.956724 4.416602 7.272377 5.641806 5.158814 26 C 9.162227 9.209600 2.517896 10.531440 10.576825 27 C 8.138294 7.622348 2.489575 9.448133 8.999690 28 C 10.356834 10.203582 3.790191 11.719910 11.585259 29 C 9.459654 8.791316 3.771811 10.753238 10.159590 30 C 10.498892 10.024468 4.287608 11.829376 11.404246 31 C 11.845393 11.243215 5.719866 13.162129 12.614280 32 H 2.750438 3.860001 4.323020 3.979188 4.826950 33 H 4.150026 4.513187 3.632501 5.486136 5.771246 34 H 2.901653 4.138220 4.797321 4.180592 5.133444 35 H 4.585684 3.871387 4.122717 5.609730 5.026197 36 H 3.396503 3.027139 5.370721 4.181595 3.873806 37 H 4.567154 4.653687 4.315409 5.530938 5.601406 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727553 4.830875 7.113649 4.420540 5.399415 43 H 7.614369 8.389059 2.218597 8.953260 9.637651 44 H 5.848150 4.977509 7.979141 6.432624 5.630219 45 H 9.289905 9.603796 2.749820 10.659577 10.943631 46 H 7.373686 6.661015 2.676362 8.640308 8.028275 47 H 11.289511 11.234501 4.665269 12.660543 12.614377 48 H 9.794307 8.868634 4.638838 11.034998 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808639 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706256 7.934615 0.000000 26 C 8.868934 3.039611 11.152166 1.406588 9.066605 27 C 7.936416 3.785970 9.804169 1.406209 7.702170 28 C 9.889264 4.425659 12.257750 2.431607 9.869687 29 C 9.059460 4.970882 11.040477 2.431449 8.628025 30 C 9.982950 5.237013 12.215370 2.813405 9.676549 31 C 11.200047 6.645678 13.488119 4.245679 10.739950 32 H 4.987355 4.229479 4.849481 5.704779 6.083195 33 H 3.211532 3.872676 6.152169 4.639159 3.882418 34 H 2.657685 4.647861 5.123997 6.047191 4.151559 35 H 6.444107 4.884759 5.766841 4.929721 6.572525 36 H 6.206066 5.795437 4.357342 6.425137 6.646284 37 H 7.052038 4.632483 5.965931 5.385461 7.644048 38 H 3.708979 5.719579 5.165676 5.633065 3.180315 39 H 4.731570 7.338947 3.378339 7.478492 4.354885 40 H 5.081561 8.537164 2.164755 10.008285 6.384889 41 H 5.827952 9.486181 2.145993 9.897098 5.629580 42 H 1.080824 6.995116 5.199193 8.199061 3.155421 43 H 7.676022 1.079824 9.863068 2.953293 8.538010 44 H 3.141001 8.543573 6.308618 8.499108 1.081058 45 H 9.047011 2.742928 11.397146 2.166785 9.472314 46 H 7.318678 4.048891 8.898926 2.148982 6.977337 47 H 10.750892 5.085911 13.248465 3.414307 10.791234 48 H 9.363676 5.911744 11.191074 3.414182 8.700726 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101100 7.537016 8.417767 33 H 5.737474 4.919905 6.828988 6.155793 7.016898 34 H 7.088886 6.485708 8.300295 7.790058 8.618195 35 H 6.265263 4.727611 7.209801 5.916497 7.067703 36 H 7.719044 6.400120 8.782344 7.643948 8.757381 37 H 6.542010 5.591779 7.647017 6.848314 7.788457 38 H 6.968480 5.261082 7.813475 6.331174 7.543009 39 H 8.871366 7.075456 9.757754 8.151952 9.444711 40 H 11.180758 10.266055 12.418312 11.598639 12.618271 41 H 11.281331 9.550884 12.218186 10.634125 11.930879 42 H 9.191317 8.490152 10.293130 9.670335 10.518891 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628229 8.115837 10.317760 8.917044 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268787 0.000000 34 H 9.977623 2.631077 1.779306 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558130 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774249 38 H 8.706555 4.050764 2.605249 3.473452 3.495095 39 H 10.594615 4.317732 4.553259 4.597395 3.562717 40 H 13.977864 4.505864 6.160836 4.659638 6.480029 41 H 13.078828 5.804859 6.626887 6.134030 5.586652 42 H 11.782960 4.949542 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723454 5.438740 5.937393 44 H 10.961307 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949260 7.117142 6.727732 46 H 4.607560 5.584862 4.428588 5.976721 3.873372 47 H 2.679847 8.980371 7.719604 9.141919 8.228039 48 H 2.681615 8.062942 6.639342 8.306961 6.133117 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986712 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468259 7.227327 4.536299 5.386983 4.711028 43 H 6.827230 5.587352 6.720140 8.402110 9.377418 44 H 7.336353 8.394760 3.707971 4.753274 7.210394 45 H 8.027502 6.749916 7.501772 9.376935 11.219760 46 H 5.571651 4.982008 4.346212 6.057597 9.511337 47 H 9.767176 8.559476 8.845154 10.815275 13.320754 48 H 7.890379 7.263315 6.407465 8.122894 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532542 7.670423 0.000000 44 H 5.916976 4.170808 9.359743 0.000000 45 H 11.718430 9.246696 2.269492 10.116247 0.000000 46 H 8.533409 7.937002 4.799434 7.367468 4.300682 47 H 13.268790 11.107467 4.719934 11.245540 2.456075 48 H 10.577487 10.065082 6.354229 8.869324 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062694843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000001121 -0.000000754 2 9 0.000000156 -0.000001119 -0.000000230 3 9 -0.000000132 -0.000000026 -0.000000132 4 8 -0.000000115 0.000000439 0.000000176 5 7 -0.000000478 -0.000000492 0.000001390 6 7 0.000000056 -0.000000059 -0.000000385 7 7 -0.000000029 0.000000050 0.000001175 8 7 -0.000000196 -0.000000924 0.000001983 9 7 -0.000000313 0.000001472 0.000000119 10 6 -0.000000059 -0.000000163 0.000000043 11 6 0.000000097 -0.000000160 -0.000000653 12 6 0.000000015 -0.000000667 0.000000379 13 6 -0.000000065 -0.000000027 -0.000000236 14 6 0.000000174 0.000000328 -0.000001105 15 6 0.000000297 -0.000000277 -0.000000749 16 6 0.000000349 -0.000000526 -0.000000128 17 6 -0.000000059 0.000000480 0.000000206 18 6 0.000000067 -0.000000178 -0.000000580 19 6 -0.000000043 -0.000000607 -0.000000145 20 6 0.000000032 0.000000536 0.000000065 21 6 -0.000000130 -0.000000668 0.000001302 22 6 0.000000252 -0.000000901 -0.000000696 23 6 0.000000148 0.000000025 -0.000000156 24 6 0.000000053 0.000000138 -0.000000457 25 6 -0.000000591 0.000000058 0.000002046 26 6 0.000000083 -0.000000118 -0.000000501 27 6 -0.000000024 0.000000732 -0.000000232 28 6 0.000000010 0.000000244 -0.000000345 29 6 -0.000000125 0.000001044 -0.000000046 30 6 -0.000000169 0.000000851 -0.000000224 31 6 0.000000112 0.000001287 -0.000000130 32 1 0.000000259 -0.000000611 -0.000000765 33 1 -0.000000002 -0.000000517 0.000000534 34 1 0.000000016 -0.000001029 0.000000337 35 1 0.000000081 0.000000756 -0.000000896 36 1 0.000000181 0.000000453 -0.000001093 37 1 0.000000273 0.000000225 -0.000001531 38 1 -0.000000175 0.000000570 0.000000633 39 1 -0.000000164 0.000000879 0.000000250 40 1 0.000000150 -0.000001004 -0.000000246 41 1 -0.000000145 0.000000927 0.000000178 42 1 -0.000000061 -0.000001306 0.000001205 43 1 0.000000312 -0.000001176 -0.000000761 44 1 -0.000000455 0.000000250 0.000002235 45 1 0.000000201 -0.000000566 -0.000000605 46 1 -0.000000048 0.000000889 -0.000000145 47 1 0.000000124 0.000000073 -0.000000402 48 1 -0.000000181 0.000001535 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000051 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -1.27D-11 DEPred=-6.87D-12 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00241 0.00320 0.00483 0.00570 Eigenvalues --- 0.00692 0.00956 0.01233 0.01383 0.01460 Eigenvalues --- 0.01747 0.01833 0.01911 0.01996 0.02018 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02136 0.02146 0.02162 0.02174 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02378 Eigenvalues --- 0.02445 0.02523 0.02828 0.02985 0.03802 Eigenvalues --- 0.04755 0.04880 0.05188 0.05524 0.05603 Eigenvalues --- 0.05619 0.05808 0.05925 0.06433 0.07134 Eigenvalues --- 0.07883 0.08131 0.08256 0.09415 0.12421 Eigenvalues --- 0.14499 0.15059 0.15294 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16015 0.16087 0.16110 0.16307 0.17312 Eigenvalues --- 0.18057 0.18678 0.19830 0.20732 0.21951 Eigenvalues --- 0.22408 0.22671 0.23009 0.23918 0.24069 Eigenvalues --- 0.24228 0.24390 0.24743 0.24948 0.25004 Eigenvalues --- 0.25197 0.25537 0.25763 0.25943 0.26493 Eigenvalues --- 0.26870 0.27552 0.28295 0.29117 0.30682 Eigenvalues --- 0.31524 0.31775 0.32774 0.34196 0.34428 Eigenvalues --- 0.34540 0.34652 0.34676 0.34828 0.35148 Eigenvalues --- 0.35231 0.35430 0.35462 0.35514 0.35543 Eigenvalues --- 0.35628 0.35686 0.35721 0.35936 0.36096 Eigenvalues --- 0.36111 0.40851 0.41199 0.41254 0.41895 Eigenvalues --- 0.42638 0.42809 0.43849 0.44278 0.45351 Eigenvalues --- 0.45569 0.46125 0.46457 0.46884 0.47146 Eigenvalues --- 0.47214 0.47965 0.48599 0.49388 0.50960 Eigenvalues --- 0.51522 0.53142 0.53585 0.54750 0.59313 Eigenvalues --- 0.62479 0.63722 1.25534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.82364831D-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= 1.04933515D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005146 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90958 0.00000 0.00000 0.00000 0.00000 -0.90957 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97311 -0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80531 0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24237 -0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 0.00000 0.00000 0.00000 0.00000 1.18470 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D38 -0.87884 -0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 -0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00132 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21213 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 -2.13129 D66 0.97381 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0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00090 D86 -3.13664 -0.00000 0.00000 -0.00001 -0.00001 -3.13665 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00001 -0.00001 0.00083 D89 -3.05833 -0.00000 0.00000 -0.00009 -0.00009 -3.05841 D90 0.08419 -0.00000 0.00000 -0.00009 -0.00009 0.08410 D91 0.08755 -0.00000 0.00000 -0.00009 -0.00009 0.08746 D92 -3.05312 -0.00000 0.00000 -0.00009 -0.00009 -3.05321 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00001 -0.00001 -3.13688 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13130 D105 3.13760 0.00000 0.00000 0.00001 0.00001 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13324 D112 -0.00527 0.00000 0.00000 0.00001 0.00001 -0.00526 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00262 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.992892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798332 2.573583 2 9 0 -3.572326 -1.095918 1.759664 3 9 0 -7.055163 -1.116395 -1.391832 4 8 0 -0.881665 0.251775 -1.296565 5 7 0 -2.100863 2.061810 0.695113 6 7 0 1.546231 -1.029833 0.246290 7 7 0 -1.783328 2.763939 -0.428270 8 7 0 -3.431126 3.812770 0.715511 9 7 0 8.647348 1.037861 -1.643444 10 6 0 -1.568006 -0.225718 -0.156632 11 6 0 -0.895568 -1.586823 0.253530 12 6 0 -1.421188 0.808177 0.996144 13 6 0 -3.056807 -0.467982 -0.479440 14 6 0 -0.814545 -2.554454 -0.941487 15 6 0 0.474557 -1.415539 0.869717 16 6 0 -3.985490 -0.887743 0.477577 17 6 0 -3.549154 -0.280398 -1.777048 18 6 0 2.658455 -1.001100 1.070188 19 6 0 -5.327561 -1.112581 0.206101 20 6 0 -4.888650 -0.493066 -2.102011 21 6 0 -3.084927 2.704275 1.356101 22 6 0 2.416296 -1.385635 2.367680 23 6 0 -5.756780 -0.905716 -1.099521 24 6 0 3.951663 -0.572755 0.506306 25 6 0 -2.611861 3.799156 -0.368118 26 6 0 5.139236 -0.613935 1.258943 27 6 0 4.010826 -0.107363 -0.819340 28 6 0 6.345888 -0.201090 0.711897 29 6 0 5.213365 0.307354 -1.376635 30 6 0 6.392708 0.264624 -0.614118 31 6 0 7.636231 0.691112 -1.182598 32 1 0 -1.540982 -2.026103 1.019263 33 1 0 -0.359504 1.019329 1.139404 34 1 0 -1.841204 0.425644 1.925556 35 1 0 -0.158878 -2.148429 -1.712457 36 1 0 -1.805014 -2.721170 -1.371839 37 1 0 -0.415314 -3.518356 -0.614502 38 1 0 -1.052806 1.212447 -1.364466 39 1 0 -2.850144 0.033533 -2.542590 40 1 0 -6.007876 -1.435813 0.984253 41 1 0 -5.258282 -0.344609 -3.109979 42 1 0 -3.504662 2.338129 2.282351 43 1 0 3.104589 -1.445441 3.197557 44 1 0 -2.617177 4.566079 -1.130016 45 1 0 5.127220 -0.976964 2.281029 46 1 0 3.098168 -0.075301 -1.402152 47 1 0 7.255139 -0.238483 1.301793 48 1 0 5.246868 0.665849 -2.399713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457577 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155351 3.642762 6.245111 2.954565 0.000000 6 N 2.575860 5.338004 8.756421 3.149222 4.802187 7 N 6.021773 4.783938 6.616471 2.806759 1.362279 8 N 7.242192 5.020499 6.470797 4.819636 2.199063 9 N 9.388164 12.862915 15.851592 9.567672 11.047234 10 C 3.913735 2.906327 5.694551 1.413687 2.498438 11 C 2.854353 3.110380 6.392897 2.404876 3.867849 12 C 3.743283 2.972530 6.414677 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432485 2.948432 14 C 3.922589 4.126609 6.419980 2.829400 5.063888 15 C 1.768499 4.155890 7.867705 3.051566 4.330731 16 C 5.261364 1.363008 3.601370 3.752307 3.506993 17 C 6.304468 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269529 10.021437 4.438881 5.672143 19 C 6.561743 2.344075 2.353298 4.887275 4.552743 20 C 7.443155 4.124157 2.363614 4.154451 4.703515 21 C 6.040735 3.852517 6.157226 4.231519 1.348350 22 C 1.725421 6.026376 10.193869 5.194647 5.923435 23 C 7.528232 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645588 11.182517 5.224103 6.603761 25 C 7.163254 5.423256 6.704742 4.054566 2.099989 26 C 4.729097 8.739241 12.489293 6.597828 7.739287 27 C 4.998043 8.070482 11.126635 4.928812 6.659701 28 C 6.106560 10.013465 13.596015 7.515087 8.744633 29 C 6.318790 9.433658 12.350873 6.095810 7.801807 30 C 6.798242 10.333819 13.540949 7.306326 8.779790 31 C 8.226544 11.725277 14.803645 8.529980 10.010775 32 H 2.780858 2.353676 6.086636 3.314587 4.138789 33 H 3.351897 3.896308 7.469961 2.606863 2.077618 34 H 3.478408 2.310726 6.369326 3.366453 2.063602 35 H 4.396070 4.981468 6.980447 2.540938 5.224348 36 H 4.792159 3.946029 5.489970 3.113943 5.218881 37 H 3.806425 4.633745 7.103608 3.859608 5.974480 38 H 5.276016 4.629980 6.438365 0.978157 2.462054 39 H 6.520610 4.506284 4.508743 2.339896 3.893334 40 H 6.955269 2.578507 2.616221 5.859021 5.251830 41 H 8.399978 5.207719 2.603165 4.774821 5.498988 42 H 5.943773 3.474257 6.167610 4.903226 2.136897 43 H 2.457793 6.838925 11.153086 6.242427 6.757201 44 H 8.098452 6.428123 7.214900 4.653274 3.141503 45 H 4.459626 8.715966 12.724771 7.100400 7.999654 46 H 4.926665 7.452128 10.206572 3.994646 5.999641 47 H 6.805867 10.871009 14.588047 8.555665 9.653714 48 H 7.141064 9.908704 12.471254 6.240778 8.094184 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642133 12.615639 0.000000 10 C 3.241515 3.009684 4.532244 10.400034 0.000000 11 C 2.504530 4.492449 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411321 1.555438 13 C 4.693646 3.474145 4.460142 11.857897 1.542538 14 C 3.050990 5.430214 7.080514 10.145190 2.570352 15 C 1.298428 4.924515 6.527891 8.895485 2.577040 16 C 5.538377 4.359455 4.739067 12.953581 2.585483 17 C 5.533398 3.768995 4.793830 12.268265 2.560016 18 C 1.384441 6.012514 7.770594 6.883895 4.468699 19 C 6.874407 5.290691 5.302362 14.259849 3.879736 20 C 6.870977 4.801303 5.348180 13.630014 3.857804 21 C 6.051683 2.209457 1.326262 12.223767 3.629638 22 C 2.320325 6.532468 7.996589 7.796695 4.857183 23 C 7.427016 5.450254 5.564811 14.544836 4.347098 24 C 2.462242 6.700528 8.589655 5.409710 5.570159 25 C 6.402059 1.327313 1.358541 11.662804 4.163409 26 C 3.756079 7.885342 9.661374 4.843463 6.865979 27 C 2.839145 6.478389 8.550196 4.846445 5.619302 28 C 4.892884 8.727859 10.568874 3.518430 7.961449 29 C 4.227272 7.475822 9.559929 3.520947 6.910830 30 C 5.089623 8.551531 10.529244 2.596307 7.988911 31 C 6.487794 9.674384 11.654783 1.164033 9.306512 32 H 3.334805 5.009849 6.144701 10.967222 2.150546 33 H 2.937438 2.743819 4.173472 9.426981 2.165717 34 H 4.051304 3.318353 3.932517 11.096048 2.198731 35 H 2.827603 5.330978 7.220702 9.365192 2.846586 36 H 4.087762 5.565717 7.049372 11.111073 2.785710 37 H 3.283499 6.432213 8.038001 10.195571 3.518495 38 H 3.791747 1.953779 4.091991 9.705736 1.947463 39 H 5.313822 3.614355 5.023485 11.576245 2.721008 40 H 7.600917 6.122086 5.853160 15.093027 4.741139 41 H 7.618101 5.378656 5.937733 14.050925 4.728058 42 H 6.403143 3.239100 2.152896 12.836430 4.033930 43 H 3.363212 7.399813 8.747852 7.766870 5.879750 44 H 7.109319 2.106054 2.153128 11.815306 5.000955 45 H 4.119034 8.312059 9.931651 5.643785 7.164678 46 H 2.457031 5.730509 7.888807 5.664870 4.831886 47 H 5.859348 9.679956 11.443455 3.498817 8.942878 48 H 4.855037 7.596857 9.742450 3.503370 7.229718 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924850 3.897258 2.497874 0.000000 16 C 3.175930 3.117803 1.398046 3.853124 4.508255 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463457 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874759 5.847799 20 C 4.763359 4.828570 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665136 6.171530 5.466202 22 C 3.934279 4.628197 6.237230 4.770226 2.452577 23 C 5.091762 5.111418 2.804633 5.212389 6.554951 24 C 4.958616 5.569061 7.078229 5.360967 3.596195 25 C 5.686905 3.496408 4.291718 6.627779 6.184760 26 C 6.194855 6.717934 8.379642 6.637395 4.749031 27 C 5.235699 5.800083 7.084985 5.411781 4.131517 28 C 7.387086 7.837531 9.481623 7.716462 5.997692 29 C 6.600334 7.063866 8.354750 6.686927 5.520032 30 C 7.569652 7.996585 9.478828 7.745893 6.328445 31 C 8.946677 9.316515 10.778635 9.055795 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587850 34 H 2.782072 1.089290 2.839061 4.260862 3.141258 35 H 2.173296 4.203744 3.569625 1.090481 2.757896 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723347 38 H 3.237059 2.423142 2.761002 3.798055 3.772363 39 H 3.776799 3.894178 2.133264 3.661266 4.979687 40 H 5.166475 5.106206 3.433352 5.650710 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131154 2.887204 3.962616 6.447266 5.649757 43 H 4.968756 5.514316 7.241446 5.806996 3.512378 44 H 6.537304 4.480265 5.094929 7.347585 7.024067 45 H 6.384093 6.907916 8.652025 6.941012 4.881743 46 H 4.579946 5.192007 6.236129 4.654861 3.720344 47 H 8.327719 8.744574 10.467172 8.689984 6.895538 48 H 7.060010 7.484322 8.597909 7.016943 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867355 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202422 2.429778 0.000000 21 C 3.805971 4.352057 6.840905 4.573871 5.043307 22 C 6.693523 7.347579 1.374771 8.044520 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299760 9.217418 25 C 4.956721 4.416601 7.272373 5.641801 5.158810 26 C 9.162212 9.209594 2.517897 10.531428 10.576820 27 C 8.138307 7.622364 2.489576 9.448146 8.999705 28 C 10.356822 10.203577 3.790192 11.719900 11.585257 29 C 9.459666 8.791332 3.771811 10.753250 10.159604 30 C 10.498892 10.024474 4.287609 11.829377 11.404252 31 C 11.845394 11.243222 5.719867 13.162131 12.614287 32 H 2.750437 3.859999 4.323019 3.979188 4.826949 33 H 4.150026 4.513186 3.632492 5.486136 5.771246 34 H 2.901653 4.138220 4.797309 4.180592 5.133445 35 H 4.585688 3.871393 4.122721 5.609736 5.026204 36 H 3.396508 3.027142 5.370724 4.181602 3.873811 37 H 4.567156 4.653690 4.315415 5.530941 5.601410 38 H 4.050253 2.937782 4.959918 5.113312 4.262211 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155725 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830878 7.113635 4.420540 5.399418 43 H 7.614364 8.389059 2.218598 8.953254 9.637651 44 H 5.848146 4.977506 7.979140 6.432618 5.630214 45 H 9.289880 9.603783 2.749822 10.659557 10.943621 46 H 7.373713 6.661043 2.676362 8.640332 8.028299 47 H 11.289492 11.234490 4.665269 12.660527 12.614370 48 H 9.794329 8.868658 4.638838 11.035018 10.205902 21 22 23 24 25 21 C 0.000000 22 C 6.929222 0.000000 23 C 5.118683 8.891062 0.000000 24 C 7.808628 2.546142 9.845984 0.000000 25 C 2.096542 7.723278 5.706250 7.934612 0.000000 26 C 8.868868 3.039609 11.152160 1.406588 9.066544 27 C 7.936470 3.785974 9.804182 1.406209 7.702238 28 C 9.889207 4.425659 12.257745 2.431608 9.869633 29 C 9.059510 4.970885 11.040490 2.431450 8.628091 30 C 9.982947 5.237015 12.215374 2.813406 9.676554 31 C 11.200046 6.645681 13.488124 4.245679 10.739958 32 H 4.987354 4.229478 4.849481 5.704779 6.083194 33 H 3.211531 3.872671 6.152168 4.639149 3.882419 34 H 2.657685 4.647850 5.123997 6.047179 4.151559 35 H 6.444110 4.884761 5.766848 4.929726 6.572529 36 H 6.206069 5.795439 4.357349 6.425141 6.646286 37 H 7.052038 4.632486 5.965935 5.385468 7.644050 38 H 3.708983 5.719582 5.165673 5.633067 3.180318 39 H 4.731573 7.338949 3.378339 7.478497 4.354885 40 H 5.081558 8.537158 2.164755 10.008283 6.384883 41 H 5.827953 9.486181 2.145993 9.897103 5.629577 42 H 1.080824 6.995102 5.199195 8.199047 3.155421 43 H 7.676015 1.079824 9.863065 2.953295 8.538012 44 H 3.141000 8.543573 6.308612 8.499107 1.081058 45 H 9.046898 2.742923 11.397133 2.166786 9.472206 46 H 7.318788 4.048896 8.898948 2.148982 6.977469 47 H 10.750802 5.085910 13.248455 3.414307 10.791146 48 H 9.363767 5.911748 11.191094 3.414182 8.700840 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832056 6.155047 8.101103 7.537013 8.417767 33 H 5.737420 4.919948 6.828943 6.155829 7.016893 34 H 7.088839 6.485738 8.300255 7.790083 8.618189 35 H 6.265293 4.727582 7.209826 5.916472 7.067704 36 H 7.719071 6.400096 8.782366 7.643927 8.757382 37 H 6.542055 5.591739 7.647054 6.848279 7.788459 38 H 6.968453 5.261124 7.813453 6.331212 7.543015 39 H 8.871362 7.075475 9.757752 8.151969 9.444719 40 H 11.180745 10.266066 12.418301 11.598650 12.618271 41 H 11.281330 9.550899 12.218187 10.634140 11.930887 42 H 9.191248 8.490199 10.293071 9.670379 10.518883 43 H 2.930771 4.329801 4.270004 5.333147 5.316476 44 H 9.628168 8.115910 10.317707 8.917116 9.997335 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268789 0.000000 34 H 9.977618 2.631076 1.779307 0.000000 35 H 8.313089 3.063898 4.267089 4.763529 0.000000 36 H 10.040746 2.504036 4.731508 4.558131 1.775899 37 H 9.103281 2.482567 4.865170 4.903080 1.774250 38 H 8.706562 4.050764 2.605250 3.473453 3.495095 39 H 10.594623 4.317731 4.553258 4.597395 3.562722 40 H 13.977865 4.505864 6.160836 4.659639 6.480035 41 H 13.078837 5.804859 6.626885 6.134030 5.586659 42 H 11.782955 4.949541 3.596886 2.559687 6.876189 43 H 6.654803 5.163668 4.723455 5.438732 5.937394 44 H 10.961319 7.016727 4.777740 5.204024 7.174057 45 H 4.590678 6.867144 5.949170 7.117064 6.727784 46 H 4.607560 5.584854 4.428680 5.976786 3.873305 47 H 2.679847 8.980377 7.719537 9.141860 8.228077 48 H 2.681615 8.062935 6.639406 8.307010 6.133072 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832115 0.000000 39 H 3.170385 4.718244 2.451170 0.000000 40 H 4.986719 6.178168 6.089539 4.956700 0.000000 41 H 4.538088 6.305110 4.812200 2.502809 4.302947 42 H 6.468262 7.227327 4.536302 5.386986 4.711027 43 H 6.827229 5.587351 6.720146 8.402112 9.377411 44 H 7.336354 8.394762 3.707974 4.753274 7.210387 45 H 8.027550 6.749997 7.501725 9.376925 11.219739 46 H 5.571600 4.981925 4.346297 6.057627 9.511359 47 H 9.767211 8.559533 8.845117 10.815268 13.320736 48 H 7.890340 7.263253 6.407527 8.122920 11.938906 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532543 7.670412 0.000000 44 H 5.916971 4.170808 9.359748 0.000000 45 H 11.718425 9.246580 2.269478 10.116138 0.000000 46 H 8.533431 7.937101 4.799443 7.367607 4.300682 47 H 13.268787 11.107374 4.719930 11.245450 2.456074 48 H 10.577508 10.065165 6.354238 8.869450 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061802500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2482 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000001071 -0.000000731 2 9 0.000000197 -0.000001124 -0.000000257 3 9 0.000000079 0.000000010 -0.000000122 4 8 -0.000000115 0.000000536 0.000000194 5 7 0.000000079 -0.000000494 0.000000865 6 7 -0.000000013 -0.000000033 -0.000000351 7 7 -0.000000556 0.000000082 0.000001426 8 7 -0.000000409 -0.000000403 0.000001750 9 7 -0.000000201 0.000001520 0.000000085 10 6 0.000000077 -0.000000032 0.000000152 11 6 0.000000248 -0.000000266 -0.000000657 12 6 -0.000000002 -0.000000567 0.000000429 13 6 0.000000130 -0.000000109 0.000000312 14 6 0.000000135 0.000000425 -0.000000987 15 6 0.000000096 -0.000000266 -0.000000843 16 6 -0.000000096 -0.000000608 -0.000000204 17 6 -0.000000148 0.000000528 -0.000000124 18 6 0.000000399 -0.000000221 -0.000000446 19 6 -0.000000034 -0.000000528 -0.000000495 20 6 -0.000000274 0.000000464 0.000000060 21 6 -0.000000177 -0.000001030 0.000001531 22 6 0.000000175 -0.000000840 -0.000000825 23 6 0.000000157 -0.000000081 0.000000323 24 6 0.000000063 0.000000062 -0.000000391 25 6 -0.000000057 -0.000000234 0.000001870 26 6 0.000000066 -0.000000058 -0.000000644 27 6 -0.000000114 0.000000658 -0.000000013 28 6 -0.000000060 0.000000173 -0.000000336 29 6 -0.000000182 0.000001127 -0.000000135 30 6 -0.000000054 0.000000787 0.000000029 31 6 0.000000068 0.000001274 -0.000000164 32 1 0.000000220 -0.000000648 -0.000000786 33 1 -0.000000102 -0.000000532 0.000000510 34 1 0.000000037 -0.000001056 0.000000361 35 1 0.000000119 0.000000764 -0.000000948 36 1 0.000000120 0.000000446 -0.000001133 37 1 0.000000290 0.000000218 -0.000001540 38 1 -0.000000145 0.000000530 0.000000672 39 1 -0.000000072 0.000000908 0.000000141 40 1 0.000000275 -0.000000953 -0.000000339 41 1 -0.000000111 0.000000938 0.000000142 42 1 -0.000000204 -0.000001402 0.000001441 43 1 0.000000291 -0.000001158 -0.000000793 44 1 -0.000000516 0.000000291 0.000002265 45 1 0.000000201 -0.000000614 -0.000000669 46 1 -0.000000097 0.000000946 -0.000000184 47 1 0.000000079 0.000000045 -0.000000472 48 1 -0.000000171 0.000001594 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002265 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000074 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 6.68D-11 DEPred=-1.99D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00113 0.00242 0.00308 0.00479 0.00602 Eigenvalues --- 0.00680 0.00958 0.01233 0.01388 0.01458 Eigenvalues --- 0.01748 0.01832 0.01912 0.01996 0.02018 Eigenvalues --- 0.02081 0.02090 0.02109 0.02124 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02383 Eigenvalues --- 0.02444 0.02525 0.02832 0.02999 0.03803 Eigenvalues --- 0.04736 0.04871 0.05186 0.05524 0.05600 Eigenvalues --- 0.05620 0.05817 0.05932 0.06429 0.07141 Eigenvalues --- 0.07882 0.08126 0.08249 0.09418 0.12423 Eigenvalues --- 0.14484 0.15067 0.15276 0.15980 0.15998 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16009 Eigenvalues --- 0.16025 0.16089 0.16112 0.16298 0.17311 Eigenvalues --- 0.18038 0.18671 0.19970 0.20906 0.21951 Eigenvalues --- 0.22409 0.22684 0.22966 0.23947 0.24046 Eigenvalues --- 0.24219 0.24384 0.24764 0.24980 0.25007 Eigenvalues --- 0.25196 0.25565 0.25769 0.25949 0.26463 Eigenvalues --- 0.26865 0.27528 0.28303 0.29063 0.30687 Eigenvalues --- 0.31499 0.31784 0.32886 0.34276 0.34428 Eigenvalues --- 0.34539 0.34655 0.34683 0.34830 0.35151 Eigenvalues --- 0.35238 0.35434 0.35462 0.35512 0.35539 Eigenvalues --- 0.35621 0.35689 0.35737 0.35966 0.36105 Eigenvalues --- 0.36156 0.40857 0.41190 0.41266 0.41898 Eigenvalues --- 0.42609 0.42921 0.44015 0.44216 0.45278 Eigenvalues --- 0.45576 0.46133 0.46489 0.46915 0.47151 Eigenvalues --- 0.47167 0.47941 0.48683 0.49320 0.50731 Eigenvalues --- 0.51540 0.53075 0.53508 0.54756 0.59397 Eigenvalues --- 0.62281 0.63782 1.25460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-6.38307607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41915 0.58085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 -0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 -0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 -0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 -0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 0.00000 2.06856 A52 2.12159 -0.00000 -0.00000 0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.93048 -0.00000 -0.00000 -0.00000 -0.00000 1.93048 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0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 -0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 -0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 -0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 -0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 -0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 -0.00001 0.00000 -0.00001 3.13413 D5 -2.78591 -0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 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-3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00262 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.618301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798318 2.573594 2 9 0 -3.572328 -1.095914 1.759667 3 9 0 -7.055160 -1.116407 -1.391834 4 8 0 -0.881664 0.251770 -1.296563 5 7 0 -2.100866 2.061813 0.695104 6 7 0 1.546231 -1.029832 0.246295 7 7 0 -1.783327 2.763937 -0.428282 8 7 0 -3.431129 3.812774 0.715488 9 7 0 8.647346 1.037865 -1.643446 10 6 0 -1.568007 -0.225718 -0.156629 11 6 0 -0.895567 -1.586821 0.253539 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554456 -0.941474 15 6 0 0.474558 -1.415533 0.869725 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549152 -0.280406 -1.777048 18 6 0 2.658456 -1.001097 1.070192 19 6 0 -5.327561 -1.112585 0.206101 20 6 0 -4.888648 -0.493078 -2.102011 21 6 0 -3.084932 2.704282 1.356084 22 6 0 2.416298 -1.385625 2.367687 23 6 0 -5.756778 -0.905726 -1.099521 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611858 3.799155 -0.368138 26 6 0 5.139248 -0.613991 1.258924 27 6 0 4.010815 -0.107309 -0.819320 28 6 0 6.345899 -0.201145 0.711877 29 6 0 5.213354 0.307409 -1.376615 30 6 0 6.392707 0.264625 -0.614118 31 6 0 7.636229 0.691115 -1.182599 32 1 0 -1.540982 -2.026099 1.019275 33 1 0 -0.359508 1.019335 1.139405 34 1 0 -1.841210 0.425653 1.925555 35 1 0 -0.158877 -2.148434 -1.712445 36 1 0 -1.805012 -2.721176 -1.371825 37 1 0 -0.415312 -3.518357 -0.614486 38 1 0 -1.052803 1.212442 -1.364467 39 1 0 -2.850141 0.033522 -2.542590 40 1 0 -6.007877 -1.435815 0.984254 41 1 0 -5.258278 -0.344625 -3.109981 42 1 0 -3.504672 2.338141 2.282334 43 1 0 3.104591 -1.445422 3.197564 44 1 0 -2.617172 4.566075 -1.130039 45 1 0 5.127240 -0.977069 2.280992 46 1 0 3.098149 -0.075206 -1.402117 47 1 0 7.255159 -0.238582 1.301757 48 1 0 5.246848 0.665947 -2.399679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155353 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802189 7 N 6.021771 4.783941 6.616475 2.806757 1.362279 8 N 7.242194 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862916 15.851590 9.567670 11.047232 10 C 3.913735 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743285 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040739 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194645 5.923439 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182517 5.224102 6.603765 25 C 7.163254 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739253 12.489297 6.597836 7.739320 27 C 4.998042 8.070475 11.126629 4.928798 6.659671 28 C 6.106560 10.013476 13.596018 7.515094 8.744661 29 C 6.318789 9.433652 12.350867 6.095797 7.801780 30 C 6.798241 10.333821 13.540947 7.306325 8.779792 31 C 8.226543 11.725279 14.803643 8.529978 10.010775 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351896 3.896308 7.469961 2.606864 2.077617 34 H 3.478413 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980444 2.540937 5.224347 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806426 4.633743 7.103606 3.859608 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339897 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943780 3.474261 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242425 6.757203 44 H 8.098451 6.428129 7.214907 4.653272 3.141503 45 H 4.459626 8.715985 12.724777 7.100414 7.999711 46 H 4.926664 7.452113 10.206561 3.994617 5.999579 47 H 6.805867 10.871024 14.588052 8.555677 9.653759 48 H 7.141063 9.908692 12.471245 6.240759 8.094135 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642127 12.615634 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050988 5.430213 7.080513 10.145190 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953581 2.585483 17 C 5.533397 3.768996 4.793828 12.268262 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468701 19 C 6.874408 5.290696 5.302367 14.259849 3.879736 20 C 6.870976 4.801306 5.348180 13.630010 3.857804 21 C 6.051687 2.209457 1.326262 12.223767 3.629637 22 C 2.320325 6.532468 7.996594 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544834 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662796 4.163409 26 C 3.756077 7.885373 9.661415 4.843463 6.865989 27 C 2.839147 6.478351 8.550158 4.846445 5.619291 28 C 4.892883 8.727885 10.568908 3.518430 7.961457 29 C 4.227274 7.475787 9.559893 3.520947 6.910820 30 C 5.089623 8.551528 10.529243 2.596307 7.988911 31 C 6.487795 9.674379 11.654780 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937443 2.743818 4.173471 9.426983 2.165717 34 H 4.051310 3.318353 3.932517 11.096053 2.198730 35 H 2.827601 5.330976 7.220699 9.365192 2.846585 36 H 4.087761 5.565717 7.049371 11.111074 2.785710 37 H 3.283497 6.432212 8.038001 10.195572 3.518495 38 H 3.791745 1.953776 4.091988 9.705730 1.947463 39 H 5.313820 3.614354 5.023481 11.576241 2.721008 40 H 7.600917 6.122091 5.853166 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050921 4.728058 42 H 6.403149 3.239100 2.152896 12.836433 4.033930 43 H 3.363211 7.399811 8.747855 7.766867 5.879750 44 H 7.109317 2.106054 2.153127 11.815295 5.000956 45 H 4.119030 8.312113 9.931721 5.643786 7.164695 46 H 2.457035 5.730435 7.888733 5.664870 4.831863 47 H 5.859346 9.679999 11.443511 3.498818 8.942892 48 H 4.855040 7.596797 9.742385 3.503370 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945569 4.303655 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686905 3.496408 4.291720 6.627778 6.184759 26 C 6.194852 6.717961 8.379650 6.637378 4.749029 27 C 5.235701 5.800063 7.084976 5.411796 4.131518 28 C 7.387084 7.837554 9.481630 7.716449 5.997691 29 C 6.600335 7.063848 8.354742 6.686940 5.520033 30 C 7.569652 7.996588 9.478827 7.745892 6.328445 31 C 8.946678 9.316518 10.778635 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433352 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384088 6.907961 8.652038 6.940982 4.881740 46 H 4.579950 5.191961 6.236112 4.654894 3.720346 47 H 8.327716 8.744609 10.467183 8.689963 6.895536 48 H 7.060014 7.484290 8.597895 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043305 22 C 6.693526 7.347579 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162221 9.209598 2.517896 10.531435 10.576824 27 C 8.138300 7.622356 2.489575 9.448139 8.999697 28 C 10.356830 10.203581 3.790191 11.719906 11.585259 29 C 9.459659 8.791324 3.771811 10.753244 10.159597 30 C 10.498893 10.024472 4.287608 11.829377 11.404250 31 C 11.845394 11.243219 5.719867 13.162131 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567155 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420540 5.399414 43 H 7.614367 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979139 6.432624 5.630218 45 H 9.289895 9.603792 2.749821 10.659569 10.943628 46 H 7.373698 6.661028 2.676362 8.640319 8.028287 47 H 11.289503 11.234497 4.665269 12.660537 12.614375 48 H 9.794317 8.868645 4.638838 11.035008 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808635 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934613 0.000000 26 C 8.868907 3.039610 11.152164 1.406588 9.066578 27 C 7.936438 3.785972 9.804175 1.406209 7.702196 28 C 9.889241 4.425659 12.257748 2.431607 9.869663 29 C 9.059481 4.970883 11.040483 2.431449 8.628051 30 C 9.982949 5.237014 12.215373 2.813406 9.676550 31 C 11.200047 6.645680 13.488122 4.245679 10.739952 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872674 6.152168 4.639156 3.882418 34 H 2.657685 4.647858 5.123995 6.047187 4.151559 35 H 6.444108 4.884760 5.766845 4.929723 6.572526 36 H 6.206067 5.795438 4.357346 6.425139 6.646285 37 H 7.052039 4.632485 5.965933 5.385464 7.644049 38 H 3.708980 5.719579 5.165676 5.633065 3.180316 39 H 4.731569 7.338949 3.378339 7.478495 4.354884 40 H 5.081561 8.537161 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995113 5.199192 8.199057 3.155421 43 H 7.676020 1.079824 9.863067 2.953294 8.538010 44 H 3.141000 8.543572 6.308618 8.499106 1.081058 45 H 9.046965 2.742926 11.397141 2.166785 9.472268 46 H 7.318724 4.048893 8.898936 2.148982 6.977390 47 H 10.750855 5.085911 13.248462 3.414307 10.791196 48 H 9.363713 5.911745 11.191084 3.414182 8.700771 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737452 4.919924 6.828970 6.155809 7.016897 34 H 7.088869 6.485722 8.300280 7.790070 8.618194 35 H 6.265276 4.727599 7.209811 5.916486 7.067704 36 H 7.719056 6.400110 8.782353 7.643939 8.757382 37 H 6.542029 5.591762 7.647033 6.848299 7.788458 38 H 6.968468 5.261099 7.813465 6.331189 7.543011 39 H 8.871365 7.075465 9.757754 8.151960 9.444716 40 H 11.180753 10.266060 12.418308 11.598644 12.618271 41 H 11.281332 9.550892 12.218188 10.634133 11.930883 42 H 9.191290 8.490172 10.293107 9.670354 10.518889 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628202 8.115865 10.317736 8.917071 9.997328 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977623 2.631078 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317733 4.553258 4.597394 3.562720 40 H 13.977865 4.505864 6.160836 4.659637 6.480032 41 H 13.078833 5.804860 6.626886 6.134029 5.586656 42 H 11.782960 4.949544 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723455 5.438739 5.937393 44 H 10.961309 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867138 5.949223 7.117111 6.727754 46 H 4.607560 5.584859 4.428628 5.976749 3.873344 47 H 2.679847 8.980373 7.719577 9.141896 8.228054 48 H 2.681615 8.062939 6.639369 8.306983 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711028 43 H 6.827230 5.587352 6.720141 8.402111 9.377415 44 H 7.336353 8.394761 3.707972 4.753273 7.210395 45 H 8.027522 6.749950 7.501752 9.376932 11.219751 46 H 5.571630 4.981973 4.346247 6.057611 9.511347 47 H 9.767191 8.559500 8.845138 10.815273 13.320747 48 H 7.890362 7.263289 6.407490 8.122907 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916974 4.170808 9.359744 0.000000 45 H 11.718429 9.246650 2.269486 10.116200 0.000000 46 H 8.533420 7.937044 4.799437 7.367523 4.300682 47 H 13.268790 11.107430 4.719932 11.245500 2.456074 48 H 10.577498 10.065117 6.354233 8.869373 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061369225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2280 2118. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000001093 -0.000000824 2 9 0.000000170 -0.000001113 -0.000000291 3 9 -0.000000041 -0.000000015 -0.000000110 4 8 -0.000000101 0.000000530 0.000000221 5 7 -0.000000265 -0.000000390 0.000001115 6 7 0.000000020 0.000000009 -0.000000515 7 7 -0.000000262 -0.000000018 0.000001400 8 7 -0.000000384 -0.000000664 0.000002071 9 7 -0.000000214 0.000001500 0.000000082 10 6 -0.000000051 -0.000000076 0.000000003 11 6 0.000000149 -0.000000209 -0.000000627 12 6 -0.000000033 -0.000000564 0.000000488 13 6 -0.000000048 -0.000000055 -0.000000094 14 6 0.000000169 0.000000355 -0.000001079 15 6 0.000000202 -0.000000343 -0.000000629 16 6 0.000000225 -0.000000550 -0.000000153 17 6 -0.000000036 0.000000472 0.000000180 18 6 0.000000101 -0.000000257 -0.000000550 19 6 0.000000088 -0.000000589 -0.000000126 20 6 -0.000000004 0.000000527 0.000000057 21 6 -0.000000111 -0.000000982 0.000001421 22 6 0.000000226 -0.000000873 -0.000000644 23 6 0.000000026 -0.000000004 -0.000000137 24 6 0.000000106 0.000000130 -0.000000417 25 6 -0.000000277 -0.000000090 0.000001792 26 6 0.000000139 -0.000000111 -0.000000469 27 6 -0.000000024 0.000000738 -0.000000258 28 6 0.000000051 0.000000260 -0.000000402 29 6 -0.000000051 0.000001086 -0.000000075 30 6 -0.000000080 0.000000852 -0.000000191 31 6 -0.000000147 0.000001208 -0.000000023 32 1 0.000000231 -0.000000600 -0.000000798 33 1 -0.000000046 -0.000000552 0.000000523 34 1 0.000000061 -0.000001034 0.000000318 35 1 0.000000088 0.000000749 -0.000000910 36 1 0.000000180 0.000000459 -0.000001086 37 1 0.000000274 0.000000244 -0.000001527 38 1 -0.000000177 0.000000495 0.000000638 39 1 -0.000000171 0.000000879 0.000000225 40 1 0.000000150 -0.000000993 -0.000000282 41 1 -0.000000145 0.000000929 0.000000160 42 1 -0.000000085 -0.000001322 0.000001235 43 1 0.000000288 -0.000001169 -0.000000768 44 1 -0.000000482 0.000000310 0.000002214 45 1 0.000000193 -0.000000569 -0.000000664 46 1 -0.000000082 0.000000900 -0.000000150 47 1 0.000000078 0.000000062 -0.000000433 48 1 -0.000000193 0.000001538 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002214 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000022 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -2.41D-11 DEPred=-2.62D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00241 0.00323 0.00484 0.00573 Eigenvalues --- 0.00695 0.00955 0.01232 0.01385 0.01460 Eigenvalues --- 0.01747 0.01841 0.01912 0.01997 0.02018 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02377 Eigenvalues --- 0.02445 0.02527 0.02829 0.02990 0.03803 Eigenvalues --- 0.04751 0.04877 0.05186 0.05525 0.05601 Eigenvalues --- 0.05619 0.05812 0.05925 0.06432 0.07134 Eigenvalues --- 0.07882 0.08130 0.08246 0.09420 0.12435 Eigenvalues --- 0.14478 0.15107 0.15288 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16020 0.16086 0.16111 0.16319 0.17308 Eigenvalues --- 0.18058 0.18713 0.19914 0.20708 0.21951 Eigenvalues --- 0.22407 0.22673 0.23004 0.23916 0.24066 Eigenvalues --- 0.24221 0.24392 0.24748 0.24960 0.25004 Eigenvalues --- 0.25203 0.25549 0.25764 0.25948 0.26498 Eigenvalues --- 0.26900 0.27573 0.28296 0.29120 0.30695 Eigenvalues --- 0.31519 0.31768 0.32751 0.34217 0.34427 Eigenvalues --- 0.34541 0.34652 0.34682 0.34831 0.35149 Eigenvalues --- 0.35223 0.35432 0.35460 0.35512 0.35541 Eigenvalues --- 0.35631 0.35690 0.35726 0.35938 0.36104 Eigenvalues --- 0.36112 0.40816 0.41152 0.41244 0.41898 Eigenvalues --- 0.42613 0.42813 0.43851 0.44325 0.45386 Eigenvalues --- 0.45591 0.46137 0.46517 0.46889 0.47145 Eigenvalues --- 0.47275 0.48003 0.48649 0.49364 0.50902 Eigenvalues --- 0.51526 0.53173 0.53565 0.54784 0.59403 Eigenvalues --- 0.62577 0.63682 1.25554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.22483439D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82796 0.17204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.246652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798318 2.573593 2 9 0 -3.572328 -1.095916 1.759666 3 9 0 -7.055160 -1.116407 -1.391835 4 8 0 -0.881664 0.251773 -1.296562 5 7 0 -2.100867 2.061813 0.695106 6 7 0 1.546231 -1.029832 0.246294 7 7 0 -1.783329 2.763937 -0.428279 8 7 0 -3.431130 3.812774 0.715493 9 7 0 8.647347 1.037861 -1.643447 10 6 0 -1.568007 -0.225717 -0.156629 11 6 0 -0.895567 -1.586821 0.253538 12 6 0 -1.421193 0.808182 0.996143 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814543 -2.554454 -0.941476 15 6 0 0.474558 -1.415533 0.869724 16 6 0 -3.985490 -0.887744 0.477577 17 6 0 -3.549152 -0.280405 -1.777048 18 6 0 2.658456 -1.001097 1.070191 19 6 0 -5.327561 -1.112585 0.206100 20 6 0 -4.888648 -0.493076 -2.102012 21 6 0 -3.084933 2.704281 1.356088 22 6 0 2.416298 -1.385624 2.367686 23 6 0 -5.756778 -0.905725 -1.099522 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611861 3.799156 -0.368134 26 6 0 5.139246 -0.613981 1.258927 27 6 0 4.010817 -0.107319 -0.819324 28 6 0 6.345898 -0.201136 0.711880 29 6 0 5.213357 0.307398 -1.376620 30 6 0 6.392708 0.264623 -0.614119 31 6 0 7.636231 0.691112 -1.182600 32 1 0 -1.540981 -2.026099 1.019273 33 1 0 -0.359509 1.019335 1.139406 34 1 0 -1.841211 0.425652 1.925556 35 1 0 -0.158877 -2.148431 -1.712447 36 1 0 -1.805012 -2.721173 -1.371827 37 1 0 -0.415311 -3.518355 -0.614489 38 1 0 -1.052804 1.212445 -1.364466 39 1 0 -2.850141 0.033525 -2.542590 40 1 0 -6.007876 -1.435816 0.984252 41 1 0 -5.258278 -0.344622 -3.109982 42 1 0 -3.504672 2.338138 2.282338 43 1 0 3.104591 -1.445423 3.197563 44 1 0 -2.617175 4.566076 -1.130034 45 1 0 5.127237 -0.977050 2.280999 46 1 0 3.098153 -0.075224 -1.402124 47 1 0 7.255156 -0.238566 1.301763 48 1 0 5.246852 0.665927 -2.399686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155352 3.642764 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149221 4.802190 7 N 6.021770 4.783940 6.616474 2.806757 1.362279 8 N 7.242193 5.020504 6.470800 4.819634 2.199063 9 N 9.388164 12.862917 15.851591 9.567671 11.047236 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743284 2.972530 6.414676 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624829 2.762168 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672148 19 C 6.561745 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154451 4.703514 21 C 6.040738 3.852521 6.157227 4.231518 1.348350 22 C 1.725421 6.026380 10.193870 5.194645 5.923439 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182517 5.224102 6.603767 25 C 7.163253 5.423260 6.704747 4.054564 2.099989 26 C 4.729097 8.739252 12.489297 6.597835 7.739317 27 C 4.998042 8.070477 11.126630 4.928801 6.659679 28 C 6.106560 10.013475 13.596017 7.515093 8.744659 29 C 6.318790 9.433654 12.350869 6.095801 7.801788 30 C 6.798242 10.333821 13.540947 7.306326 8.779795 31 C 8.226543 11.725279 14.803644 8.529979 10.010778 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351895 3.896307 7.469961 2.606864 2.077617 34 H 3.478412 2.310726 6.369325 3.366453 2.063602 35 H 4.396071 4.981466 6.980444 2.540937 5.224347 36 H 4.792161 3.946026 5.489967 3.113943 5.218880 37 H 3.806427 4.633743 7.103606 3.859608 5.974480 38 H 5.276012 4.629981 6.438368 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339897 3.893333 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399979 5.207719 2.603164 4.774822 5.498988 42 H 5.943778 3.474261 6.167609 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242425 6.757203 44 H 8.098450 6.428128 7.214906 4.653272 3.141503 45 H 4.459626 8.715982 12.724777 7.100412 7.999703 46 H 4.926664 7.452116 10.206563 3.994623 5.999593 47 H 6.805867 10.871023 14.588051 8.555675 9.653754 48 H 7.141063 9.908695 12.471247 6.240763 8.094148 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642132 12.615639 0.000000 10 C 3.241516 3.009683 4.532244 10.400035 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411325 1.555437 13 C 4.693646 3.474145 4.460143 11.857896 1.542538 14 C 3.050988 5.430213 7.080513 10.145189 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953582 2.585483 17 C 5.533397 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012516 7.770599 6.883894 4.468701 19 C 6.874408 5.290694 5.302367 14.259849 3.879736 20 C 6.870976 4.801305 5.348180 13.630011 3.857804 21 C 6.051687 2.209457 1.326262 12.223771 3.629637 22 C 2.320325 6.532468 7.996593 7.796695 4.857184 23 C 7.427016 5.450256 5.564813 14.544834 4.347098 24 C 2.462242 6.700530 8.589661 5.409710 5.570160 25 C 6.402060 1.327313 1.358541 11.662802 4.163408 26 C 3.756077 7.885369 9.661410 4.843463 6.865988 27 C 2.839147 6.478361 8.550168 4.846445 5.619294 28 C 4.892883 8.727883 10.568905 3.518430 7.961457 29 C 4.227273 7.475797 9.559903 3.520947 6.910823 30 C 5.089623 8.551531 10.529247 2.596307 7.988912 31 C 6.487795 9.674384 11.654785 1.164033 9.306513 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937444 2.743818 4.173471 9.426986 2.165717 34 H 4.051310 3.318353 3.932517 11.096055 2.198731 35 H 2.827600 5.330976 7.220699 9.365191 2.846585 36 H 4.087760 5.565716 7.049371 11.111072 2.785710 37 H 3.283496 6.432211 8.038001 10.195570 3.518495 38 H 3.791745 1.953776 4.091989 9.705733 1.947463 39 H 5.313820 3.614354 5.023482 11.576242 2.721008 40 H 7.600917 6.122090 5.853166 15.093027 4.741138 41 H 7.618100 5.378656 5.937732 14.050922 4.728058 42 H 6.403149 3.239100 2.152896 12.836436 4.033930 43 H 3.363211 7.399811 8.747854 7.766867 5.879750 44 H 7.109318 2.106054 2.153128 11.815302 5.000955 45 H 4.119031 8.312105 9.931711 5.643786 7.164693 46 H 2.457035 5.730451 7.888749 5.664870 4.831868 47 H 5.859347 9.679994 11.443504 3.498818 8.942890 48 H 4.855040 7.596811 9.742401 3.503370 7.229706 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628201 6.237231 4.770226 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569068 7.078230 5.360964 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194853 6.717958 8.379649 6.637381 4.749030 27 C 5.235701 5.800069 7.084978 5.411792 4.131518 28 C 7.387084 7.837552 9.481629 7.716450 5.997692 29 C 6.600335 7.063854 8.354744 6.686936 5.520033 30 C 7.569652 7.996590 9.478828 7.745891 6.328445 31 C 8.946677 9.316520 10.778635 9.055794 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433352 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907955 8.652037 6.940987 4.881740 46 H 4.579950 5.191972 6.236115 4.654887 3.720346 47 H 8.327716 8.744605 10.467182 8.689966 6.895537 48 H 7.060013 7.484298 8.597899 7.016962 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352056 6.840912 4.573874 5.043306 22 C 6.693526 7.347579 1.374771 8.044523 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846109 1.474391 9.299761 9.217417 25 C 4.956724 4.416601 7.272375 5.641806 5.158812 26 C 9.162220 9.209598 2.517896 10.531434 10.576823 27 C 8.138302 7.622358 2.489575 9.448141 8.999699 28 C 10.356829 10.203580 3.790191 11.719906 11.585259 29 C 9.459661 8.791326 3.771811 10.753246 10.159598 30 C 10.498893 10.024472 4.287609 11.829378 11.404250 31 C 11.845394 11.243220 5.719867 13.162131 12.614285 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585685 3.871391 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830876 7.113644 4.420541 5.399416 43 H 7.614367 8.389060 2.218597 8.953257 9.637651 44 H 5.848150 4.977507 7.979140 6.432623 5.630217 45 H 9.289893 9.603790 2.749821 10.659567 10.943627 46 H 7.373701 6.661031 2.676362 8.640321 8.028289 47 H 11.289502 11.234496 4.665269 12.660536 12.614374 48 H 9.794320 8.868648 4.638838 11.035010 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808636 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706254 7.934615 0.000000 26 C 8.868903 3.039610 11.152163 1.406588 9.066574 27 C 7.936447 3.785972 9.804177 1.406209 7.702207 28 C 9.889237 4.425659 12.257748 2.431607 9.869661 29 C 9.059490 4.970884 11.040485 2.431450 8.628062 30 C 9.982952 5.237014 12.215373 2.813406 9.676554 31 C 11.200051 6.645680 13.488123 4.245679 10.739957 32 H 4.987356 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872674 6.152168 4.639157 3.882418 34 H 2.657685 4.647857 5.123996 6.047188 4.151559 35 H 6.444108 4.884760 5.766844 4.929723 6.572526 36 H 6.206068 5.795438 4.357345 6.425139 6.646285 37 H 7.052039 4.632485 5.965933 5.385464 7.644049 38 H 3.708981 5.719579 5.165676 5.633066 3.180316 39 H 4.731570 7.338949 3.378339 7.478496 4.354884 40 H 5.081561 8.537161 2.164755 10.008284 6.384889 41 H 5.827951 9.486181 2.145993 9.897101 5.629578 42 H 1.080824 6.995111 5.199193 8.199057 3.155421 43 H 7.676020 1.079824 9.863066 2.953294 8.538010 44 H 3.141000 8.543572 6.308617 8.499108 1.081058 45 H 9.046955 2.742925 11.397140 2.166785 9.472259 46 H 7.318738 4.048894 8.898938 2.148982 6.977407 47 H 10.750849 5.085910 13.248461 3.414307 10.791190 48 H 9.363727 5.911746 11.191086 3.414182 8.700787 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737449 4.919931 6.828968 6.155816 7.016899 34 H 7.088865 6.485727 8.300278 7.790075 8.618196 35 H 6.265278 4.727595 7.209813 5.916482 7.067703 36 H 7.719058 6.400107 8.782354 7.643936 8.757381 37 H 6.542032 5.591756 7.647035 6.848294 7.788457 38 H 6.968466 5.261104 7.813463 6.331195 7.543013 39 H 8.871365 7.075467 9.757754 8.151962 9.444716 40 H 11.180752 10.266061 12.418307 11.598646 12.618272 41 H 11.281331 9.550893 12.218187 10.634134 11.930884 42 H 9.191284 8.490180 10.293103 9.670362 10.518891 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628198 8.115876 10.317734 8.917083 9.997333 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977625 2.631077 1.779307 0.000000 35 H 8.313088 3.063898 4.267090 4.763530 0.000000 36 H 10.040745 2.504037 4.731509 4.558131 1.775899 37 H 9.103279 2.482567 4.865171 4.903081 1.774250 38 H 8.706560 4.050764 2.605249 3.473452 3.495094 39 H 10.594620 4.317732 4.553258 4.597394 3.562720 40 H 13.977866 4.505864 6.160836 4.659637 6.480031 41 H 13.078834 5.804860 6.626886 6.134029 5.586656 42 H 11.782963 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723455 5.438738 5.937394 44 H 10.961315 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867139 5.949216 7.117105 6.727759 46 H 4.607560 5.584858 4.428640 5.976758 3.873336 47 H 2.679847 8.980374 7.719572 9.141892 8.228058 48 H 2.681615 8.062938 6.639379 8.306991 6.133092 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386983 4.711029 43 H 6.827230 5.587352 6.720141 8.402111 9.377414 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027527 6.749957 7.501747 9.376931 11.219749 46 H 5.571624 4.981963 4.346257 6.057614 9.511350 47 H 9.767194 8.559504 8.845135 10.815272 13.320745 48 H 7.890357 7.263281 6.407498 8.122909 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670419 0.000000 44 H 5.916973 4.170808 9.359745 0.000000 45 H 11.718428 9.246639 2.269485 10.116191 0.000000 46 H 8.533422 7.937057 4.799438 7.367541 4.300682 47 H 13.268790 11.107423 4.719932 11.245494 2.456074 48 H 10.577499 10.065129 6.354234 8.869391 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061096394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000292 -0.000001090 -0.000000818 2 9 0.000000177 -0.000001116 -0.000000265 3 9 0.000000048 0.000000001 -0.000000096 4 8 -0.000000094 0.000000506 0.000000196 5 7 -0.000000117 -0.000000493 0.000001029 6 7 0.000000099 0.000000011 -0.000000517 7 7 -0.000000317 0.000000061 0.000001412 8 7 -0.000000353 -0.000000586 0.000001948 9 7 -0.000000134 0.000001530 0.000000047 10 6 0.000000012 -0.000000062 0.000000037 11 6 0.000000162 -0.000000208 -0.000000640 12 6 -0.000000033 -0.000000577 0.000000476 13 6 0.000000035 -0.000000059 0.000000012 14 6 0.000000175 0.000000350 -0.000001071 15 6 0.000000140 -0.000000360 -0.000000600 16 6 0.000000042 -0.000000590 -0.000000139 17 6 -0.000000090 0.000000490 0.000000062 18 6 0.000000159 -0.000000244 -0.000000516 19 6 0.000000099 -0.000000564 -0.000000221 20 6 -0.000000108 0.000000499 0.000000078 21 6 -0.000000178 -0.000000913 0.000001430 22 6 0.000000227 -0.000000858 -0.000000710 23 6 0.000000024 -0.000000029 -0.000000042 24 6 0.000000083 0.000000120 -0.000000413 25 6 -0.000000302 -0.000000127 0.000001861 26 6 0.000000148 -0.000000106 -0.000000513 27 6 -0.000000024 0.000000742 -0.000000230 28 6 0.000000045 0.000000270 -0.000000473 29 6 -0.000000007 0.000001092 -0.000000030 30 6 -0.000000003 0.000000863 -0.000000179 31 6 -0.000000346 0.000001140 0.000000061 32 1 0.000000227 -0.000000607 -0.000000793 33 1 -0.000000041 -0.000000552 0.000000521 34 1 0.000000052 -0.000001040 0.000000333 35 1 0.000000097 0.000000757 -0.000000918 36 1 0.000000161 0.000000454 -0.000001096 37 1 0.000000275 0.000000237 -0.000001526 38 1 -0.000000192 0.000000519 0.000000650 39 1 -0.000000127 0.000000897 0.000000195 40 1 0.000000182 -0.000000980 -0.000000307 41 1 -0.000000133 0.000000932 0.000000156 42 1 -0.000000112 -0.000001347 0.000001296 43 1 0.000000284 -0.000001166 -0.000000776 44 1 -0.000000484 0.000000277 0.000002248 45 1 0.000000190 -0.000000589 -0.000000663 46 1 -0.000000084 0.000000917 -0.000000146 47 1 0.000000054 0.000000044 -0.000000446 48 1 -0.000000206 0.000001553 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000022 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= 3.96D-11 DEPred=-1.25D-12 R=-3.17D+01 Trust test=-3.17D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00104 0.00242 0.00309 0.00480 0.00597 Eigenvalues --- 0.00683 0.00957 0.01237 0.01386 0.01459 Eigenvalues --- 0.01748 0.01838 0.01912 0.01997 0.02018 Eigenvalues --- 0.02081 0.02090 0.02110 0.02125 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02250 0.02383 Eigenvalues --- 0.02445 0.02525 0.02832 0.02993 0.03803 Eigenvalues --- 0.04748 0.04881 0.05187 0.05525 0.05601 Eigenvalues --- 0.05619 0.05818 0.05941 0.06429 0.07139 Eigenvalues --- 0.07903 0.08128 0.08247 0.09423 0.12442 Eigenvalues --- 0.14492 0.15139 0.15295 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16027 0.16090 0.16109 0.16303 0.17305 Eigenvalues --- 0.18050 0.18705 0.19965 0.20895 0.21953 Eigenvalues --- 0.22410 0.22688 0.23002 0.23938 0.24062 Eigenvalues --- 0.24221 0.24390 0.24759 0.24974 0.25005 Eigenvalues --- 0.25206 0.25576 0.25766 0.25960 0.26486 Eigenvalues --- 0.26895 0.27525 0.28300 0.29113 0.30699 Eigenvalues --- 0.31524 0.31786 0.32926 0.34258 0.34428 Eigenvalues --- 0.34538 0.34655 0.34682 0.34837 0.35153 Eigenvalues --- 0.35236 0.35430 0.35456 0.35516 0.35542 Eigenvalues --- 0.35627 0.35694 0.35732 0.35947 0.36109 Eigenvalues --- 0.36141 0.40739 0.41183 0.41210 0.41902 Eigenvalues --- 0.42574 0.42852 0.43930 0.44224 0.45352 Eigenvalues --- 0.45590 0.46146 0.46554 0.46913 0.47148 Eigenvalues --- 0.47240 0.47961 0.48692 0.49320 0.50813 Eigenvalues --- 0.51536 0.53094 0.53541 0.54761 0.59437 Eigenvalues --- 0.62484 0.63733 1.25486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.64025267D-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= 1.04300454D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 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2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 -0.00000 0.00000 -0.00000 -0.00000 1.09304 D12 -3.13156 0.00000 0.00000 -0.00000 -0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11964 D14 -2.07550 -0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 -0.00000 0.00000 -0.00000 -0.00000 -0.01691 D16 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D23 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D24 0.00535 0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90958 0.00000 0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 0.00000 0.00000 -0.00000 -0.00000 -2.97311 D33 -2.97728 0.00000 0.00000 -0.00000 -0.00000 -2.97728 D34 -0.80531 -0.00000 0.00000 -0.00000 -0.00000 -0.80531 D35 1.24238 0.00000 0.00000 -0.00000 -0.00000 1.24237 D36 1.18469 0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92652 -0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87884 0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.15574 -0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 -0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 -0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 -0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 0.00000 0.00000 -0.00000 -0.00000 -1.03032 D63 1.96595 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21213 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97381 0.00000 0.00000 -0.00000 -0.00000 0.97381 D67 -0.07133 0.00000 0.00000 -0.00000 -0.00000 -0.07133 D68 3.03378 -0.00000 0.00000 -0.00000 -0.00000 3.03378 D69 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13608 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D78 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13664 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05837 0.00000 0.00000 0.00005 0.00005 -3.05832 D90 0.08414 0.00000 0.00000 0.00005 0.00005 0.08419 D91 0.08750 0.00000 0.00000 0.00005 0.00005 0.08756 D92 -3.05317 0.00000 0.00000 0.00005 0.00005 -3.05312 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.127272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798304 2.573602 2 9 0 -3.572330 -1.095906 1.759669 3 9 0 -7.055157 -1.116417 -1.391838 4 8 0 -0.881662 0.251768 -1.296561 5 7 0 -2.100869 2.061816 0.695098 6 7 0 1.546231 -1.029831 0.246299 7 7 0 -1.783329 2.763936 -0.428289 8 7 0 -3.431134 3.812775 0.715475 9 7 0 8.647344 1.037866 -1.643448 10 6 0 -1.568006 -0.225717 -0.156627 11 6 0 -0.895567 -1.586819 0.253547 12 6 0 -1.421194 0.808186 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941463 15 6 0 0.474558 -1.415528 0.869732 16 6 0 -3.985491 -0.887742 0.477579 17 6 0 -3.549149 -0.280414 -1.777049 18 6 0 2.658457 -1.001094 1.070195 19 6 0 -5.327561 -1.112585 0.206100 20 6 0 -4.888644 -0.493088 -2.102014 21 6 0 -3.084937 2.704285 1.356075 22 6 0 2.416299 -1.385614 2.367692 23 6 0 -5.756776 -0.905733 -1.099524 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611862 3.799154 -0.368150 26 6 0 5.139257 -0.614034 1.258909 27 6 0 4.010807 -0.107269 -0.819305 28 6 0 6.345907 -0.201188 0.711862 29 6 0 5.213345 0.307450 -1.376601 30 6 0 6.392707 0.264625 -0.614119 31 6 0 7.636228 0.691115 -1.182601 32 1 0 -1.540982 -2.026094 1.019283 33 1 0 -0.359510 1.019340 1.139404 34 1 0 -1.841212 0.425660 1.925555 35 1 0 -0.158876 -2.148439 -1.712436 36 1 0 -1.805012 -2.721180 -1.371813 37 1 0 -0.415311 -3.518357 -0.614471 38 1 0 -1.052804 1.212439 -1.364469 39 1 0 -2.850137 0.033512 -2.542591 40 1 0 -6.007878 -1.435813 0.984253 41 1 0 -5.258272 -0.344640 -3.109985 42 1 0 -3.504677 2.338146 2.282326 43 1 0 3.104592 -1.445403 3.197570 44 1 0 -2.617176 4.566071 -1.130054 45 1 0 5.127256 -0.977149 2.280964 46 1 0 3.098134 -0.075134 -1.402091 47 1 0 7.255174 -0.238659 1.301729 48 1 0 5.246833 0.666020 -2.399654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674959 4.289110 6.324005 0.000000 5 N 5.155352 3.642763 6.245113 2.954563 0.000000 6 N 2.575860 5.338008 8.756418 3.149219 4.802191 7 N 6.021770 4.783939 6.616475 2.806757 1.362279 8 N 7.242193 5.020501 6.470800 4.819633 2.199063 9 N 9.388163 12.862917 15.851586 9.567667 11.047233 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743284 2.972530 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922591 4.126607 6.419974 2.829400 5.063887 15 C 1.768499 4.155894 7.867704 3.051563 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506994 17 C 6.304469 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269535 10.021437 4.438878 5.672151 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040739 3.852518 6.157227 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194643 5.923441 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645594 11.182515 5.224100 6.603769 25 C 7.163253 5.423258 6.704748 4.054563 2.099989 26 C 4.729097 8.739263 12.489299 6.597841 7.739346 27 C 4.998041 8.070470 11.126623 4.928786 6.659649 28 C 6.106560 10.013484 13.596019 7.515098 8.744684 29 C 6.318788 9.433647 12.350861 6.095787 7.801760 30 C 6.798240 10.333822 13.540944 7.306322 8.779793 31 C 8.226542 11.725279 14.803640 8.529975 10.010776 32 H 2.780860 2.353677 6.086637 3.314587 4.138789 33 H 3.351895 3.896308 7.469962 2.606863 2.077617 34 H 3.478412 2.310726 6.369327 3.366453 2.063602 35 H 4.396071 4.981466 6.980440 2.540938 5.224347 36 H 4.792161 3.946025 5.489963 3.113945 5.218879 37 H 3.806427 4.633744 7.103603 3.859608 5.974480 38 H 5.276012 4.629980 6.438367 0.978157 2.462052 39 H 6.520609 4.506284 4.508743 2.339897 3.893334 40 H 6.955274 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603164 4.774822 5.498990 42 H 5.943779 3.474257 6.167609 4.903224 2.136897 43 H 2.457794 6.838933 11.153089 6.242422 6.757202 44 H 8.098450 6.428126 7.214906 4.653272 3.141503 45 H 4.459626 8.716000 12.724781 7.100424 7.999754 46 H 4.926663 7.452101 10.206552 3.994594 5.999533 47 H 6.805867 10.871037 14.588055 8.555685 9.653794 48 H 7.141062 9.908683 12.471236 6.240743 8.094100 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642127 12.615636 0.000000 10 C 3.241515 3.009683 4.532243 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570179 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474145 4.460142 11.857893 1.542538 14 C 3.050987 5.430213 7.080512 10.145190 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538378 4.359457 4.739068 12.953580 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012518 7.770603 6.883894 4.468701 19 C 6.874407 5.290694 5.302365 14.259847 3.879736 20 C 6.870974 4.801306 5.348181 13.630006 3.857804 21 C 6.051689 2.209457 1.326262 12.223768 3.629637 22 C 2.320325 6.532469 7.996596 7.796693 4.857184 23 C 7.427015 5.450257 5.564813 14.544831 4.347098 24 C 2.462242 6.700532 8.589665 5.409709 5.570160 25 C 6.402061 1.327313 1.358541 11.662797 4.163408 26 C 3.756076 7.885399 9.661447 4.843462 6.865997 27 C 2.839149 6.478327 8.550133 4.846444 5.619282 28 C 4.892882 8.727909 10.568938 3.518430 7.961464 29 C 4.227275 7.475765 9.559869 3.520946 6.910813 30 C 5.089623 8.551529 10.529247 2.596307 7.988910 31 C 6.487794 9.674380 11.654782 1.164033 9.306510 32 H 3.334805 5.009849 6.144702 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426984 2.165717 34 H 4.051312 3.318353 3.932518 11.096053 2.198731 35 H 2.827599 5.330976 7.220699 9.365192 2.846585 36 H 4.087759 5.565717 7.049370 11.111073 2.785710 37 H 3.283494 6.432211 8.038000 10.195571 3.518495 38 H 3.791745 1.953776 4.091988 9.705729 1.947463 39 H 5.313817 3.614356 5.023483 11.576237 2.721008 40 H 7.600918 6.122089 5.853164 15.093026 4.741138 41 H 7.618096 5.378659 5.937734 14.050915 4.728058 42 H 6.403151 3.239100 2.152896 12.836434 4.033929 43 H 3.363211 7.399809 8.747854 7.766864 5.879749 44 H 7.109319 2.106054 2.153128 11.815296 5.000955 45 H 4.119027 8.312158 9.931776 5.643786 7.164708 46 H 2.457039 5.730384 7.888680 5.664870 4.831845 47 H 5.859345 9.680035 11.443557 3.498817 8.942901 48 H 4.855042 7.596756 9.742341 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853120 4.508257 17 C 3.587689 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463466 5.945568 4.303653 2.231895 19 C 4.457546 4.424165 2.458007 4.874754 5.847800 20 C 4.763357 4.828571 2.447246 4.711096 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554951 24 C 4.958615 5.569070 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194850 6.717981 8.379655 6.637365 4.749028 27 C 5.235703 5.800046 7.084968 5.411807 4.131519 28 C 7.387082 7.837570 9.481634 7.716438 5.997690 29 C 6.600337 7.063834 8.354735 6.686950 5.520034 30 C 7.569651 7.996589 9.478826 7.745891 6.328445 31 C 8.946677 9.316518 10.778633 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839061 4.260863 3.141262 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772360 39 H 3.776798 3.894179 2.133264 3.661262 4.979685 40 H 5.166474 5.106206 3.433352 5.650706 6.483479 41 H 5.647084 5.736938 3.432412 5.415950 7.060474 42 H 5.131155 2.887205 3.962614 6.447264 5.649762 43 H 4.968757 5.514317 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094930 7.347584 7.024065 45 H 6.384083 6.907994 8.652048 6.940959 4.881737 46 H 4.579954 5.191927 6.236097 4.654919 3.720348 47 H 8.327713 8.744634 10.467191 8.689947 6.895535 48 H 7.060017 7.484265 8.597884 7.016985 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805971 4.352056 6.840916 4.573872 5.043307 22 C 6.693528 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943455 7.846106 1.474391 9.299761 9.217415 25 C 4.956723 4.416602 7.272378 5.641805 5.158814 26 C 9.162228 9.209601 2.517896 10.531440 10.576825 27 C 8.138294 7.622348 2.489575 9.448134 8.999690 28 C 10.356835 10.203582 3.790191 11.719910 11.585260 29 C 9.459654 8.791316 3.771811 10.753239 10.159590 30 C 10.498892 10.024469 4.287608 11.829376 11.404246 31 C 11.845393 11.243215 5.719866 13.162129 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632501 5.486136 5.771246 34 H 2.901653 4.138220 4.797321 4.180592 5.133445 35 H 4.585684 3.871387 4.122717 5.609730 5.026197 36 H 3.396503 3.027139 5.370721 4.181595 3.873806 37 H 4.567154 4.653687 4.315409 5.530938 5.601405 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155725 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727553 4.830876 7.113649 4.420539 5.399416 43 H 7.614369 8.389059 2.218597 8.953260 9.637651 44 H 5.848148 4.977508 7.979143 6.432622 5.630219 45 H 9.289906 9.603797 2.749820 10.659578 10.943631 46 H 7.373685 6.661014 2.676362 8.640308 8.028275 47 H 11.289512 11.234501 4.665269 12.660544 12.614377 48 H 9.794307 8.868634 4.638838 11.034999 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808640 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706255 7.934617 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066609 27 C 7.936416 3.785970 9.804169 1.406209 7.702170 28 C 9.889267 4.425659 12.257750 2.431607 9.869691 29 C 9.059460 4.970882 11.040477 2.431449 8.628026 30 C 9.982952 5.237013 12.215371 2.813405 9.676552 31 C 11.200049 6.645678 13.488120 4.245679 10.739953 32 H 4.987355 4.229479 4.849482 5.704779 6.083195 33 H 3.211532 3.872675 6.152169 4.639160 3.882419 34 H 2.657685 4.647860 5.123998 6.047191 4.151559 35 H 6.444107 4.884759 5.766841 4.929721 6.572526 36 H 6.206066 5.795438 4.357342 6.425137 6.646284 37 H 7.052038 4.632484 5.965931 5.385461 7.644048 38 H 3.708980 5.719579 5.165675 5.633066 3.180315 39 H 4.731571 7.338947 3.378339 7.478492 4.354885 40 H 5.081560 8.537164 2.164755 10.008285 6.384887 41 H 5.827953 9.486180 2.145993 9.897098 5.629580 42 H 1.080824 6.995115 5.199193 8.199062 3.155421 43 H 7.676020 1.079824 9.863068 2.953293 8.538009 44 H 3.141001 8.543573 6.308617 8.499110 1.081058 45 H 9.047015 2.742928 11.397147 2.166785 9.472319 46 H 7.318676 4.048891 8.898925 2.148982 6.977335 47 H 10.750896 5.085911 13.248466 3.414307 10.791239 48 H 9.363675 5.911743 11.191074 3.414182 8.700725 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919904 6.828990 6.155793 7.016899 34 H 7.088888 6.485707 8.300296 7.790057 8.618196 35 H 6.265262 4.727612 7.209800 5.916497 7.067702 36 H 7.719043 6.400120 8.782343 7.643949 8.757381 37 H 6.542008 5.591780 7.647015 6.848314 7.788457 38 H 6.968482 5.261082 7.813477 6.331175 7.543010 39 H 8.871366 7.075456 9.757755 8.151952 9.444712 40 H 11.180759 10.266055 12.418313 11.598639 12.618271 41 H 11.281331 9.550884 12.218186 10.634125 11.930879 42 H 9.191319 8.490151 10.293133 9.670335 10.518892 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628234 8.115838 10.317765 8.917045 9.997330 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268788 0.000000 34 H 9.977624 2.631077 1.779306 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504036 4.731509 4.558130 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774249 38 H 8.706557 4.050764 2.605249 3.473452 3.495095 39 H 10.594615 4.317732 4.553259 4.597395 3.562716 40 H 13.977864 4.505865 6.160836 4.659639 6.480029 41 H 13.078828 5.804859 6.626886 6.134031 5.586651 42 H 11.782962 4.949542 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723453 5.438739 5.937394 44 H 10.961311 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949263 7.117144 6.727731 46 H 4.607560 5.584863 4.428586 5.976719 3.873374 47 H 2.679847 8.980371 7.719607 9.141921 8.228037 48 H 2.681615 8.062942 6.639341 8.306960 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986712 6.178164 6.089540 4.956700 0.000000 41 H 4.538082 6.305105 4.812202 2.502809 4.302947 42 H 6.468259 7.227326 4.536299 5.386983 4.711027 43 H 6.827231 5.587353 6.720139 8.402109 9.377418 44 H 7.336353 8.394761 3.707971 4.753275 7.210392 45 H 8.027500 6.749913 7.501775 9.376936 11.219761 46 H 5.571653 4.982010 4.346211 6.057596 9.511337 47 H 9.767175 8.559473 8.845157 10.815276 13.320755 48 H 7.890380 7.263316 6.407465 8.122894 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670421 0.000000 44 H 5.916975 4.170808 9.359742 0.000000 45 H 11.718430 9.246700 2.269493 10.116252 0.000000 46 H 8.533409 7.937000 4.799433 7.367466 4.300682 47 H 13.268791 11.107470 4.719934 11.245546 2.456075 48 H 10.577487 10.065081 6.354229 8.869324 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062737685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3255 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2410 727. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000255 -0.000001103 -0.000000821 2 9 0.000000174 -0.000001109 -0.000000268 3 9 -0.000000002 -0.000000002 -0.000000122 4 8 -0.000000128 0.000000462 0.000000153 5 7 -0.000000191 -0.000000495 0.000001000 6 7 0.000000060 -0.000000040 -0.000000395 7 7 -0.000000249 0.000000111 0.000001389 8 7 -0.000000335 -0.000000591 0.000001839 9 7 -0.000000219 0.000001502 0.000000083 10 6 0.000000042 -0.000000133 0.000000118 11 6 0.000000137 -0.000000141 -0.000000614 12 6 -0.000000017 -0.000000624 0.000000407 13 6 0.000000045 -0.000000071 0.000000011 14 6 0.000000183 0.000000317 -0.000001078 15 6 0.000000181 -0.000000319 -0.000000700 16 6 0.000000040 -0.000000592 -0.000000130 17 6 -0.000000072 0.000000514 0.000000064 18 6 0.000000213 -0.000000169 -0.000000527 19 6 0.000000048 -0.000000555 -0.000000292 20 6 -0.000000173 0.000000491 0.000000063 21 6 -0.000000109 -0.000000853 0.000001458 22 6 0.000000237 -0.000000891 -0.000000749 23 6 0.000000130 -0.000000030 0.000000074 24 6 0.000000051 0.000000115 -0.000000398 25 6 -0.000000362 -0.000000190 0.000001984 26 6 0.000000110 -0.000000094 -0.000000559 27 6 -0.000000084 0.000000707 -0.000000189 28 6 -0.000000040 0.000000219 -0.000000313 29 6 -0.000000144 0.000001059 -0.000000087 30 6 -0.000000039 0.000000847 -0.000000139 31 6 -0.000000008 0.000001253 -0.000000099 32 1 0.000000256 -0.000000604 -0.000000779 33 1 -0.000000053 -0.000000531 0.000000525 34 1 0.000000017 -0.000001037 0.000000342 35 1 0.000000093 0.000000764 -0.000000917 36 1 0.000000155 0.000000446 -0.000001110 37 1 0.000000271 0.000000223 -0.000001535 38 1 -0.000000170 0.000000586 0.000000627 39 1 -0.000000100 0.000000905 0.000000188 40 1 0.000000210 -0.000000978 -0.000000305 41 1 -0.000000130 0.000000937 0.000000147 42 1 -0.000000142 -0.000001339 0.000001339 43 1 0.000000313 -0.000001176 -0.000000766 44 1 -0.000000484 0.000000259 0.000002262 45 1 0.000000194 -0.000000570 -0.000000629 46 1 -0.000000062 0.000000902 -0.000000160 47 1 0.000000087 0.000000065 -0.000000428 48 1 -0.000000190 0.000001555 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000027 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= -4.14D-11 DEPred=-6.13D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00099 0.00242 0.00318 0.00483 0.00589 Eigenvalues --- 0.00690 0.00956 0.01230 0.01386 0.01460 Eigenvalues --- 0.01747 0.01832 0.01912 0.01997 0.02018 Eigenvalues --- 0.02081 0.02089 0.02110 0.02125 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02175 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02379 Eigenvalues --- 0.02445 0.02528 0.02831 0.02990 0.03803 Eigenvalues --- 0.04751 0.04880 0.05188 0.05525 0.05603 Eigenvalues --- 0.05618 0.05815 0.05940 0.06431 0.07128 Eigenvalues --- 0.07913 0.08130 0.08246 0.09420 0.12438 Eigenvalues --- 0.14468 0.15122 0.15293 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16009 Eigenvalues --- 0.16027 0.16086 0.16111 0.16319 0.17303 Eigenvalues --- 0.18062 0.18701 0.19914 0.20759 0.21953 Eigenvalues --- 0.22407 0.22679 0.23001 0.23928 0.24063 Eigenvalues --- 0.24220 0.24391 0.24758 0.24970 0.25005 Eigenvalues --- 0.25205 0.25556 0.25767 0.25960 0.26491 Eigenvalues --- 0.26929 0.27537 0.28274 0.29119 0.30702 Eigenvalues --- 0.31530 0.31780 0.32845 0.34230 0.34428 Eigenvalues --- 0.34539 0.34657 0.34684 0.34831 0.35154 Eigenvalues --- 0.35243 0.35433 0.35457 0.35518 0.35541 Eigenvalues --- 0.35626 0.35695 0.35732 0.35960 0.36109 Eigenvalues --- 0.36129 0.40791 0.41173 0.41251 0.41896 Eigenvalues --- 0.42580 0.42876 0.43932 0.44265 0.45342 Eigenvalues --- 0.45583 0.46140 0.46534 0.46916 0.47149 Eigenvalues --- 0.47200 0.47980 0.48727 0.49359 0.50727 Eigenvalues --- 0.51530 0.53147 0.53523 0.54753 0.59397 Eigenvalues --- 0.62456 0.63691 1.25449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.00908829D-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= 9.94425295D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.045393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798325 2.573590 2 9 0 -3.572327 -1.095916 1.759667 3 9 0 -7.055162 -1.116403 -1.391832 4 8 0 -0.881665 0.251770 -1.296564 5 7 0 -2.100864 2.061812 0.695105 6 7 0 1.546230 -1.029833 0.246294 7 7 0 -1.783325 2.763936 -0.428280 8 7 0 -3.431125 3.812774 0.715492 9 7 0 8.647345 1.037867 -1.643444 10 6 0 -1.568007 -0.225719 -0.156630 11 6 0 -0.895567 -1.586823 0.253537 12 6 0 -1.421191 0.808180 0.996142 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814544 -2.554456 -0.941478 15 6 0 0.474558 -1.415536 0.869723 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549153 -0.280404 -1.777047 18 6 0 2.658455 -1.001099 1.070191 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888649 -0.493074 -2.102010 21 6 0 -3.084929 2.704281 1.356087 22 6 0 2.416298 -1.385630 2.367684 23 6 0 -5.756779 -0.905723 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368135 26 6 0 5.139245 -0.613977 1.258929 27 6 0 4.010817 -0.107322 -0.819324 28 6 0 6.345895 -0.201130 0.711883 29 6 0 5.213356 0.307397 -1.376620 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691117 -1.182598 32 1 0 -1.540982 -2.026101 1.019272 33 1 0 -0.359507 1.019332 1.139405 34 1 0 -1.841209 0.425651 1.925555 35 1 0 -0.158877 -2.148434 -1.712448 36 1 0 -1.805013 -2.721175 -1.371828 37 1 0 -0.415313 -3.518357 -0.614490 38 1 0 -1.052804 1.212443 -1.364467 39 1 0 -2.850142 0.033525 -2.542589 40 1 0 -6.007876 -1.435814 0.984255 41 1 0 -5.258280 -0.344620 -3.109979 42 1 0 -3.504668 2.338140 2.282337 43 1 0 3.104591 -1.445430 3.197562 44 1 0 -2.617170 4.566075 -1.130036 45 1 0 5.127235 -0.977043 2.281002 46 1 0 3.098153 -0.075229 -1.402125 47 1 0 7.255153 -0.238556 1.301767 48 1 0 5.246852 0.665924 -2.399687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155354 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149221 4.802187 7 N 6.021773 4.783942 6.616474 2.806757 1.362279 8 N 7.242196 5.020506 6.470799 4.819633 2.199063 9 N 9.388164 12.862915 15.851590 9.567670 11.047230 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561745 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040741 3.852523 6.157226 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194646 5.923439 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182517 5.224102 6.603762 25 C 7.163256 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739250 12.489296 6.597834 7.739310 27 C 4.998042 8.070476 11.126630 4.928801 6.659676 28 C 6.106560 10.013472 13.596017 7.515092 8.744652 29 C 6.318790 9.433652 12.350869 6.095800 7.801784 30 C 6.798242 10.333819 13.540947 7.306325 8.779789 31 C 8.226543 11.725277 14.803643 8.529978 10.010772 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351898 3.896308 7.469961 2.606864 2.077617 34 H 3.478414 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981467 6.980446 2.540937 5.224347 36 H 4.792160 3.946027 5.489968 3.113943 5.218880 37 H 3.806425 4.633744 7.103607 3.859607 5.974480 38 H 5.276015 4.629982 6.438367 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943781 3.474262 6.167608 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242427 6.757204 44 H 8.098452 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715980 12.724776 7.100411 7.999695 46 H 4.926664 7.452116 10.206564 3.994624 5.999592 47 H 6.805867 10.871020 14.588050 8.555674 9.653745 48 H 7.141063 9.908694 12.471247 6.240763 8.094145 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642125 12.615631 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953581 2.585483 17 C 5.533398 3.768996 4.793828 12.268262 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259848 3.879736 20 C 6.870977 4.801305 5.348179 13.630011 3.857804 21 C 6.051685 2.209457 1.326262 12.223763 3.629638 22 C 2.320325 6.532469 7.996593 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544834 4.347098 24 C 2.462242 6.700526 8.589656 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662793 4.163408 26 C 3.756077 7.885362 9.661402 4.843463 6.865986 27 C 2.839147 6.478358 8.550165 4.846445 5.619293 28 C 4.892883 8.727875 10.568897 3.518430 7.961455 29 C 4.227273 7.475793 9.559898 3.520947 6.910822 30 C 5.089623 8.551525 10.529240 2.596307 7.988910 31 C 6.487794 9.674377 11.654776 1.164033 9.306511 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173472 9.426981 2.165717 34 H 4.051308 3.318353 3.932517 11.096050 2.198730 35 H 2.827602 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283498 6.432212 8.038001 10.195573 3.518495 38 H 3.791745 1.953776 4.091988 9.705730 1.947464 39 H 5.313821 3.614353 5.023481 11.576242 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618101 5.378657 5.937731 14.050922 4.728058 42 H 6.403147 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399812 8.747855 7.766868 5.879750 44 H 7.109316 2.106054 2.153127 11.815292 5.000955 45 H 4.119031 8.312098 9.931702 5.643785 7.164691 46 H 2.457034 5.730451 7.888748 5.664870 4.831868 47 H 5.859347 9.679985 11.443494 3.498818 8.942888 48 H 4.855039 7.596808 9.742397 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628201 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569065 7.078229 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194853 6.717954 8.379648 6.637383 4.749030 27 C 5.235701 5.800067 7.084978 5.411793 4.131517 28 C 7.387084 7.837547 9.481628 7.716453 5.997692 29 C 6.600335 7.063851 8.354744 6.686937 5.520033 30 C 7.569652 7.996586 9.478827 7.745893 6.328445 31 C 8.946677 9.316515 10.778634 9.055796 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647086 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514318 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384089 6.907949 8.652035 6.940990 4.881741 46 H 4.579949 5.191972 6.236116 4.654886 3.720345 47 H 8.327716 8.744599 10.467180 8.689969 6.895537 48 H 7.060013 7.484296 8.597898 7.016962 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805974 4.352055 6.840909 4.573874 5.043305 22 C 6.693525 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474391 9.299760 9.217418 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162218 9.209597 2.517896 10.531433 10.576823 27 C 8.138301 7.622358 2.489575 9.448141 8.999699 28 C 10.356827 10.203580 3.790191 11.719904 11.585259 29 C 9.459661 8.791326 3.771811 10.753245 10.159599 30 C 10.498892 10.024472 4.287609 11.829377 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026203 36 H 3.396506 3.027142 5.370724 4.181600 3.873811 37 H 4.567155 4.653690 4.315414 5.530940 5.601410 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727556 4.830875 7.113642 4.420541 5.399415 43 H 7.614366 8.389060 2.218597 8.953257 9.637652 44 H 5.848151 4.977507 7.979138 6.432624 5.630217 45 H 9.289891 9.603790 2.749821 10.659566 10.943626 46 H 7.373701 6.661032 2.676362 8.640322 8.028290 47 H 11.289500 11.234496 4.665269 12.660534 12.614374 48 H 9.794319 8.868649 4.638838 11.035010 10.205894 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706254 7.934610 0.000000 26 C 8.868896 3.039610 11.152163 1.406588 9.066567 27 C 7.936444 3.785972 9.804177 1.406209 7.702203 28 C 9.889230 4.425659 12.257747 2.431607 9.869652 29 C 9.059485 4.970884 11.040485 2.431450 8.628057 30 C 9.982946 5.237014 12.215373 2.813406 9.676547 31 C 11.200043 6.645680 13.488123 4.245679 10.739949 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872674 6.152168 4.639153 3.882418 34 H 2.657685 4.647858 5.123995 6.047185 4.151559 35 H 6.444108 4.884760 5.766846 4.929724 6.572526 36 H 6.206068 5.795438 4.357347 6.425140 6.646285 37 H 7.052039 4.632485 5.965934 5.385466 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338950 3.378339 7.478496 4.354882 40 H 5.081562 8.537160 2.164755 10.008283 6.384890 41 H 5.827950 9.486182 2.145993 9.897102 5.629577 42 H 1.080824 6.995111 5.199193 8.199053 3.155421 43 H 7.676021 1.079824 9.863066 2.953294 8.538011 44 H 3.141000 8.543573 6.308617 8.499103 1.081058 45 H 9.046947 2.742925 11.397139 2.166785 9.472250 46 H 7.318738 4.048894 8.898939 2.148982 6.977406 47 H 10.750839 5.085910 13.248460 3.414307 10.791180 48 H 9.363723 5.911746 11.191086 3.414182 8.700784 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737443 4.919928 6.828962 6.155812 7.016894 34 H 7.088861 6.485725 8.300273 7.790072 8.618192 35 H 6.265281 4.727596 7.209816 5.916483 7.067704 36 H 7.719060 6.400107 8.782357 7.643937 8.757382 37 H 6.542037 5.591757 7.647039 6.848295 7.788460 38 H 6.968463 5.261104 7.813460 6.331193 7.543010 39 H 8.871365 7.075468 9.757754 8.151963 9.444717 40 H 11.180750 10.266061 12.418305 11.598645 12.618271 41 H 11.281332 9.550894 12.218188 10.634135 11.930885 42 H 9.191278 8.490177 10.293096 9.670358 10.518885 43 H 2.930772 4.329798 4.270004 5.333144 5.316474 44 H 9.628191 8.115873 10.317725 8.917078 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706557 4.050764 2.605250 3.473452 3.495094 39 H 10.594620 4.317733 4.553258 4.597393 3.562722 40 H 13.977864 4.505864 6.160836 4.659637 6.480033 41 H 13.078834 5.804860 6.626886 6.134028 5.586658 42 H 11.782956 4.949545 3.596886 2.559688 6.876189 43 H 6.654801 5.163669 4.723456 5.438739 5.937393 44 H 10.961307 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949209 7.117099 6.727762 46 H 4.607560 5.584858 4.428640 5.976758 3.873335 47 H 2.679847 8.980374 7.719565 9.141887 8.228061 48 H 2.681615 8.062938 6.639377 8.306989 6.133092 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305110 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711029 43 H 6.827230 5.587351 6.720143 8.402112 9.377413 44 H 7.336353 8.394761 3.707971 4.753272 7.210395 45 H 8.027530 6.749963 7.501744 9.376931 11.219747 46 H 5.571623 4.981962 4.346258 6.057615 9.511350 47 H 9.767197 8.559509 8.845132 10.815272 13.320743 48 H 7.890357 7.263281 6.407498 8.122910 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916973 4.170808 9.359746 0.000000 45 H 11.718429 9.246631 2.269484 10.116182 0.000000 46 H 8.533423 7.937057 4.799439 7.367541 4.300682 47 H 13.268790 11.107414 4.719931 11.245484 2.456074 48 H 10.577501 10.065126 6.354234 8.869387 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061603019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3092 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000001045 -0.000000838 2 9 0.000000182 -0.000001133 -0.000000220 3 9 -0.000000107 -0.000000032 -0.000000117 4 8 -0.000000128 0.000000599 0.000000251 5 7 -0.000000205 -0.000000313 0.000001040 6 7 0.000000119 0.000000098 -0.000000665 7 7 -0.000000407 -0.000000186 0.000001617 8 7 -0.000000477 -0.000000531 0.000002068 9 7 -0.000000271 0.000001487 0.000000108 10 6 -0.000000085 -0.000000020 -0.000000005 11 6 0.000000131 -0.000000209 -0.000000683 12 6 -0.000000070 -0.000000437 0.000000508 13 6 -0.000000116 -0.000000064 -0.000000195 14 6 0.000000129 0.000000375 -0.000001068 15 6 0.000000029 -0.000000413 -0.000000509 16 6 0.000000400 -0.000000486 -0.000000280 17 6 -0.000000028 0.000000443 0.000000263 18 6 0.000000189 -0.000000346 -0.000000285 19 6 0.000000023 -0.000000621 -0.000000055 20 6 0.000000136 0.000000556 0.000000055 21 6 0.000000047 -0.000001260 0.000001409 22 6 0.000000161 -0.000000853 -0.000000707 23 6 0.000000015 0.000000022 -0.000000243 24 6 -0.000000008 0.000000122 -0.000000515 25 6 -0.000000164 -0.000000021 0.000001660 26 6 0.000000140 -0.000000135 -0.000000419 27 6 0.000000020 0.000000764 -0.000000256 28 6 0.000000113 0.000000241 -0.000000406 29 6 -0.000000138 0.000001104 -0.000000072 30 6 -0.000000187 0.000000822 -0.000000164 31 6 0.000000069 0.000001276 -0.000000119 32 1 0.000000228 -0.000000612 -0.000000796 33 1 -0.000000071 -0.000000567 0.000000523 34 1 0.000000088 -0.000001033 0.000000297 35 1 0.000000103 0.000000756 -0.000000926 36 1 0.000000186 0.000000464 -0.000001086 37 1 0.000000288 0.000000224 -0.000001519 38 1 -0.000000147 0.000000410 0.000000653 39 1 -0.000000226 0.000000852 0.000000268 40 1 0.000000115 -0.000001007 -0.000000245 41 1 -0.000000151 0.000000922 0.000000181 42 1 -0.000000104 -0.000001311 0.000001236 43 1 0.000000244 -0.000001159 -0.000000826 44 1 -0.000000501 0.000000343 0.000002204 45 1 0.000000196 -0.000000610 -0.000000656 46 1 -0.000000091 0.000000928 -0.000000142 47 1 0.000000101 0.000000036 -0.000000432 48 1 -0.000000186 0.000001563 0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002204 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000059 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -2.32D-11 DEPred=-7.05D-12 R= 3.29D+00 Trust test= 3.29D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00102 0.00242 0.00308 0.00479 0.00608 Eigenvalues --- 0.00680 0.00957 0.01232 0.01392 0.01460 Eigenvalues --- 0.01748 0.01843 0.01915 0.01997 0.02018 Eigenvalues --- 0.02081 0.02090 0.02109 0.02125 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02382 Eigenvalues --- 0.02444 0.02529 0.02834 0.03007 0.03803 Eigenvalues --- 0.04747 0.04882 0.05185 0.05524 0.05601 Eigenvalues --- 0.05619 0.05826 0.05958 0.06429 0.07140 Eigenvalues --- 0.07883 0.08127 0.08238 0.09422 0.12422 Eigenvalues --- 0.14457 0.15138 0.15283 0.15980 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16032 0.16088 0.16115 0.16317 0.17296 Eigenvalues --- 0.18041 0.18685 0.20057 0.20948 0.21951 Eigenvalues --- 0.22406 0.22683 0.22976 0.23940 0.24045 Eigenvalues --- 0.24216 0.24395 0.24771 0.24996 0.25014 Eigenvalues --- 0.25222 0.25589 0.25768 0.25982 0.26477 Eigenvalues --- 0.26926 0.27545 0.28288 0.29112 0.30714 Eigenvalues --- 0.31507 0.31788 0.32935 0.34182 0.34430 Eigenvalues --- 0.34539 0.34658 0.34686 0.34834 0.35151 Eigenvalues --- 0.35230 0.35432 0.35461 0.35513 0.35540 Eigenvalues --- 0.35630 0.35686 0.35735 0.35947 0.36098 Eigenvalues --- 0.36150 0.40880 0.41163 0.41243 0.41891 Eigenvalues --- 0.42528 0.42843 0.43876 0.44380 0.45383 Eigenvalues --- 0.45589 0.46120 0.46494 0.46888 0.47148 Eigenvalues --- 0.47284 0.48045 0.48833 0.49343 0.50709 Eigenvalues --- 0.51528 0.53153 0.53612 0.54790 0.59474 Eigenvalues --- 0.62277 0.63710 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.10352203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33537 0.66463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 0.00000 2.50826 R13 2.50627 0.00000 -0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 0.00000 -0.00000 0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.664291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798314 2.573598 2 9 0 -3.572329 -1.095910 1.759669 3 9 0 -7.055159 -1.116412 -1.391834 4 8 0 -0.881664 0.251768 -1.296562 5 7 0 -2.100866 2.061815 0.695099 6 7 0 1.546231 -1.029831 0.246298 7 7 0 -1.783326 2.763936 -0.428288 8 7 0 -3.431129 3.812776 0.715478 9 7 0 8.647344 1.037869 -1.643446 10 6 0 -1.568007 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253543 12 6 0 -1.421193 0.808184 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941468 15 6 0 0.474558 -1.415531 0.869729 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549151 -0.280411 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327561 -1.112585 0.206102 20 6 0 -4.888646 -0.493083 -2.102012 21 6 0 -3.084933 2.704285 1.356078 22 6 0 2.416299 -1.385621 2.367689 23 6 0 -5.756777 -0.905729 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799154 -0.368147 26 6 0 5.139253 -0.614016 1.258916 27 6 0 4.010810 -0.107284 -0.819310 28 6 0 6.345903 -0.201169 0.711869 29 6 0 5.213348 0.307435 -1.376606 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026096 1.019279 33 1 0 -0.359509 1.019337 1.139404 34 1 0 -1.841211 0.425658 1.925555 35 1 0 -0.158877 -2.148438 -1.712440 36 1 0 -1.805012 -2.721178 -1.371818 37 1 0 -0.415312 -3.518358 -0.614477 38 1 0 -1.052803 1.212440 -1.364469 39 1 0 -2.850140 0.033516 -2.542590 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258276 -0.344633 -3.109982 42 1 0 -3.504673 2.338146 2.282328 43 1 0 3.104592 -1.445415 3.197567 44 1 0 -2.617171 4.566072 -1.130051 45 1 0 5.127249 -0.977116 2.280976 46 1 0 3.098140 -0.075163 -1.402101 47 1 0 7.255167 -0.238626 1.301742 48 1 0 5.246838 0.665992 -2.399663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149220 4.802189 7 N 6.021772 4.783941 6.616475 2.806757 1.362279 8 N 7.242196 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862916 15.851588 9.567668 11.047230 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040741 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603766 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739258 12.489298 6.597840 7.739334 27 C 4.998042 8.070471 11.126625 4.928791 6.659656 28 C 6.106560 10.013479 13.596018 7.515096 8.744672 29 C 6.318789 9.433648 12.350864 6.095791 7.801765 30 C 6.798241 10.333820 13.540946 7.306323 8.779790 31 C 8.226543 11.725278 14.803641 8.529976 10.010772 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351897 3.896307 7.469962 2.606864 2.077617 34 H 3.478415 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946025 5.489965 3.113944 5.218880 37 H 3.806425 4.633744 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757204 44 H 8.098452 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715993 12.724780 7.100421 7.999736 46 H 4.926663 7.452105 10.206556 3.994604 5.999549 47 H 6.805867 10.871030 14.588054 8.555682 9.653777 48 H 7.141062 9.908685 12.471240 6.240749 8.094111 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642124 12.615631 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430212 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630008 3.857804 21 C 6.051687 2.209456 1.326262 12.223764 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857184 23 C 7.427015 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700529 8.589660 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662792 4.163408 26 C 3.756076 7.885386 9.661432 4.843463 6.865994 27 C 2.839148 6.478334 8.550140 4.846445 5.619285 28 C 4.892882 8.727896 10.568923 3.518430 7.961461 29 C 4.227274 7.475771 9.559875 3.520947 6.910815 30 C 5.089623 8.551525 10.529242 2.596307 7.988910 31 C 6.487794 9.674376 11.654777 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426982 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198731 35 H 2.827600 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283496 6.432211 8.038001 10.195573 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618098 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836430 4.033929 43 H 3.363211 7.399811 8.747856 7.766866 5.879750 44 H 7.109317 2.106054 2.153127 11.815291 5.000955 45 H 4.119028 8.312138 9.931752 5.643786 7.164703 46 H 2.457037 5.730402 7.888699 5.664870 4.831852 47 H 5.859345 9.680018 11.443535 3.498818 8.942897 48 H 4.855041 7.596769 9.742354 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569068 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194851 6.717972 8.379653 6.637371 4.749029 27 C 5.235702 5.800051 7.084971 5.411803 4.131518 28 C 7.387083 7.837562 9.481632 7.716443 5.997691 29 C 6.600336 7.063838 8.354738 6.686946 5.520033 30 C 7.569652 7.996587 9.478826 7.745892 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907980 8.652044 6.940970 4.881738 46 H 4.579952 5.191939 6.236103 4.654909 3.720347 47 H 8.327714 8.744623 10.467187 8.689954 6.895536 48 H 7.060015 7.484273 8.597888 7.016978 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956725 4.416601 7.272375 5.641807 5.158813 26 C 9.162224 9.209600 2.517896 10.531438 10.576825 27 C 8.138296 7.622351 2.489575 9.448136 8.999693 28 C 10.356832 10.203582 3.790191 11.719908 11.585260 29 C 9.459656 8.791320 3.771811 10.753241 10.159593 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845393 11.243217 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567154 4.653689 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113647 4.420541 5.399415 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979140 6.432624 5.630218 45 H 9.289901 9.603795 2.749820 10.659574 10.943630 46 H 7.373690 6.661020 2.676362 8.640312 8.028280 47 H 11.289508 11.234500 4.665269 12.660540 12.614377 48 H 9.794310 8.868639 4.638838 11.035002 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934613 0.000000 26 C 8.868923 3.039610 11.152166 1.406588 9.066594 27 C 7.936422 3.785971 9.804172 1.406209 7.702178 28 C 9.889254 4.425659 12.257749 2.431607 9.869676 29 C 9.059465 4.970882 11.040480 2.431449 8.628032 30 C 9.982948 5.237013 12.215372 2.813405 9.676547 31 C 11.200045 6.645679 13.488121 4.245679 10.739948 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639157 3.882418 34 H 2.657685 4.647861 5.123996 6.047189 4.151559 35 H 6.444107 4.884759 5.766844 4.929722 6.572525 36 H 6.206067 5.795438 4.357344 6.425138 6.646284 37 H 7.052039 4.632483 5.965932 5.385463 7.644048 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537163 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995115 5.199193 8.199058 3.155421 43 H 7.676022 1.079824 9.863067 2.953293 8.538011 44 H 3.141000 8.543574 6.308618 8.499106 1.081058 45 H 9.046993 2.742927 11.397144 2.166785 9.472296 46 H 7.318693 4.048892 8.898930 2.148982 6.977354 47 H 10.750877 5.085911 13.248464 3.414307 10.791218 48 H 9.363687 5.911744 11.191078 3.414182 8.700740 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737465 4.919911 6.828980 6.155797 7.016896 34 H 7.088879 6.485712 8.300289 7.790061 8.618194 35 H 6.265268 4.727607 7.209805 5.916493 7.067704 36 H 7.719049 6.400117 8.782347 7.643946 8.757382 37 H 6.542018 5.591774 7.647024 6.848310 7.788459 38 H 6.968475 5.261088 7.813471 6.331179 7.543009 39 H 8.871366 7.075461 9.757755 8.151956 9.444714 40 H 11.180755 10.266057 12.418310 11.598641 12.618271 41 H 11.281332 9.550888 12.218188 10.634129 11.930882 42 H 9.191305 8.490157 10.293120 9.670340 10.518888 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628218 8.115845 10.317749 8.917051 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782958 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163670 4.723456 5.438741 5.937393 44 H 10.961306 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949246 7.117130 6.727741 46 H 4.607560 5.584861 4.428601 5.976730 3.873362 47 H 2.679847 8.980372 7.719593 9.141910 8.228045 48 H 2.681615 8.062941 6.639350 8.306968 6.133111 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587352 6.720141 8.402111 9.377416 44 H 7.336353 8.394760 3.707971 4.753273 7.210395 45 H 8.027510 6.749930 7.501765 9.376935 11.219756 46 H 5.571644 4.981996 4.346224 6.057603 9.511341 47 H 9.767182 8.559486 8.845148 10.815275 13.320751 48 H 7.890373 7.263306 6.407473 8.122900 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718430 9.246678 2.269490 10.116229 0.000000 46 H 8.533414 7.937016 4.799435 7.367486 4.300682 47 H 13.268791 11.107451 4.719933 11.245524 2.456075 48 H 10.577492 10.065093 6.354231 8.869339 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062101085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1123. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001121 -0.000000792 2 9 0.000000178 -0.000001112 -0.000000305 3 9 0.000000076 0.000000008 -0.000000098 4 8 -0.000000091 0.000000465 0.000000187 5 7 -0.000000120 -0.000000524 0.000001047 6 7 0.000000052 -0.000000002 -0.000000422 7 7 -0.000000271 0.000000106 0.000001306 8 7 -0.000000266 -0.000000667 0.000001911 9 7 -0.000000191 0.000001510 0.000000074 10 6 0.000000055 -0.000000094 0.000000025 11 6 0.000000168 -0.000000194 -0.000000595 12 6 -0.000000004 -0.000000632 0.000000477 13 6 0.000000061 -0.000000065 0.000000102 14 6 0.000000186 0.000000339 -0.000001061 15 6 0.000000251 -0.000000319 -0.000000689 16 6 -0.000000044 -0.000000612 -0.000000103 17 6 -0.000000085 0.000000501 0.000000018 18 6 0.000000128 -0.000000209 -0.000000671 19 6 0.000000142 -0.000000546 -0.000000261 20 6 -0.000000175 0.000000489 0.000000065 21 6 -0.000000286 -0.000000792 0.000001472 22 6 0.000000257 -0.000000856 -0.000000707 23 6 0.000000013 -0.000000047 0.000000038 24 6 0.000000131 0.000000111 -0.000000356 25 6 -0.000000376 -0.000000107 0.000001947 26 6 0.000000052 -0.000000102 -0.000000552 27 6 -0.000000096 0.000000692 -0.000000148 28 6 -0.000000015 0.000000203 -0.000000281 29 6 -0.000000164 0.000001088 -0.000000137 30 6 -0.000000050 0.000000833 -0.000000121 31 6 -0.000000034 0.000001249 -0.000000089 32 1 0.000000219 -0.000000595 -0.000000796 33 1 -0.000000034 -0.000000544 0.000000521 34 1 0.000000040 -0.000001044 0.000000337 35 1 0.000000095 0.000000758 -0.000000918 36 1 0.000000153 0.000000452 -0.000001101 37 1 0.000000269 0.000000246 -0.000001529 38 1 -0.000000201 0.000000559 0.000000659 39 1 -0.000000102 0.000000909 0.000000169 40 1 0.000000199 -0.000000972 -0.000000326 41 1 -0.000000128 0.000000939 0.000000140 42 1 -0.000000099 -0.000001357 0.000001286 43 1 0.000000306 -0.000001175 -0.000000739 44 1 -0.000000471 0.000000258 0.000002250 45 1 0.000000199 -0.000000558 -0.000000675 46 1 -0.000000065 0.000000902 -0.000000159 47 1 0.000000097 0.000000072 -0.000000438 48 1 -0.000000177 0.000001554 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000026 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= 2.55D-11 DEPred=-1.66D-11 R=-1.53D+00 Trust test=-1.53D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00097 0.00242 0.00321 0.00485 0.00588 Eigenvalues --- 0.00696 0.00955 0.01227 0.01389 0.01461 Eigenvalues --- 0.01748 0.01832 0.01913 0.01997 0.02018 Eigenvalues --- 0.02081 0.02089 0.02109 0.02125 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02376 Eigenvalues --- 0.02445 0.02532 0.02831 0.02995 0.03803 Eigenvalues --- 0.04750 0.04877 0.05186 0.05525 0.05602 Eigenvalues --- 0.05618 0.05817 0.05931 0.06432 0.07121 Eigenvalues --- 0.07915 0.08130 0.08248 0.09415 0.12432 Eigenvalues --- 0.14451 0.15099 0.15281 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16009 Eigenvalues --- 0.16027 0.16085 0.16114 0.16309 0.17304 Eigenvalues --- 0.18067 0.18688 0.19927 0.20714 0.21953 Eigenvalues --- 0.22408 0.22673 0.22989 0.23920 0.24065 Eigenvalues --- 0.24211 0.24392 0.24748 0.24960 0.25008 Eigenvalues --- 0.25215 0.25542 0.25767 0.25960 0.26488 Eigenvalues --- 0.26942 0.27535 0.28259 0.29105 0.30716 Eigenvalues --- 0.31516 0.31796 0.32742 0.34256 0.34427 Eigenvalues --- 0.34539 0.34655 0.34688 0.34831 0.35158 Eigenvalues --- 0.35249 0.35434 0.35466 0.35515 0.35539 Eigenvalues --- 0.35625 0.35702 0.35745 0.35956 0.36094 Eigenvalues --- 0.36126 0.40812 0.41135 0.41271 0.41903 Eigenvalues --- 0.42554 0.42926 0.43958 0.44231 0.45332 Eigenvalues --- 0.45604 0.46150 0.46545 0.46924 0.47153 Eigenvalues --- 0.47189 0.47974 0.48728 0.49431 0.50754 Eigenvalues --- 0.51519 0.53121 0.53511 0.54759 0.59408 Eigenvalues --- 0.62521 0.63653 1.25487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-6.53242238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74328 0.25672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 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3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 -0.00000 0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 -0.00000 0.00000 -0.00000 0.01122 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13129 -0.00000 -0.00000 -0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 -0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 -0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 -0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.691419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798317 2.573596 2 9 0 -3.572328 -1.095912 1.759668 3 9 0 -7.055160 -1.116410 -1.391833 4 8 0 -0.881664 0.251768 -1.296563 5 7 0 -2.100866 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783326 2.763936 -0.428286 8 7 0 -3.431128 3.812776 0.715481 9 7 0 8.647344 1.037869 -1.643445 10 6 0 -1.568007 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253542 12 6 0 -1.421192 0.808183 0.996141 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814544 -2.554458 -0.941471 15 6 0 0.474558 -1.415533 0.869727 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549152 -0.280409 -1.777047 18 6 0 2.658456 -1.001097 1.070193 19 6 0 -5.327561 -1.112585 0.206102 20 6 0 -4.888647 -0.493081 -2.102011 21 6 0 -3.084932 2.704284 1.356080 22 6 0 2.416299 -1.385624 2.367688 23 6 0 -5.756778 -0.905727 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799155 -0.368144 26 6 0 5.139251 -0.614006 1.258919 27 6 0 4.010812 -0.107294 -0.819314 28 6 0 6.345901 -0.201159 0.711872 29 6 0 5.213350 0.307425 -1.376610 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026097 1.019277 33 1 0 -0.359508 1.019336 1.139404 34 1 0 -1.841211 0.425656 1.925555 35 1 0 -0.158877 -2.148437 -1.712442 36 1 0 -1.805013 -2.721177 -1.371821 37 1 0 -0.415312 -3.518358 -0.614481 38 1 0 -1.052803 1.212440 -1.364468 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007877 -1.435814 0.984255 41 1 0 -5.258278 -0.344630 -3.109981 42 1 0 -3.504672 2.338145 2.282330 43 1 0 3.104592 -1.445419 3.197565 44 1 0 -2.617171 4.566073 -1.130047 45 1 0 5.127246 -0.977098 2.280983 46 1 0 3.098143 -0.075180 -1.402107 47 1 0 7.255164 -0.238608 1.301748 48 1 0 5.246842 0.665975 -2.399669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242196 5.020505 6.470800 4.819633 2.199063 9 N 9.388164 12.862916 15.851589 9.567669 11.047230 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040741 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224102 6.603765 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597838 7.739328 27 C 4.998042 8.070472 11.126627 4.928794 6.659661 28 C 6.106560 10.013478 13.596018 7.515095 8.744667 29 C 6.318789 9.433649 12.350865 6.095794 7.801770 30 C 6.798241 10.333820 13.540946 7.306324 8.779790 31 C 8.226543 11.725278 14.803642 8.529977 10.010772 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478415 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946026 5.489966 3.113943 5.218880 37 H 3.806425 4.633743 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943782 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242425 6.757204 44 H 8.098452 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715989 12.724779 7.100418 7.999725 46 H 4.926663 7.452108 10.206558 3.994609 5.999560 47 H 6.805867 10.871028 14.588053 8.555680 9.653769 48 H 7.141062 9.908688 12.471242 6.240753 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642124 12.615631 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430212 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259848 3.879736 20 C 6.870975 4.801306 5.348180 13.630010 3.857804 21 C 6.051686 2.209457 1.326262 12.223764 3.629637 22 C 2.320325 6.532470 7.996595 7.796694 4.857184 23 C 7.427015 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662792 4.163408 26 C 3.756076 7.885380 9.661424 4.843463 6.865992 27 C 2.839148 6.478340 8.550147 4.846445 5.619287 28 C 4.892882 8.727891 10.568916 3.518430 7.961459 29 C 4.227274 7.475777 9.559881 3.520947 6.910817 30 C 5.089623 8.551525 10.529241 2.596307 7.988910 31 C 6.487795 9.674377 11.654777 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426982 2.165717 34 H 4.051310 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049371 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195573 3.518495 38 H 3.791744 1.953776 4.091988 9.705729 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618099 5.378658 5.937732 14.050920 4.728058 42 H 6.403149 3.239100 2.152896 12.836430 4.033930 43 H 3.363211 7.399811 8.747856 7.766866 5.879750 44 H 7.109316 2.106054 2.153127 11.815291 5.000955 45 H 4.119029 8.312128 9.931739 5.643786 7.164700 46 H 2.457037 5.730414 7.888711 5.664870 4.831856 47 H 5.859346 9.680010 11.443525 3.498818 8.942895 48 H 4.855041 7.596779 9.742365 3.503370 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717967 8.379652 6.637374 4.749029 27 C 5.235702 5.800055 7.084973 5.411801 4.131518 28 C 7.387083 7.837558 9.481631 7.716445 5.997691 29 C 6.600336 7.063841 8.354739 6.686944 5.520033 30 C 7.569652 7.996587 9.478827 7.745893 6.328445 31 C 8.946678 9.316516 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907972 8.652042 6.940975 4.881739 46 H 4.579952 5.191948 6.236106 4.654903 3.720347 47 H 8.327715 8.744617 10.467185 8.689958 6.895536 48 H 7.060015 7.484279 8.597891 7.016974 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162223 9.209599 2.517896 10.531436 10.576825 27 C 8.138297 7.622353 2.489575 9.448137 8.999695 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459657 8.791322 3.771811 10.753242 10.159595 30 C 10.498892 10.024471 4.287608 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632499 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370722 4.181598 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113646 4.420541 5.399415 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979140 6.432625 5.630218 45 H 9.289898 9.603794 2.749820 10.659572 10.943629 46 H 7.373693 6.661023 2.676362 8.640315 8.028283 47 H 11.289506 11.234499 4.665269 12.660539 12.614376 48 H 9.794313 8.868642 4.638838 11.035004 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808635 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934612 0.000000 26 C 8.868916 3.039610 11.152165 1.406588 9.066587 27 C 7.936428 3.785971 9.804173 1.406209 7.702184 28 C 9.889247 4.425659 12.257749 2.431607 9.869670 29 C 9.059471 4.970883 11.040481 2.431449 8.628038 30 C 9.982947 5.237013 12.215372 2.813405 9.676547 31 C 11.200045 6.645679 13.488122 4.245679 10.739948 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639156 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385464 7.644048 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995115 5.199193 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543574 6.308618 8.499105 1.081058 45 H 9.046982 2.742926 11.397143 2.166785 9.472285 46 H 7.318705 4.048892 8.898932 2.148982 6.977367 47 H 10.750867 5.085911 13.248463 3.414307 10.791209 48 H 9.363696 5.911745 11.191080 3.414182 8.700751 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537015 8.417767 33 H 5.737459 4.919915 6.828976 6.155801 7.016896 34 H 7.088875 6.485716 8.300285 7.790064 8.618194 35 H 6.265271 4.727604 7.209808 5.916491 7.067704 36 H 7.719052 6.400114 8.782350 7.643943 8.757382 37 H 6.542022 5.591769 7.647028 6.848306 7.788459 38 H 6.968472 5.261092 7.813468 6.331183 7.543010 39 H 8.871366 7.075463 9.757755 8.151958 9.444715 40 H 11.180754 10.266058 12.418309 11.598642 12.618271 41 H 11.281332 9.550890 12.218188 10.634131 11.930883 42 H 9.191298 8.490163 10.293114 9.670345 10.518887 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628211 8.115852 10.317743 8.917058 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706556 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553259 4.597394 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134029 5.586656 42 H 11.782958 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723456 5.438741 5.937393 44 H 10.961306 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949237 7.117123 6.727746 46 H 4.607560 5.584860 4.428611 5.976737 3.873355 47 H 2.679847 8.980372 7.719586 9.141904 8.228049 48 H 2.681615 8.062940 6.639357 8.306973 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027515 6.749938 7.501759 9.376934 11.219754 46 H 5.571639 4.981987 4.346233 6.057606 9.511343 47 H 9.767186 8.559492 8.845144 10.815275 13.320749 48 H 7.890369 7.263300 6.407479 8.122903 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718430 9.246666 2.269488 10.116217 0.000000 46 H 8.533417 7.937026 4.799436 7.367500 4.300682 47 H 13.268791 11.107442 4.719933 11.245514 2.456075 48 H 10.577495 10.065101 6.354232 8.869351 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061824711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000001101 -0.000000806 2 9 0.000000184 -0.000001121 -0.000000242 3 9 0.000000015 -0.000000006 -0.000000098 4 8 -0.000000098 0.000000510 0.000000201 5 7 -0.000000162 -0.000000525 0.000001107 6 7 0.000000125 0.000000030 -0.000000514 7 7 -0.000000261 0.000000023 0.000001374 8 7 -0.000000291 -0.000000656 0.000001933 9 7 -0.000000169 0.000001518 0.000000061 10 6 0.000000004 -0.000000072 0.000000010 11 6 0.000000135 -0.000000193 -0.000000639 12 6 -0.000000032 -0.000000580 0.000000480 13 6 0.000000003 -0.000000051 -0.000000052 14 6 0.000000169 0.000000348 -0.000001074 15 6 0.000000147 -0.000000359 -0.000000607 16 6 0.000000125 -0.000000568 -0.000000163 17 6 -0.000000091 0.000000479 0.000000100 18 6 0.000000123 -0.000000260 -0.000000522 19 6 0.000000078 -0.000000579 -0.000000175 20 6 -0.000000040 0.000000513 0.000000083 21 6 -0.000000186 -0.000000861 0.000001403 22 6 0.000000239 -0.000000852 -0.000000710 23 6 0.000000017 -0.000000011 -0.000000120 24 6 0.000000047 0.000000128 -0.000000445 25 6 -0.000000404 -0.000000040 0.000001910 26 6 0.000000136 -0.000000112 -0.000000491 27 6 -0.000000004 0.000000741 -0.000000232 28 6 0.000000077 0.000000272 -0.000000447 29 6 -0.000000053 0.000001083 -0.000000042 30 6 -0.000000062 0.000000853 -0.000000186 31 6 -0.000000243 0.000001174 0.000000019 32 1 0.000000222 -0.000000604 -0.000000787 33 1 -0.000000033 -0.000000548 0.000000522 34 1 0.000000049 -0.000001038 0.000000334 35 1 0.000000096 0.000000758 -0.000000919 36 1 0.000000166 0.000000457 -0.000001093 37 1 0.000000276 0.000000235 -0.000001523 38 1 -0.000000182 0.000000515 0.000000640 39 1 -0.000000151 0.000000886 0.000000218 40 1 0.000000161 -0.000000989 -0.000000287 41 1 -0.000000135 0.000000930 0.000000167 42 1 -0.000000096 -0.000001348 0.000001273 43 1 0.000000279 -0.000001169 -0.000000774 44 1 -0.000000471 0.000000266 0.000002243 45 1 0.000000195 -0.000000585 -0.000000650 46 1 -0.000000073 0.000000910 -0.000000144 47 1 0.000000067 0.000000051 -0.000000439 48 1 -0.000000196 0.000001545 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000013 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= -3.18D-12 DEPred=-1.69D-12 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00101 0.00242 0.00306 0.00480 0.00601 Eigenvalues --- 0.00685 0.00957 0.01234 0.01388 0.01460 Eigenvalues --- 0.01748 0.01837 0.01913 0.01997 0.02018 Eigenvalues --- 0.02081 0.02090 0.02110 0.02125 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02176 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02251 0.02382 Eigenvalues --- 0.02445 0.02530 0.02833 0.02995 0.03803 Eigenvalues --- 0.04750 0.04882 0.05187 0.05525 0.05602 Eigenvalues --- 0.05617 0.05820 0.05942 0.06428 0.07135 Eigenvalues --- 0.07915 0.08127 0.08254 0.09420 0.12435 Eigenvalues --- 0.14458 0.15149 0.15293 0.15981 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16009 Eigenvalues --- 0.16025 0.16088 0.16110 0.16310 0.17305 Eigenvalues --- 0.18056 0.18699 0.19964 0.20864 0.21955 Eigenvalues --- 0.22406 0.22685 0.22999 0.23938 0.24065 Eigenvalues --- 0.24216 0.24395 0.24762 0.24975 0.25005 Eigenvalues --- 0.25209 0.25576 0.25766 0.25981 0.26479 Eigenvalues --- 0.26934 0.27524 0.28265 0.29111 0.30734 Eigenvalues --- 0.31539 0.31806 0.32941 0.34245 0.34429 Eigenvalues --- 0.34538 0.34655 0.34688 0.34835 0.35153 Eigenvalues --- 0.35238 0.35434 0.35464 0.35520 0.35544 Eigenvalues --- 0.35629 0.35694 0.35732 0.35960 0.36113 Eigenvalues --- 0.36132 0.40771 0.41117 0.41248 0.41905 Eigenvalues --- 0.42504 0.42893 0.43919 0.44341 0.45354 Eigenvalues --- 0.45601 0.46145 0.46539 0.46916 0.47151 Eigenvalues --- 0.47234 0.47971 0.48759 0.49347 0.50804 Eigenvalues --- 0.51524 0.53116 0.53533 0.54753 0.59419 Eigenvalues --- 0.62433 0.63683 1.25493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.57525300D-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= 1.00875081D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 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D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.330242D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798312 2.573599 2 9 0 -3.572329 -1.095907 1.759670 3 9 0 -7.055159 -1.116414 -1.391834 4 8 0 -0.881663 0.251767 -1.296562 5 7 0 -2.100866 2.061816 0.695097 6 7 0 1.546230 -1.029831 0.246299 7 7 0 -1.783326 2.763935 -0.428290 8 7 0 -3.431129 3.812776 0.715474 9 7 0 8.647343 1.037871 -1.643446 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253545 12 6 0 -1.421192 0.808185 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554459 -0.941465 15 6 0 0.474558 -1.415531 0.869730 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549150 -0.280413 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888646 -0.493086 -2.102012 21 6 0 -3.084933 2.704286 1.356075 22 6 0 2.416299 -1.385620 2.367690 23 6 0 -5.756777 -0.905730 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799154 -0.368151 26 6 0 5.139255 -0.614027 1.258912 27 6 0 4.010807 -0.107274 -0.819307 28 6 0 6.345905 -0.201179 0.711865 29 6 0 5.213345 0.307446 -1.376602 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636227 0.691119 -1.182599 32 1 0 -1.540982 -2.026095 1.019282 33 1 0 -0.359508 1.019338 1.139403 34 1 0 -1.841211 0.425659 1.925554 35 1 0 -0.158877 -2.148440 -1.712437 36 1 0 -1.805013 -2.721180 -1.371815 37 1 0 -0.415312 -3.518359 -0.614474 38 1 0 -1.052803 1.212438 -1.364470 39 1 0 -2.850139 0.033513 -2.542591 40 1 0 -6.007877 -1.435812 0.984255 41 1 0 -5.258275 -0.344637 -3.109983 42 1 0 -3.504673 2.338148 2.282326 43 1 0 3.104592 -1.445412 3.197568 44 1 0 -2.617171 4.566071 -1.130055 45 1 0 5.127253 -0.977136 2.280969 46 1 0 3.098136 -0.075145 -1.402094 47 1 0 7.255171 -0.238645 1.301735 48 1 0 5.246834 0.666012 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149219 4.802189 7 N 6.021773 4.783940 6.616475 2.806757 1.362279 8 N 7.242197 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851587 9.567667 11.047228 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743287 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419975 2.829400 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194645 5.923442 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645592 11.182516 5.224101 6.603766 25 C 7.163256 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597841 7.739340 27 C 4.998041 8.070469 11.126624 4.928788 6.659649 28 C 6.106560 10.013481 13.596019 7.515097 8.744677 29 C 6.318789 9.433646 12.350863 6.095788 7.801759 30 C 6.798241 10.333820 13.540945 7.306322 8.779789 31 C 8.226542 11.725278 14.803640 8.529975 10.010771 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478416 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980442 2.540937 5.224346 36 H 4.792160 3.946025 5.489965 3.113944 5.218879 37 H 3.806425 4.633744 7.103604 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943783 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838932 11.153089 6.242424 6.757204 44 H 8.098453 6.428128 7.214907 4.653271 3.141503 45 H 4.459626 8.715996 12.724781 7.100423 7.999746 46 H 4.926663 7.452101 10.206554 3.994597 5.999537 47 H 6.805867 10.871033 14.588054 8.555684 9.653785 48 H 7.141062 9.908683 12.471238 6.240745 8.094101 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642122 12.615629 0.000000 10 C 3.241515 3.009683 4.532243 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474146 4.460142 11.857893 1.542538 14 C 3.050988 5.430212 7.080513 10.145192 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953579 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012516 7.770601 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259847 3.879736 20 C 6.870974 4.801306 5.348180 13.630007 3.857804 21 C 6.051687 2.209456 1.326262 12.223762 3.629637 22 C 2.320325 6.532470 7.996597 7.796693 4.857184 23 C 7.427015 5.450257 5.564814 14.544831 4.347098 24 C 2.462242 6.700529 8.589661 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662790 4.163408 26 C 3.756076 7.885392 9.661439 4.843463 6.865995 27 C 2.839149 6.478327 8.550133 4.846445 5.619282 28 C 4.892882 8.727901 10.568929 3.518430 7.961462 29 C 4.227275 7.475764 9.559868 3.520947 6.910813 30 C 5.089623 8.551524 10.529241 2.596307 7.988910 31 C 6.487794 9.674375 11.654776 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096050 2.198731 35 H 2.827600 5.330975 7.220698 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111075 2.785710 37 H 3.283496 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705727 1.947463 39 H 5.313818 3.614355 5.023482 11.576238 2.721008 40 H 7.600917 6.122090 5.853166 15.093025 4.741138 41 H 7.618098 5.378658 5.937733 14.050917 4.728058 42 H 6.403149 3.239100 2.152896 12.836429 4.033929 43 H 3.363211 7.399811 8.747857 7.766865 5.879750 44 H 7.109317 2.106054 2.153128 11.815289 5.000955 45 H 4.119027 8.312148 9.931765 5.643786 7.164706 46 H 2.457038 5.730388 7.888684 5.664870 4.831847 47 H 5.859345 9.680026 11.443545 3.498818 8.942899 48 H 4.855042 7.596757 9.742341 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945569 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958616 5.569068 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717976 8.379654 6.637368 4.749028 27 C 5.235703 5.800046 7.084969 5.411807 4.131518 28 C 7.387082 7.837565 9.481633 7.716441 5.997691 29 C 6.600336 7.063833 8.354736 6.686949 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316515 10.778632 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433352 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447265 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907988 8.652046 6.940964 4.881737 46 H 4.579953 5.191930 6.236099 4.654916 3.720348 47 H 8.327714 8.744628 10.467189 8.689951 6.895535 48 H 7.060016 7.484265 8.597885 7.016983 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840914 4.573873 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956724 4.416602 7.272376 5.641806 5.158813 26 C 9.162226 9.209601 2.517896 10.531439 10.576825 27 C 8.138294 7.622349 2.489575 9.448134 8.999692 28 C 10.356833 10.203582 3.790191 11.719909 11.585260 29 C 9.459654 8.791318 3.771811 10.753239 10.159591 30 C 10.498891 10.024469 4.287608 11.829376 11.404247 31 C 11.845392 11.243216 5.719866 13.162129 12.614281 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901653 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609731 5.026199 36 H 3.396504 3.027140 5.370722 4.181597 3.873807 37 H 4.567154 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420540 5.399415 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979141 6.432624 5.630219 45 H 9.289903 9.603797 2.749820 10.659576 10.943631 46 H 7.373687 6.661017 2.676362 8.640309 8.028278 47 H 11.289510 11.234501 4.665269 12.660542 12.614377 48 H 9.794307 8.868636 4.638838 11.034999 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934613 0.000000 26 C 8.868929 3.039611 11.152166 1.406588 9.066601 27 C 7.936415 3.785971 9.804170 1.406209 7.702170 28 C 9.889259 4.425659 12.257750 2.431607 9.869682 29 C 9.059459 4.970882 11.040478 2.431449 8.628025 30 C 9.982947 5.237013 12.215371 2.813405 9.676546 31 C 11.200044 6.645679 13.488120 4.245679 10.739947 32 H 4.987356 4.229479 4.849482 5.704779 6.083196 33 H 3.211532 3.872676 6.152168 4.639157 3.882418 34 H 2.657685 4.647861 5.123996 6.047189 4.151559 35 H 6.444107 4.884759 5.766843 4.929722 6.572525 36 H 6.206067 5.795437 4.357344 6.425138 6.646284 37 H 7.052038 4.632483 5.965932 5.385463 7.644048 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731570 7.338948 3.378339 7.478493 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827952 9.486181 2.145993 9.897099 5.629579 42 H 1.080824 6.995116 5.199193 8.199058 3.155421 43 H 7.676022 1.079824 9.863068 2.953293 8.538011 44 H 3.141000 8.543574 6.308618 8.499106 1.081058 45 H 9.047005 2.742927 11.397146 2.166785 9.472309 46 H 7.318680 4.048891 8.898927 2.148982 6.977339 47 H 10.750886 5.085911 13.248465 3.414307 10.791228 48 H 9.363676 5.911744 11.191076 3.414182 8.700726 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737470 4.919904 6.828984 6.155792 7.016895 34 H 7.088883 6.485707 8.300292 7.790057 8.618193 35 H 6.265265 4.727611 7.209803 5.916497 7.067704 36 H 7.719046 6.400120 8.782345 7.643948 8.757382 37 H 6.542013 5.591779 7.647020 6.848314 7.788459 38 H 6.968478 5.261083 7.813473 6.331175 7.543008 39 H 8.871367 7.075458 9.757755 8.151953 9.444713 40 H 11.180757 10.266055 12.418311 11.598639 12.618270 41 H 11.281332 9.550886 12.218187 10.634127 11.930880 42 H 9.191312 8.490151 10.293125 9.670334 10.518887 43 H 2.930774 4.329795 4.270005 5.333140 5.316472 44 H 9.628225 8.115837 10.317755 8.917043 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903081 1.774250 38 H 8.706554 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562718 40 H 13.977864 4.505864 6.160836 4.659638 6.480030 41 H 13.078830 5.804860 6.626886 6.134029 5.586654 42 H 11.782957 4.949544 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723456 5.438741 5.937393 44 H 10.961304 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949255 7.117138 6.727735 46 H 4.607560 5.584862 4.428590 5.976722 3.873370 47 H 2.679847 8.980371 7.719599 9.141915 8.228041 48 H 2.681615 8.062942 6.639342 8.306961 6.133117 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986713 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386982 4.711028 43 H 6.827230 5.587351 6.720141 8.402111 9.377417 44 H 7.336353 8.394760 3.707971 4.753274 7.210394 45 H 8.027505 6.749921 7.501770 9.376936 11.219758 46 H 5.571650 4.982006 4.346214 6.057599 9.511338 47 H 9.767179 8.559480 8.845152 10.815276 13.320753 48 H 7.890378 7.263314 6.407466 8.122897 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718431 9.246690 2.269492 10.116241 0.000000 46 H 8.533412 7.937004 4.799434 7.367471 4.300682 47 H 13.268791 11.107460 4.719934 11.245534 2.456075 48 H 10.577490 10.065082 6.354230 8.869325 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062544084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2151 1064. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000347 -0.000001083 -0.000000826 2 9 0.000000176 -0.000001126 -0.000000225 3 9 -0.000000042 -0.000000014 -0.000000109 4 8 -0.000000123 0.000000516 0.000000195 5 7 -0.000000215 -0.000000465 0.000001065 6 7 0.000000145 0.000000044 -0.000000556 7 7 -0.000000264 -0.000000024 0.000001463 8 7 -0.000000346 -0.000000598 0.000001922 9 7 -0.000000226 0.000001500 0.000000086 10 6 -0.000000020 -0.000000081 0.000000041 11 6 0.000000106 -0.000000167 -0.000000653 12 6 -0.000000039 -0.000000531 0.000000460 13 6 -0.000000030 -0.000000058 -0.000000131 14 6 0.000000160 0.000000326 -0.000001081 15 6 0.000000093 -0.000000384 -0.000000569 16 6 0.000000221 -0.000000540 -0.000000197 17 6 -0.000000072 0.000000474 0.000000165 18 6 0.000000170 -0.000000260 -0.000000382 19 6 0.000000032 -0.000000595 -0.000000145 20 6 -0.000000001 0.000000525 0.000000079 21 6 -0.000000056 -0.000000970 0.000001398 22 6 0.000000202 -0.000000874 -0.000000744 23 6 0.000000066 0.000000006 -0.000000143 24 6 -0.000000002 0.000000128 -0.000000477 25 6 -0.000000378 -0.000000060 0.000001891 26 6 0.000000142 -0.000000117 -0.000000466 27 6 -0.000000006 0.000000745 -0.000000252 28 6 0.000000065 0.000000264 -0.000000400 29 6 -0.000000099 0.000001063 -0.000000051 30 6 -0.000000111 0.000000844 -0.000000186 31 6 -0.000000056 0.000001234 -0.000000061 32 1 0.000000244 -0.000000602 -0.000000785 33 1 -0.000000051 -0.000000554 0.000000524 34 1 0.000000049 -0.000001038 0.000000325 35 1 0.000000102 0.000000764 -0.000000923 36 1 0.000000173 0.000000456 -0.000001093 37 1 0.000000279 0.000000225 -0.000001525 38 1 -0.000000171 0.000000507 0.000000640 39 1 -0.000000161 0.000000884 0.000000229 40 1 0.000000157 -0.000000994 -0.000000274 41 1 -0.000000145 0.000000930 0.000000169 42 1 -0.000000116 -0.000001334 0.000001290 43 1 0.000000273 -0.000001171 -0.000000799 44 1 -0.000000477 0.000000281 0.000002237 45 1 0.000000190 -0.000000565 -0.000000628 46 1 -0.000000073 0.000000889 -0.000000153 47 1 0.000000078 0.000000070 -0.000000417 48 1 -0.000000191 0.000001530 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000026 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 Trust test= 0.00D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00317 0.00484 0.00582 Eigenvalues --- 0.00695 0.00956 0.01229 0.01387 0.01460 Eigenvalues --- 0.01748 0.01832 0.01912 0.01997 0.02018 Eigenvalues --- 0.02082 0.02089 0.02110 0.02126 0.02130 Eigenvalues --- 0.02137 0.02147 0.02162 0.02177 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02378 Eigenvalues --- 0.02445 0.02532 0.02833 0.02985 0.03804 Eigenvalues --- 0.04749 0.04883 0.05189 0.05525 0.05603 Eigenvalues --- 0.05617 0.05815 0.05930 0.06431 0.07127 Eigenvalues --- 0.07890 0.08130 0.08256 0.09412 0.12408 Eigenvalues --- 0.14440 0.15104 0.15275 0.15980 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16021 0.16084 0.16110 0.16315 0.17306 Eigenvalues --- 0.18065 0.18672 0.19857 0.20714 0.21953 Eigenvalues --- 0.22404 0.22678 0.22987 0.23927 0.24052 Eigenvalues --- 0.24212 0.24399 0.24771 0.24980 0.25010 Eigenvalues --- 0.25219 0.25558 0.25766 0.25976 0.26483 Eigenvalues --- 0.26961 0.27524 0.28239 0.29105 0.30731 Eigenvalues --- 0.31547 0.31797 0.32838 0.34159 0.34429 Eigenvalues --- 0.34540 0.34658 0.34688 0.34826 0.35154 Eigenvalues --- 0.35240 0.35432 0.35461 0.35517 0.35544 Eigenvalues --- 0.35630 0.35693 0.35736 0.35961 0.36105 Eigenvalues --- 0.36120 0.40793 0.41137 0.41232 0.41890 Eigenvalues --- 0.42518 0.42866 0.43896 0.44314 0.45352 Eigenvalues --- 0.45597 0.46133 0.46480 0.46906 0.47149 Eigenvalues --- 0.47242 0.47999 0.48808 0.49366 0.50766 Eigenvalues --- 0.51522 0.53159 0.53580 0.54746 0.59362 Eigenvalues --- 0.62242 0.63655 1.25485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.20526238D-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= 1.03532089D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.323466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798332 2.573586 2 9 0 -3.572326 -1.095918 1.759665 3 9 0 -7.055162 -1.116398 -1.391833 4 8 0 -0.881665 0.251773 -1.296564 5 7 0 -2.100863 2.061811 0.695111 6 7 0 1.546230 -1.029833 0.246292 7 7 0 -1.783326 2.763937 -0.428273 8 7 0 -3.431125 3.812773 0.715504 9 7 0 8.647346 1.037864 -1.643445 10 6 0 -1.568006 -0.225718 -0.156631 11 6 0 -0.895568 -1.586823 0.253533 12 6 0 -1.421190 0.808178 0.996144 13 6 0 -3.056807 -0.467984 -0.479439 14 6 0 -0.814545 -2.554454 -0.941484 15 6 0 0.474557 -1.415538 0.869720 16 6 0 -3.985490 -0.887744 0.477577 17 6 0 -3.549154 -0.280399 -1.777047 18 6 0 2.658455 -1.001100 1.070189 19 6 0 -5.327561 -1.112582 0.206101 20 6 0 -4.888650 -0.493068 -2.102010 21 6 0 -3.084927 2.704278 1.356096 22 6 0 2.416297 -1.385636 2.367681 23 6 0 -5.756780 -0.905718 -1.099521 24 6 0 3.951663 -0.572755 0.506306 25 6 0 -2.611857 3.799156 -0.368125 26 6 0 5.139239 -0.613947 1.258939 27 6 0 4.010822 -0.107350 -0.819335 28 6 0 6.345890 -0.201101 0.711892 29 6 0 5.213361 0.307367 -1.376630 30 6 0 6.392707 0.264625 -0.614118 31 6 0 7.636229 0.691115 -1.182599 32 1 0 -1.540982 -2.026103 1.019266 33 1 0 -0.359505 1.019329 1.139406 34 1 0 -1.841207 0.425646 1.925556 35 1 0 -0.158878 -2.148430 -1.712453 36 1 0 -1.805014 -2.721172 -1.371835 37 1 0 -0.415314 -3.518356 -0.614498 38 1 0 -1.052805 1.212445 -1.364466 39 1 0 -2.850143 0.033531 -2.542589 40 1 0 -6.007877 -1.435814 0.984253 41 1 0 -5.258281 -0.344611 -3.109979 42 1 0 -3.504665 2.338134 2.282346 43 1 0 3.104590 -1.445441 3.197558 44 1 0 -2.617172 4.566078 -1.130024 45 1 0 5.127225 -0.976988 2.281020 46 1 0 3.098162 -0.075280 -1.402143 47 1 0 7.255144 -0.238504 1.301785 48 1 0 5.246862 0.665872 -2.399706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457579 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155354 3.642765 6.245112 2.954564 0.000000 6 N 2.575860 5.338004 8.756421 3.149221 4.802186 7 N 6.021774 4.783940 6.616473 2.806758 1.362279 8 N 7.242195 5.020504 6.470799 4.819634 2.199063 9 N 9.388164 12.862915 15.851590 9.567670 11.047231 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381943 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762167 3.700683 18 C 2.554216 6.269530 10.021437 4.438881 5.672144 19 C 6.561745 2.344075 2.353298 4.887275 4.552745 20 C 7.443156 4.124157 2.363614 4.154451 4.703514 21 C 6.040739 3.852521 6.157227 4.231518 1.348350 22 C 1.725420 6.026378 10.193870 5.194647 5.923438 23 C 7.528234 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645588 11.182517 5.224102 6.603761 25 C 7.163256 5.423259 6.704745 4.054564 2.099989 26 C 4.729097 8.739244 12.489294 6.597829 7.739294 27 C 4.998043 8.070480 11.126633 4.928808 6.659693 28 C 6.106560 10.013468 13.596015 7.515088 8.744638 29 C 6.318790 9.433656 12.350871 6.095806 7.801799 30 C 6.798242 10.333819 13.540947 7.306325 8.779789 31 C 8.226543 11.725277 14.803644 8.529978 10.010772 32 H 2.780858 2.353676 6.086636 3.314587 4.138790 33 H 3.351899 3.896308 7.469961 2.606864 2.077617 34 H 3.478413 2.310726 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980446 2.540937 5.224347 36 H 4.792159 3.946027 5.489969 3.113943 5.218880 37 H 3.806424 4.633744 7.103607 3.859608 5.974480 38 H 5.276016 4.629981 6.438366 0.978157 2.462053 39 H 6.520611 4.506284 4.508743 2.339896 3.893333 40 H 6.955270 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603164 4.774821 5.498988 42 H 5.943779 3.474261 6.167610 4.903226 2.136897 43 H 2.457793 6.838927 11.153087 6.242428 6.757204 44 H 8.098453 6.428127 7.214904 4.653272 3.141503 45 H 4.459627 8.715971 12.724773 7.100403 7.999667 46 H 4.926664 7.452124 10.206569 3.994639 5.999625 47 H 6.805867 10.871013 14.588048 8.555667 9.653723 48 H 7.141063 9.908701 12.471251 6.240773 8.094171 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642128 12.615633 0.000000 10 C 3.241515 3.009683 4.532244 10.400033 0.000000 11 C 2.504530 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411320 1.555438 13 C 4.693646 3.474145 4.460143 11.857895 1.542538 14 C 3.050990 5.430213 7.080514 10.145190 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359457 4.739070 12.953580 2.585483 17 C 5.533398 3.768995 4.793829 12.268263 2.560017 18 C 1.384441 6.012513 7.770595 6.883894 4.468700 19 C 6.874407 5.290694 5.302366 14.259848 3.879736 20 C 6.870977 4.801304 5.348180 13.630011 3.857804 21 C 6.051683 2.209456 1.326262 12.223764 3.629638 22 C 2.320325 6.532469 7.996592 7.796695 4.857184 23 C 7.427016 5.450255 5.564813 14.544834 4.347098 24 C 2.462242 6.700526 8.589655 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662797 4.163408 26 C 3.756079 7.885347 9.661382 4.843463 6.865981 27 C 2.839146 6.478378 8.550185 4.846444 5.619299 28 C 4.892884 8.727862 10.568879 3.518430 7.961450 29 C 4.227272 7.475811 9.559918 3.520947 6.910827 30 C 5.089623 8.551527 10.529241 2.596307 7.988910 31 C 6.487794 9.674379 11.654778 1.164033 9.306511 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937438 2.743819 4.173472 9.426981 2.165717 34 H 4.051306 3.318353 3.932517 11.096050 2.198731 35 H 2.827603 5.330976 7.220701 9.365191 2.846586 36 H 4.087762 5.565717 7.049372 11.111073 2.785710 37 H 3.283499 6.432212 8.038001 10.195572 3.518495 38 H 3.791745 1.953777 4.091990 9.705732 1.947463 39 H 5.313821 3.614353 5.023482 11.576243 2.721008 40 H 7.600917 6.122089 5.853165 15.093026 4.741139 41 H 7.618101 5.378656 5.937732 14.050922 4.728058 42 H 6.403144 3.239100 2.152896 12.836428 4.033930 43 H 3.363211 7.399814 8.747856 7.766870 5.879751 44 H 7.109316 2.106054 2.153128 11.815297 5.000955 45 H 4.119033 8.312070 9.931666 5.643785 7.164682 46 H 2.457031 5.730489 7.888788 5.664870 4.831880 47 H 5.859348 9.679963 11.443465 3.498818 8.942881 48 H 4.855038 7.596839 9.742431 3.503370 7.229713 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853123 4.508255 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463459 5.945568 4.303657 2.231895 19 C 4.457546 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941911 2.548094 3.665136 6.171530 5.466203 22 C 3.934279 4.628200 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078229 5.360967 3.596195 25 C 5.686904 3.496408 4.291719 6.627778 6.184760 26 C 6.194854 6.717941 8.379644 6.637392 4.749031 27 C 5.235699 5.800078 7.084982 5.411784 4.131517 28 C 7.387085 7.837536 9.481625 7.716460 5.997692 29 C 6.600334 7.063861 8.354747 6.686929 5.520032 30 C 7.569652 7.996585 9.478827 7.745893 6.328445 31 C 8.946677 9.316515 10.778634 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141260 35 H 2.173296 4.203744 3.569624 1.090481 2.757896 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723346 38 H 3.237058 2.423142 2.761003 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433352 5.650709 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962617 6.447267 5.649759 43 H 4.968756 5.514318 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094930 7.347584 7.024065 45 H 6.384093 6.907927 8.652029 6.941006 4.881743 46 H 4.579946 5.191996 6.236124 4.654868 3.720344 47 H 8.327718 8.744582 10.467175 8.689980 6.895538 48 H 7.060011 7.484314 8.597905 7.016948 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429778 0.000000 21 C 3.805973 4.352056 6.840907 4.573874 5.043306 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299760 9.217418 25 C 4.956724 4.416601 7.272372 5.641804 5.158811 26 C 9.162214 9.209595 2.517897 10.531430 10.576821 27 C 8.138305 7.622362 2.489576 9.448144 8.999702 28 C 10.356824 10.203578 3.790192 11.719901 11.585257 29 C 9.459664 8.791329 3.771811 10.753248 10.159601 30 C 10.498892 10.024472 4.287609 11.829376 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750437 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513186 3.632493 5.486136 5.771245 34 H 2.901653 4.138219 4.797313 4.180591 5.133443 35 H 4.585687 3.871393 4.122721 5.609734 5.026204 36 H 3.396507 3.027142 5.370724 4.181600 3.873811 37 H 4.567155 4.653690 4.315415 5.530940 5.601410 38 H 4.050254 2.937783 4.959917 5.113314 4.262213 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155725 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830877 7.113638 4.420542 5.399417 43 H 7.614366 8.389060 2.218598 8.953256 9.637652 44 H 5.848149 4.977507 7.979138 6.432622 5.630216 45 H 9.289884 9.603785 2.749822 10.659561 10.943623 46 H 7.373709 6.661039 2.676362 8.640328 8.028296 47 H 11.289494 11.234492 4.665269 12.660529 12.614370 48 H 9.794325 8.868654 4.638838 11.035015 10.205898 21 22 23 24 25 21 C 0.000000 22 C 6.929226 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808629 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706253 7.934610 0.000000 26 C 8.868876 3.039609 11.152161 1.406588 9.066549 27 C 7.936461 3.785974 9.804180 1.406209 7.702225 28 C 9.889213 4.425659 12.257745 2.431608 9.869637 29 C 9.059501 4.970885 11.040487 2.431450 8.628077 30 C 9.982945 5.237015 12.215373 2.813406 9.676549 31 C 11.200044 6.645681 13.488123 4.245679 10.739952 32 H 4.987356 4.229478 4.849481 5.704779 6.083195 33 H 3.211531 3.872673 6.152168 4.639150 3.882419 34 H 2.657685 4.647855 5.123996 6.047182 4.151559 35 H 6.444109 4.884760 5.766847 4.929725 6.572527 36 H 6.206069 5.795438 4.357348 6.425141 6.646285 37 H 7.052039 4.632484 5.965935 5.385467 7.644049 38 H 3.708981 5.719582 5.165675 5.633065 3.180316 39 H 4.731570 7.338950 3.378339 7.478497 4.354883 40 H 5.081562 8.537160 2.164755 10.008283 6.384887 41 H 5.827952 9.486182 2.145993 9.897103 5.629577 42 H 1.080824 6.995108 5.199195 8.199049 3.155421 43 H 7.676020 1.079824 9.863066 2.953295 8.538013 44 H 3.141000 8.543573 6.308615 8.499104 1.081058 45 H 9.046913 2.742924 11.397135 2.166786 9.472218 46 H 7.318772 4.048895 8.898944 2.148982 6.977447 47 H 10.750813 5.085910 13.248456 3.414307 10.791154 48 H 9.363752 5.911748 11.191090 3.414182 8.700819 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832056 6.155047 8.101103 7.537013 8.417767 33 H 5.737427 4.919942 6.828949 6.155824 7.016893 34 H 7.088847 6.485735 8.300262 7.790081 8.618190 35 H 6.265289 4.727586 7.209823 5.916475 7.067704 36 H 7.719068 6.400099 8.782363 7.643929 8.757382 37 H 6.542050 5.591744 7.647050 6.848284 7.788459 38 H 6.968455 5.261117 7.813454 6.331204 7.543012 39 H 8.871362 7.075472 9.757752 8.151966 9.444717 40 H 11.180747 10.266064 12.418303 11.598648 12.618271 41 H 11.281330 9.550897 12.218187 10.634137 11.930885 42 H 9.191258 8.490192 10.293078 9.670372 10.518883 43 H 2.930772 4.329801 4.270005 5.333147 5.316476 44 H 9.628173 8.115896 10.317709 8.917101 9.997328 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977619 2.631077 1.779306 0.000000 35 H 8.313089 3.063898 4.267089 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558131 1.775899 37 H 9.103281 2.482567 4.865170 4.903081 1.774250 38 H 8.706559 4.050764 2.605250 3.473453 3.495095 39 H 10.594621 4.317732 4.553258 4.597394 3.562722 40 H 13.977864 4.505864 6.160836 4.659638 6.480033 41 H 13.078835 5.804859 6.626885 6.134029 5.586659 42 H 11.782955 4.949543 3.596886 2.559688 6.876189 43 H 6.654803 5.163668 4.723457 5.438738 5.937393 44 H 10.961311 7.016728 4.777739 5.204024 7.174054 45 H 4.590678 6.867143 5.949182 7.117077 6.727778 46 H 4.607560 5.584855 4.428669 5.976778 3.873313 47 H 2.679847 8.980376 7.719546 9.141869 8.228072 48 H 2.681615 8.062935 6.639397 8.307004 6.133077 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451171 0.000000 40 H 4.986717 6.178166 6.089540 4.956700 0.000000 41 H 4.538088 6.305110 4.812201 2.502809 4.302947 42 H 6.468263 7.227328 4.536301 5.386984 4.711030 43 H 6.827229 5.587350 6.720146 8.402113 9.377413 44 H 7.336353 8.394761 3.707972 4.753272 7.210392 45 H 8.027544 6.749987 7.501730 9.376927 11.219742 46 H 5.571607 4.981935 4.346284 6.057623 9.511356 47 H 9.767207 8.559526 8.845120 10.815269 13.320739 48 H 7.890344 7.263261 6.407516 8.122916 11.938903 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532544 7.670418 0.000000 44 H 5.916971 4.170808 9.359748 0.000000 45 H 11.718426 9.246597 2.269481 10.116149 0.000000 46 H 8.533428 7.937087 4.799442 7.367584 4.300682 47 H 13.268787 11.107387 4.719931 11.245457 2.456074 48 H 10.577504 10.065152 6.354237 8.869427 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061421438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001103 -0.000000731 2 9 0.000000181 -0.000001109 -0.000000324 3 9 0.000000039 0.000000003 -0.000000123 4 8 -0.000000104 0.000000498 0.000000214 5 7 -0.000000126 -0.000000448 0.000001093 6 7 -0.000000095 -0.000000061 -0.000000359 7 7 -0.000000352 0.000000057 0.000001254 8 7 -0.000000292 -0.000000683 0.000001919 9 7 -0.000000207 0.000001512 0.000000087 10 6 0.000000033 -0.000000089 0.000000069 11 6 0.000000244 -0.000000258 -0.000000627 12 6 0.000000004 -0.000000633 0.000000435 13 6 0.000000060 -0.000000085 0.000000238 14 6 0.000000161 0.000000415 -0.000001016 15 6 0.000000276 -0.000000245 -0.000000835 16 6 -0.000000002 -0.000000595 -0.000000149 17 6 -0.000000081 0.000000515 -0.000000019 18 6 0.000000248 -0.000000195 -0.000000662 19 6 0.000000049 -0.000000539 -0.000000372 20 6 -0.000000210 0.000000483 0.000000032 21 6 -0.000000279 -0.000000870 0.000001482 22 6 0.000000199 -0.000000856 -0.000000706 23 6 0.000000089 -0.000000073 0.000000218 24 6 0.000000167 0.000000085 -0.000000352 25 6 -0.000000236 -0.000000088 0.000001900 26 6 0.000000043 -0.000000078 -0.000000603 27 6 -0.000000136 0.000000668 -0.000000069 28 6 -0.000000069 0.000000179 -0.000000319 29 6 -0.000000150 0.000001122 -0.000000136 30 6 -0.000000015 0.000000821 -0.000000051 31 6 0.000000014 0.000001259 -0.000000129 32 1 0.000000215 -0.000000629 -0.000000795 33 1 -0.000000048 -0.000000524 0.000000516 34 1 0.000000042 -0.000001047 0.000000340 35 1 0.000000096 0.000000749 -0.000000917 36 1 0.000000139 0.000000450 -0.000001117 37 1 0.000000279 0.000000240 -0.000001538 38 1 -0.000000168 0.000000550 0.000000671 39 1 -0.000000091 0.000000906 0.000000148 40 1 0.000000239 -0.000000961 -0.000000335 41 1 -0.000000127 0.000000937 0.000000131 42 1 -0.000000119 -0.000001360 0.000001293 43 1 0.000000326 -0.000001161 -0.000000736 44 1 -0.000000489 0.000000278 0.000002246 45 1 0.000000194 -0.000000601 -0.000000689 46 1 -0.000000091 0.000000934 -0.000000164 47 1 0.000000097 0.000000046 -0.000000455 48 1 -0.000000179 0.000001585 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000048 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 1.36D-12 DEPred=-1.32D-11 R=-1.03D-01 Trust test=-1.03D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00242 0.00309 0.00479 0.00600 Eigenvalues --- 0.00686 0.00957 0.01235 0.01391 0.01459 Eigenvalues --- 0.01748 0.01835 0.01913 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02126 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02177 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02383 Eigenvalues --- 0.02445 0.02532 0.02836 0.02997 0.03804 Eigenvalues --- 0.04740 0.04876 0.05187 0.05525 0.05601 Eigenvalues --- 0.05617 0.05819 0.05930 0.06428 0.07134 Eigenvalues --- 0.07896 0.08127 0.08252 0.09413 0.12412 Eigenvalues --- 0.14428 0.15098 0.15274 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16010 Eigenvalues --- 0.16022 0.16088 0.16112 0.16301 0.17306 Eigenvalues --- 0.18056 0.18673 0.19989 0.20868 0.21953 Eigenvalues --- 0.22405 0.22685 0.22973 0.23931 0.24049 Eigenvalues --- 0.24213 0.24392 0.24760 0.24973 0.25008 Eigenvalues --- 0.25219 0.25569 0.25767 0.25988 0.26473 Eigenvalues --- 0.26943 0.27518 0.28253 0.29070 0.30732 Eigenvalues --- 0.31521 0.31810 0.32910 0.34260 0.34427 Eigenvalues --- 0.34538 0.34656 0.34689 0.34835 0.35157 Eigenvalues --- 0.35239 0.35434 0.35464 0.35516 0.35540 Eigenvalues --- 0.35625 0.35699 0.35747 0.35958 0.36105 Eigenvalues --- 0.36129 0.40803 0.41124 0.41268 0.41905 Eigenvalues --- 0.42474 0.42952 0.43941 0.44264 0.45328 Eigenvalues --- 0.45593 0.46146 0.46540 0.46892 0.47150 Eigenvalues --- 0.47201 0.47966 0.48754 0.49364 0.50745 Eigenvalues --- 0.51521 0.53089 0.53520 0.54764 0.59427 Eigenvalues --- 0.62354 0.63688 1.25462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.99598329D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42292 0.57708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 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-3.13998 D97 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13840 D101 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00001 0.00000 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00001 0.00000 0.00001 -3.13129 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 -0.00000 -0.00000 -0.00310 D108 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13324 -0.00000 -0.00000 0.00000 -0.00000 3.13323 D112 -0.00526 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.633370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798319 2.573594 2 9 0 -3.572328 -1.095914 1.759667 3 9 0 -7.055160 -1.116408 -1.391834 4 8 0 -0.881664 0.251770 -1.296563 5 7 0 -2.100866 2.061814 0.695103 6 7 0 1.546231 -1.029832 0.246296 7 7 0 -1.783326 2.763936 -0.428283 8 7 0 -3.431127 3.812775 0.715486 9 7 0 8.647345 1.037867 -1.643446 10 6 0 -1.568007 -0.225718 -0.156629 11 6 0 -0.895567 -1.586821 0.253540 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941473 15 6 0 0.474558 -1.415533 0.869726 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549152 -0.280407 -1.777047 18 6 0 2.658456 -1.001097 1.070192 19 6 0 -5.327561 -1.112585 0.206102 20 6 0 -4.888648 -0.493078 -2.102011 21 6 0 -3.084931 2.704283 1.356083 22 6 0 2.416298 -1.385626 2.367687 23 6 0 -5.756778 -0.905726 -1.099521 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611857 3.799155 -0.368140 26 6 0 5.139248 -0.613993 1.258924 27 6 0 4.010814 -0.107307 -0.819319 28 6 0 6.345899 -0.201146 0.711876 29 6 0 5.213353 0.307412 -1.376614 30 6 0 6.392707 0.264626 -0.614118 31 6 0 7.636228 0.691116 -1.182599 32 1 0 -1.540982 -2.026099 1.019275 33 1 0 -0.359508 1.019334 1.139405 34 1 0 -1.841211 0.425654 1.925555 35 1 0 -0.158877 -2.148435 -1.712444 36 1 0 -1.805013 -2.721176 -1.371824 37 1 0 -0.415312 -3.518357 -0.614485 38 1 0 -1.052803 1.212442 -1.364467 39 1 0 -2.850141 0.033522 -2.542590 40 1 0 -6.007877 -1.435815 0.984254 41 1 0 -5.258278 -0.344625 -3.109981 42 1 0 -3.504672 2.338142 2.282333 43 1 0 3.104592 -1.445424 3.197564 44 1 0 -2.617170 4.566074 -1.130041 45 1 0 5.127241 -0.977073 2.280991 46 1 0 3.098147 -0.075202 -1.402115 47 1 0 7.255160 -0.238585 1.301756 48 1 0 5.246846 0.665952 -2.399678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155354 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802188 7 N 6.021772 4.783942 6.616475 2.806757 1.362279 8 N 7.242196 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862916 15.851589 9.567669 11.047231 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126606 6.419977 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672148 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040741 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224102 6.603765 25 C 7.163256 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739253 12.489297 6.597836 7.739321 27 C 4.998042 8.070474 11.126628 4.928797 6.659669 28 C 6.106560 10.013476 13.596017 7.515093 8.744661 29 C 6.318789 9.433651 12.350867 6.095796 7.801777 30 C 6.798241 10.333820 13.540946 7.306324 8.779790 31 C 8.226543 11.725278 14.803642 8.529977 10.010773 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351897 3.896307 7.469961 2.606864 2.077617 34 H 3.478415 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981466 6.980444 2.540937 5.224346 36 H 4.792160 3.946025 5.489967 3.113943 5.218880 37 H 3.806425 4.633743 7.103606 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943782 3.474262 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153089 6.242425 6.757204 44 H 8.098452 6.428130 7.214908 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100415 7.999713 46 H 4.926663 7.452111 10.206560 3.994616 5.999575 47 H 6.805867 10.871025 14.588052 8.555677 9.653760 48 H 7.141063 9.908691 12.471244 6.240757 8.094132 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642125 12.615632 0.000000 10 C 3.241515 3.009683 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430212 7.080513 10.145190 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739072 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468701 19 C 6.874407 5.290696 5.302368 14.259848 3.879736 20 C 6.870976 4.801306 5.348180 13.630010 3.857804 21 C 6.051686 2.209456 1.326262 12.223765 3.629637 22 C 2.320325 6.532469 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570160 25 C 6.402057 1.327313 1.358541 11.662793 4.163408 26 C 3.756077 7.885373 9.661415 4.843463 6.865990 27 C 2.839147 6.478349 8.550156 4.846445 5.619290 28 C 4.892883 8.727885 10.568908 3.518430 7.961458 29 C 4.227274 7.475784 9.559890 3.520947 6.910819 30 C 5.089623 8.551526 10.529242 2.596307 7.988911 31 C 6.487794 9.674377 11.654778 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937442 2.743818 4.173471 9.426983 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330975 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283497 6.432211 8.038001 10.195572 3.518495 38 H 3.791744 1.953776 4.091988 9.705729 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853168 15.093026 4.741138 41 H 7.618099 5.378657 5.937731 14.050920 4.728058 42 H 6.403149 3.239100 2.152896 12.836431 4.033930 43 H 3.363211 7.399811 8.747856 7.766867 5.879750 44 H 7.109316 2.106054 2.153127 11.815292 5.000955 45 H 4.119030 8.312115 9.931723 5.643786 7.164696 46 H 2.457035 5.730431 7.888728 5.664870 4.831862 47 H 5.859346 9.679999 11.443512 3.498818 8.942892 48 H 4.855040 7.596792 9.742380 3.503369 7.229700 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463463 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717962 8.379650 6.637378 4.749030 27 C 5.235701 5.800061 7.084975 5.411797 4.131518 28 C 7.387083 7.837554 9.481630 7.716448 5.997691 29 C 6.600335 7.063847 8.354741 6.686940 5.520033 30 C 7.569652 7.996587 9.478827 7.745892 6.328445 31 C 8.946677 9.316517 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024064 45 H 6.384088 6.907963 8.652039 6.940982 4.881740 46 H 4.579950 5.191959 6.236110 4.654895 3.720346 47 H 8.327716 8.744610 10.467183 8.689963 6.895536 48 H 7.060014 7.484287 8.597894 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840912 4.573874 5.043305 22 C 6.693526 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956726 4.416601 7.272374 5.641807 5.158813 26 C 9.162221 9.209598 2.517896 10.531435 10.576824 27 C 8.138299 7.622355 2.489575 9.448138 8.999697 28 C 10.356830 10.203581 3.790191 11.719906 11.585259 29 C 9.459659 8.791323 3.771811 10.753243 10.159596 30 C 10.498892 10.024471 4.287608 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180590 5.133442 35 H 4.585685 3.871391 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315412 5.530939 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420541 5.399414 43 H 7.614367 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289895 9.603792 2.749821 10.659570 10.943628 46 H 7.373696 6.661027 2.676362 8.640318 8.028286 47 H 11.289503 11.234497 4.665269 12.660537 12.614375 48 H 9.794315 8.868644 4.638838 11.035006 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808634 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706256 7.934612 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066579 27 C 7.936436 3.785972 9.804175 1.406209 7.702193 28 C 9.889241 4.425659 12.257748 2.431607 9.869663 29 C 9.059478 4.970883 11.040482 2.431449 8.628047 30 C 9.982948 5.237014 12.215372 2.813406 9.676547 31 C 11.200045 6.645680 13.488122 4.245679 10.739949 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639155 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766845 4.929723 6.572525 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385464 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384891 41 H 5.827950 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995114 5.199193 8.199056 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543573 6.308618 8.499105 1.081058 45 H 9.046967 2.742926 11.397141 2.166785 9.472270 46 H 7.318720 4.048893 8.898935 2.148982 6.977385 47 H 10.750856 5.085911 13.248462 3.414307 10.791196 48 H 9.363709 5.911745 11.191082 3.414182 8.700766 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737453 4.919922 6.828971 6.155807 7.016896 34 H 7.088870 6.485721 8.300281 7.790069 8.618194 35 H 6.265275 4.727600 7.209811 5.916487 7.067704 36 H 7.719055 6.400110 8.782353 7.643940 8.757382 37 H 6.542028 5.591763 7.647032 6.848300 7.788458 38 H 6.968468 5.261097 7.813464 6.331187 7.543010 39 H 8.871365 7.075465 9.757754 8.151959 9.444715 40 H 11.180753 10.266059 12.418308 11.598643 12.618271 41 H 11.281332 9.550891 12.218187 10.634132 11.930883 42 H 9.191291 8.490170 10.293108 9.670352 10.518888 43 H 2.930773 4.329797 4.270005 5.333143 5.316474 44 H 9.628202 8.115862 10.317735 8.917067 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903082 1.774250 38 H 8.706556 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317733 4.553259 4.597393 3.562721 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134028 5.586656 42 H 11.782958 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723456 5.438741 5.937393 44 H 10.961306 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867138 5.949225 7.117114 6.727753 46 H 4.607560 5.584859 4.428625 5.976747 3.873345 47 H 2.679847 8.980373 7.719578 9.141898 8.228054 48 H 2.681615 8.062939 6.639367 8.306981 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753272 7.210396 45 H 8.027521 6.749948 7.501752 9.376932 11.219751 46 H 5.571631 4.981975 4.346244 6.057610 9.511346 47 H 9.767190 8.559499 8.845138 10.815273 13.320747 48 H 7.890363 7.263291 6.407487 8.122905 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718429 9.246652 2.269487 10.116202 0.000000 46 H 8.533419 7.937041 4.799437 7.367518 4.300682 47 H 13.268790 11.107431 4.719932 11.245501 2.456074 48 H 10.577496 10.065114 6.354233 8.869368 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061562881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2881 1682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 557. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3094 380. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000243 -0.000001115 -0.000000778 2 9 0.000000182 -0.000001121 -0.000000239 3 9 0.000000013 -0.000000006 -0.000000097 4 8 -0.000000091 0.000000494 0.000000211 5 7 -0.000000219 -0.000000512 0.000001176 6 7 0.000000069 -0.000000003 -0.000000456 7 7 -0.000000212 0.000000055 0.000001278 8 7 -0.000000261 -0.000000736 0.000001978 9 7 -0.000000200 0.000001505 0.000000074 10 6 -0.000000002 -0.000000077 -0.000000020 11 6 0.000000164 -0.000000216 -0.000000636 12 6 -0.000000023 -0.000000613 0.000000469 13 6 0.000000005 -0.000000039 -0.000000066 14 6 0.000000181 0.000000360 -0.000001084 15 6 0.000000245 -0.000000318 -0.000000667 16 6 0.000000136 -0.000000567 -0.000000145 17 6 -0.000000096 0.000000478 0.000000095 18 6 0.000000076 -0.000000235 -0.000000632 19 6 0.000000070 -0.000000583 -0.000000165 20 6 -0.000000030 0.000000515 0.000000085 21 6 -0.000000240 -0.000000796 0.000001407 22 6 0.000000264 -0.000000855 -0.000000687 23 6 0.000000017 -0.000000006 -0.000000144 24 6 0.000000060 0.000000128 -0.000000435 25 6 -0.000000420 -0.000000031 0.000001924 26 6 0.000000102 -0.000000115 -0.000000474 27 6 -0.000000027 0.000000725 -0.000000228 28 6 0.000000068 0.000000263 -0.000000399 29 6 -0.000000084 0.000001074 -0.000000061 30 6 -0.000000077 0.000000860 -0.000000209 31 6 -0.000000148 0.000001207 -0.000000019 32 1 0.000000214 -0.000000609 -0.000000783 33 1 -0.000000013 -0.000000541 0.000000525 34 1 0.000000044 -0.000001041 0.000000345 35 1 0.000000084 0.000000750 -0.000000903 36 1 0.000000168 0.000000457 -0.000001090 37 1 0.000000272 0.000000246 -0.000001525 38 1 -0.000000190 0.000000518 0.000000647 39 1 -0.000000153 0.000000884 0.000000223 40 1 0.000000159 -0.000000990 -0.000000284 41 1 -0.000000135 0.000000928 0.000000172 42 1 -0.000000079 -0.000001343 0.000001247 43 1 0.000000298 -0.000001171 -0.000000747 44 1 -0.000000465 0.000000264 0.000002237 45 1 0.000000197 -0.000000578 -0.000000653 46 1 -0.000000062 0.000000905 -0.000000137 47 1 0.000000088 0.000000056 -0.000000426 48 1 -0.000000192 0.000001543 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000017 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= -4.96D-11 DEPred=-1.63D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00242 0.00321 0.00484 0.00583 Eigenvalues --- 0.00695 0.00956 0.01230 0.01388 0.01460 Eigenvalues --- 0.01748 0.01837 0.01912 0.01997 0.02018 Eigenvalues --- 0.02082 0.02089 0.02110 0.02126 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02177 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02378 Eigenvalues --- 0.02445 0.02535 0.02833 0.02991 0.03803 Eigenvalues --- 0.04751 0.04879 0.05187 0.05525 0.05602 Eigenvalues --- 0.05616 0.05816 0.05926 0.06430 0.07128 Eigenvalues --- 0.07898 0.08129 0.08252 0.09413 0.12420 Eigenvalues --- 0.14417 0.15118 0.15290 0.15981 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16018 0.16086 0.16110 0.16312 0.17306 Eigenvalues --- 0.18071 0.18698 0.19919 0.20745 0.21953 Eigenvalues --- 0.22401 0.22675 0.22992 0.23924 0.24060 Eigenvalues --- 0.24209 0.24402 0.24760 0.24968 0.25007 Eigenvalues --- 0.25220 0.25566 0.25765 0.25984 0.26490 Eigenvalues --- 0.26968 0.27531 0.28241 0.29097 0.30737 Eigenvalues --- 0.31548 0.31801 0.32812 0.34240 0.34428 Eigenvalues --- 0.34539 0.34656 0.34689 0.34832 0.35156 Eigenvalues --- 0.35239 0.35433 0.35465 0.35516 0.35546 Eigenvalues --- 0.35632 0.35695 0.35740 0.35956 0.36107 Eigenvalues --- 0.36119 0.40768 0.41094 0.41245 0.41894 Eigenvalues --- 0.42488 0.42879 0.43931 0.44316 0.45359 Eigenvalues --- 0.45601 0.46143 0.46510 0.46908 0.47150 Eigenvalues --- 0.47256 0.47988 0.48797 0.49387 0.50857 Eigenvalues --- 0.51524 0.53156 0.53560 0.54769 0.59393 Eigenvalues --- 0.62436 0.63626 1.25508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.23943755D-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= 1.02555653D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.468273D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798321 2.573592 2 9 0 -3.572328 -1.095916 1.759666 3 9 0 -7.055161 -1.116405 -1.391835 4 8 0 -0.881664 0.251772 -1.296562 5 7 0 -2.100866 2.061813 0.695107 6 7 0 1.546231 -1.029832 0.246294 7 7 0 -1.783327 2.763937 -0.428278 8 7 0 -3.431128 3.812774 0.715494 9 7 0 8.647346 1.037863 -1.643447 10 6 0 -1.568007 -0.225718 -0.156629 11 6 0 -0.895567 -1.586822 0.253538 12 6 0 -1.421192 0.808181 0.996143 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554455 -0.941477 15 6 0 0.474558 -1.415534 0.869724 16 6 0 -3.985491 -0.887744 0.477577 17 6 0 -3.549152 -0.280404 -1.777048 18 6 0 2.658456 -1.001097 1.070191 19 6 0 -5.327561 -1.112585 0.206100 20 6 0 -4.888648 -0.493075 -2.102012 21 6 0 -3.084931 2.704281 1.356089 22 6 0 2.416298 -1.385627 2.367685 23 6 0 -5.756778 -0.905724 -1.099522 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611859 3.799156 -0.368133 26 6 0 5.139245 -0.613977 1.258929 27 6 0 4.010817 -0.107323 -0.819325 28 6 0 6.345896 -0.201131 0.711881 29 6 0 5.213356 0.307395 -1.376621 30 6 0 6.392707 0.264624 -0.614119 31 6 0 7.636229 0.691113 -1.182600 32 1 0 -1.540982 -2.026100 1.019273 33 1 0 -0.359508 1.019333 1.139406 34 1 0 -1.841210 0.425651 1.925556 35 1 0 -0.158877 -2.148432 -1.712447 36 1 0 -1.805013 -2.721174 -1.371827 37 1 0 -0.415312 -3.518356 -0.614489 38 1 0 -1.052804 1.212444 -1.364465 39 1 0 -2.850141 0.033525 -2.542589 40 1 0 -6.007877 -1.435816 0.984252 41 1 0 -5.258278 -0.344620 -3.109981 42 1 0 -3.504671 2.338138 2.282338 43 1 0 3.104591 -1.445426 3.197563 44 1 0 -2.617172 4.566076 -1.130033 45 1 0 5.127236 -0.977043 2.281001 46 1 0 3.098153 -0.075230 -1.402126 47 1 0 7.255155 -0.238558 1.301765 48 1 0 5.246852 0.665922 -2.399688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155353 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802189 7 N 6.021771 4.783941 6.616474 2.806758 1.362279 8 N 7.242194 5.020505 6.470800 4.819634 2.199063 9 N 9.388164 12.862917 15.851590 9.567670 11.047234 10 C 3.913735 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743285 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381943 4.152078 2.432485 2.948433 14 C 3.922590 4.126607 6.419977 2.829400 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040739 3.852522 6.157227 4.231518 1.348350 22 C 1.725421 6.026380 10.193871 5.194645 5.923439 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182517 5.224102 6.603765 25 C 7.163254 5.423261 6.704747 4.054564 2.099989 26 C 4.729097 8.739251 12.489296 6.597834 7.739313 27 C 4.998042 8.070477 11.126629 4.928801 6.659679 28 C 6.106560 10.013474 13.596017 7.515091 8.744655 29 C 6.318790 9.433654 12.350868 6.095800 7.801787 30 C 6.798242 10.333821 13.540947 7.306325 8.779792 31 C 8.226543 11.725279 14.803643 8.529978 10.010776 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351896 3.896308 7.469961 2.606864 2.077617 34 H 3.478413 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980444 2.540937 5.224347 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806426 4.633743 7.103606 3.859608 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943779 3.474261 6.167609 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242425 6.757203 44 H 8.098451 6.428129 7.214906 4.653272 3.141503 45 H 4.459626 8.715981 12.724776 7.100410 7.999698 46 H 4.926664 7.452117 10.206563 3.994624 5.999595 47 H 6.805867 10.871022 14.588050 8.555674 9.653749 48 H 7.141063 9.908695 12.471246 6.240763 8.094148 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642129 12.615636 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430213 7.080514 10.145189 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953581 2.585483 17 C 5.533397 3.768996 4.793829 12.268262 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874408 5.290695 5.302367 14.259849 3.879736 20 C 6.870976 4.801305 5.348180 13.630010 3.857804 21 C 6.051686 2.209457 1.326262 12.223768 3.629638 22 C 2.320325 6.532468 7.996593 7.796695 4.857184 23 C 7.427016 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662798 4.163409 26 C 3.756077 7.885365 9.661405 4.843463 6.865987 27 C 2.839147 6.478361 8.550168 4.846445 5.619294 28 C 4.892883 8.727879 10.568900 3.518430 7.961455 29 C 4.227273 7.475796 9.559902 3.520947 6.910823 30 C 5.089623 8.551528 10.529244 2.596307 7.988911 31 C 6.487794 9.674381 11.654781 1.164033 9.306512 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937442 2.743818 4.173471 9.426984 2.165717 34 H 4.051309 3.318353 3.932517 11.096053 2.198730 35 H 2.827601 5.330976 7.220700 9.365191 2.846585 36 H 4.087761 5.565717 7.049371 11.111073 2.785710 37 H 3.283497 6.432212 8.038001 10.195571 3.518495 38 H 3.791745 1.953777 4.091989 9.705731 1.947463 39 H 5.313820 3.614354 5.023482 11.576241 2.721008 40 H 7.600917 6.122090 5.853166 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050920 4.728058 42 H 6.403148 3.239100 2.152896 12.836433 4.033930 43 H 3.363211 7.399811 8.747855 7.766868 5.879750 44 H 7.109317 2.106054 2.153127 11.815297 5.000956 45 H 4.119031 8.312100 9.931704 5.643786 7.164691 46 H 2.457034 5.730453 7.888751 5.664870 4.831869 47 H 5.859347 9.679988 11.443498 3.498818 8.942888 48 H 4.855039 7.596812 9.742401 3.503369 7.229706 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628201 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627778 6.184759 26 C 6.194853 6.717956 8.379648 6.637382 4.749030 27 C 5.235701 5.800069 7.084978 5.411792 4.131517 28 C 7.387084 7.837549 9.481628 7.716452 5.997692 29 C 6.600335 7.063854 8.354744 6.686936 5.520033 30 C 7.569652 7.996588 9.478827 7.745892 6.328445 31 C 8.946677 9.316518 10.778635 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433352 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907951 8.652036 6.940990 4.881741 46 H 4.579949 5.191974 6.236116 4.654885 3.720345 47 H 8.327716 8.744602 10.467180 8.689968 6.895537 48 H 7.060013 7.484299 8.597898 7.016960 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693526 7.347579 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641806 5.158813 26 C 9.162219 9.209597 2.517896 10.531434 10.576823 27 C 8.138302 7.622357 2.489576 9.448141 8.999698 28 C 10.356828 10.203579 3.790191 11.719905 11.585258 29 C 9.459661 8.791325 3.771811 10.753245 10.159598 30 C 10.498893 10.024472 4.287609 11.829377 11.404249 31 C 11.845394 11.243219 5.719867 13.162131 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180591 5.133443 35 H 4.585686 3.871391 4.122720 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420541 5.399415 43 H 7.614367 8.389060 2.218597 8.953258 9.637652 44 H 5.848150 4.977508 7.979139 6.432624 5.630218 45 H 9.289892 9.603790 2.749821 10.659567 10.943626 46 H 7.373701 6.661031 2.676362 8.640322 8.028289 47 H 11.289501 11.234495 4.665269 12.660535 12.614373 48 H 9.794319 8.868648 4.638838 11.035010 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808634 2.546142 9.845984 0.000000 25 C 2.096542 7.723278 5.706255 7.934612 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066570 27 C 7.936447 3.785972 9.804177 1.406209 7.702207 28 C 9.889233 4.425659 12.257747 2.431607 9.869656 29 C 9.059489 4.970884 11.040484 2.431449 8.628061 30 C 9.982949 5.237014 12.215373 2.813406 9.676551 31 C 11.200048 6.645680 13.488122 4.245679 10.739953 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872673 6.152168 4.639155 3.882418 34 H 2.657685 4.647858 5.123996 6.047187 4.151559 35 H 6.444108 4.884760 5.766845 4.929723 6.572526 36 H 6.206068 5.795438 4.357346 6.425139 6.646285 37 H 7.052039 4.632485 5.965934 5.385465 7.644049 38 H 3.708980 5.719579 5.165676 5.633064 3.180316 39 H 4.731570 7.338949 3.378339 7.478495 4.354884 40 H 5.081562 8.537161 2.164755 10.008284 6.384889 41 H 5.827951 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995111 5.199193 8.199056 3.155421 43 H 7.676020 1.079824 9.863067 2.953294 8.538010 44 H 3.141000 8.543572 6.308617 8.499106 1.081058 45 H 9.046950 2.742925 11.397139 2.166785 9.472252 46 H 7.318740 4.048894 8.898938 2.148982 6.977409 47 H 10.750843 5.085911 13.248460 3.414307 10.791183 48 H 9.363727 5.911746 11.191085 3.414182 8.700788 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919931 6.828965 6.155815 7.016897 34 H 7.088863 6.485727 8.300276 7.790075 8.618195 35 H 6.265280 4.727594 7.209815 5.916482 7.067703 36 H 7.719059 6.400106 8.782356 7.643936 8.757381 37 H 6.542035 5.591756 7.647037 6.848294 7.788458 38 H 6.968463 5.261104 7.813461 6.331194 7.543011 39 H 8.871364 7.075467 9.757753 8.151961 9.444715 40 H 11.180751 10.266062 12.418307 11.598645 12.618272 41 H 11.281331 9.550893 12.218187 10.634133 11.930883 42 H 9.191281 8.490180 10.293100 9.670362 10.518889 43 H 2.930772 4.329798 4.270005 5.333144 5.316474 44 H 9.628193 8.115876 10.317728 8.917082 9.997329 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268788 0.000000 34 H 9.977623 2.631077 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558131 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495095 39 H 10.594619 4.317733 4.553258 4.597393 3.562720 40 H 13.977865 4.505865 6.160836 4.659637 6.480032 41 H 13.078833 5.804860 6.626886 6.134029 5.586656 42 H 11.782960 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723455 5.438739 5.937393 44 H 10.961311 7.016729 4.777739 5.204024 7.174054 45 H 4.590678 6.867139 5.949211 7.117101 6.727761 46 H 4.607560 5.584858 4.428642 5.976760 3.873334 47 H 2.679847 8.980374 7.719568 9.141889 8.228059 48 H 2.681615 8.062938 6.639380 8.306991 6.133091 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587352 6.720142 8.402111 9.377415 44 H 7.336354 8.394761 3.707972 4.753273 7.210394 45 H 8.027529 6.749961 7.501744 9.376930 11.219749 46 H 5.571622 4.981960 4.346259 6.057614 9.511350 47 H 9.767196 8.559507 8.845132 10.815271 13.320745 48 H 7.890356 7.263279 6.407499 8.122909 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670420 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718428 9.246634 2.269484 10.116184 0.000000 46 H 8.533422 7.937059 4.799439 7.367544 4.300682 47 H 13.268789 11.107418 4.719932 11.245488 2.456074 48 H 10.577499 10.065130 6.354234 8.869392 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061172991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2467 956. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001085 -0.000000820 2 9 0.000000178 -0.000001109 -0.000000311 3 9 0.000000033 -0.000000002 -0.000000105 4 8 -0.000000089 0.000000514 0.000000203 5 7 -0.000000110 -0.000000504 0.000001054 6 7 0.000000057 0.000000013 -0.000000491 7 7 -0.000000333 0.000000034 0.000001407 8 7 -0.000000356 -0.000000575 0.000001944 9 7 -0.000000138 0.000001529 0.000000051 10 6 -0.000000003 -0.000000063 0.000000053 11 6 0.000000168 -0.000000218 -0.000000624 12 6 -0.000000028 -0.000000582 0.000000487 13 6 0.000000026 -0.000000074 0.000000079 14 6 0.000000166 0.000000369 -0.000001052 15 6 0.000000136 -0.000000349 -0.000000636 16 6 0.000000040 -0.000000590 -0.000000152 17 6 -0.000000060 0.000000490 0.000000074 18 6 0.000000178 -0.000000250 -0.000000552 19 6 0.000000124 -0.000000558 -0.000000231 20 6 -0.000000131 0.000000500 0.000000055 21 6 -0.000000171 -0.000000934 0.000001422 22 6 0.000000237 -0.000000855 -0.000000690 23 6 0.000000028 -0.000000039 0.000000022 24 6 0.000000106 0.000000112 -0.000000388 25 6 -0.000000294 -0.000000113 0.000001859 26 6 0.000000139 -0.000000103 -0.000000521 27 6 -0.000000050 0.000000726 -0.000000194 28 6 0.000000028 0.000000245 -0.000000424 29 6 -0.000000044 0.000001105 -0.000000073 30 6 -0.000000004 0.000000850 -0.000000143 31 6 -0.000000277 0.000001165 0.000000023 32 1 0.000000226 -0.000000602 -0.000000806 33 1 -0.000000060 -0.000000549 0.000000519 34 1 0.000000059 -0.000001033 0.000000323 35 1 0.000000101 0.000000754 -0.000000928 36 1 0.000000161 0.000000454 -0.000001098 37 1 0.000000277 0.000000238 -0.000001529 38 1 -0.000000182 0.000000522 0.000000642 39 1 -0.000000125 0.000000897 0.000000179 40 1 0.000000191 -0.000000975 -0.000000318 41 1 -0.000000135 0.000000935 0.000000139 42 1 -0.000000111 -0.000001354 0.000001296 43 1 0.000000282 -0.000001166 -0.000000773 44 1 -0.000000483 0.000000287 0.000002237 45 1 0.000000194 -0.000000586 -0.000000680 46 1 -0.000000090 0.000000922 -0.000000157 47 1 0.000000056 0.000000044 -0.000000451 48 1 -0.000000202 0.000001562 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000024 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 Trust test= 0.00D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00310 0.00480 0.00601 Eigenvalues --- 0.00687 0.00956 0.01233 0.01391 0.01459 Eigenvalues --- 0.01748 0.01838 0.01913 0.01997 0.02018 Eigenvalues --- 0.02081 0.02090 0.02110 0.02126 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02178 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02252 0.02382 Eigenvalues --- 0.02445 0.02534 0.02836 0.02997 0.03803 Eigenvalues --- 0.04747 0.04879 0.05188 0.05525 0.05602 Eigenvalues --- 0.05616 0.05821 0.05940 0.06428 0.07133 Eigenvalues --- 0.07905 0.08127 0.08249 0.09418 0.12420 Eigenvalues --- 0.14423 0.15138 0.15288 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16023 0.16087 0.16110 0.16310 0.17303 Eigenvalues --- 0.18061 0.18703 0.19995 0.20868 0.21954 Eigenvalues --- 0.22403 0.22685 0.22990 0.23941 0.24054 Eigenvalues --- 0.24212 0.24395 0.24771 0.24971 0.25007 Eigenvalues --- 0.25221 0.25583 0.25767 0.25995 0.26480 Eigenvalues --- 0.26966 0.27520 0.28250 0.29093 0.30742 Eigenvalues --- 0.31555 0.31811 0.32946 0.34266 0.34428 Eigenvalues --- 0.34538 0.34658 0.34689 0.34838 0.35157 Eigenvalues --- 0.35239 0.35433 0.35460 0.35519 0.35544 Eigenvalues --- 0.35629 0.35700 0.35746 0.35959 0.36114 Eigenvalues --- 0.36137 0.40723 0.41135 0.41230 0.41898 Eigenvalues --- 0.42454 0.42918 0.43931 0.44281 0.45355 Eigenvalues --- 0.45596 0.46153 0.46564 0.46914 0.47145 Eigenvalues --- 0.47247 0.47982 0.48811 0.49351 0.50802 Eigenvalues --- 0.51521 0.53110 0.53544 0.54772 0.59440 Eigenvalues --- 0.62409 0.63666 1.25457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.00688495D-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= 1.04007968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.872669D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798302 2.573604 2 9 0 -3.572331 -1.095904 1.759670 3 9 0 -7.055156 -1.116420 -1.391839 4 8 0 -0.881662 0.251768 -1.296560 5 7 0 -2.100869 2.061817 0.695097 6 7 0 1.546231 -1.029831 0.246300 7 7 0 -1.783330 2.763936 -0.428291 8 7 0 -3.431135 3.812776 0.715471 9 7 0 8.647344 1.037866 -1.643448 10 6 0 -1.568006 -0.225717 -0.156626 11 6 0 -0.895567 -1.586818 0.253549 12 6 0 -1.421194 0.808188 0.996141 13 6 0 -3.056805 -0.467987 -0.479438 14 6 0 -0.814543 -2.554459 -0.941460 15 6 0 0.474558 -1.415527 0.869734 16 6 0 -3.985491 -0.887741 0.477579 17 6 0 -3.549148 -0.280416 -1.777049 18 6 0 2.658457 -1.001094 1.070195 19 6 0 -5.327560 -1.112585 0.206100 20 6 0 -4.888642 -0.493091 -2.102015 21 6 0 -3.084937 2.704286 1.356073 22 6 0 2.416300 -1.385612 2.367693 23 6 0 -5.756775 -0.905734 -1.099525 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611863 3.799153 -0.368153 26 6 0 5.139259 -0.614045 1.258906 27 6 0 4.010805 -0.107259 -0.819301 28 6 0 6.345909 -0.201198 0.711858 29 6 0 5.213343 0.307461 -1.376598 30 6 0 6.392707 0.264625 -0.614119 31 6 0 7.636228 0.691115 -1.182601 32 1 0 -1.540982 -2.026092 1.019286 33 1 0 -0.359510 1.019342 1.139404 34 1 0 -1.841212 0.425662 1.925556 35 1 0 -0.158876 -2.148440 -1.712433 36 1 0 -1.805012 -2.721181 -1.371810 37 1 0 -0.415311 -3.518357 -0.614467 38 1 0 -1.052804 1.212439 -1.364470 39 1 0 -2.850135 0.033509 -2.542592 40 1 0 -6.007878 -1.435812 0.984253 41 1 0 -5.258270 -0.344644 -3.109987 42 1 0 -3.504678 2.338148 2.282324 43 1 0 3.104593 -1.445400 3.197572 44 1 0 -2.617177 4.566069 -1.130058 45 1 0 5.127260 -0.977169 2.280957 46 1 0 3.098131 -0.075117 -1.402084 47 1 0 7.255178 -0.238678 1.301722 48 1 0 5.246829 0.666039 -2.399648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674959 4.289110 6.324006 0.000000 5 N 5.155352 3.642762 6.245114 2.954563 0.000000 6 N 2.575860 5.338008 8.756418 3.149218 4.802191 7 N 6.021770 4.783938 6.616475 2.806757 1.362279 8 N 7.242194 5.020500 6.470800 4.819633 2.199063 9 N 9.388162 12.862917 15.851585 9.567666 11.047232 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392895 2.404876 3.867849 12 C 3.743284 2.972529 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922591 4.126606 6.419973 2.829401 5.063887 15 C 1.768499 4.155894 7.867704 3.051562 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506994 17 C 6.304469 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269535 10.021436 4.438877 5.672151 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703517 21 C 6.040739 3.852517 6.157228 4.231517 1.348350 22 C 1.725421 6.026385 10.193871 5.194642 5.923441 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645594 11.182514 5.224099 6.603770 25 C 7.163253 5.423257 6.704748 4.054563 2.099989 26 C 4.729097 8.739265 12.489299 6.597842 7.739352 27 C 4.998041 8.070468 11.126621 4.928783 6.659643 28 C 6.106560 10.013486 13.596019 7.515098 8.744689 29 C 6.318788 9.433645 12.350859 6.095784 7.801755 30 C 6.798240 10.333822 13.540943 7.306321 8.779793 31 C 8.226542 11.725279 14.803638 8.529973 10.010775 32 H 2.780861 2.353677 6.086636 3.314587 4.138789 33 H 3.351895 3.896307 7.469963 2.606863 2.077617 34 H 3.478413 2.310726 6.369327 3.366453 2.063602 35 H 4.396071 4.981466 6.980438 2.540938 5.224347 36 H 4.792161 3.946024 5.489961 3.113946 5.218879 37 H 3.806427 4.633744 7.103602 3.859608 5.974480 38 H 5.276012 4.629980 6.438367 0.978157 2.462052 39 H 6.520609 4.506284 4.508743 2.339898 3.893335 40 H 6.955275 2.578507 2.616221 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498991 42 H 5.943780 3.474257 6.167610 4.903224 2.136897 43 H 2.457794 6.838934 11.153090 6.242421 6.757202 44 H 8.098450 6.428125 7.214906 4.653271 3.141503 45 H 4.459626 8.716003 12.724782 7.100426 7.999765 46 H 4.926662 7.452097 10.206549 3.994588 5.999521 47 H 6.805867 10.871039 14.588055 8.555686 9.653802 48 H 7.141061 9.908680 12.471233 6.240738 8.094091 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642127 12.615636 0.000000 10 C 3.241515 3.009683 4.532243 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570180 2.446447 3.625767 10.411323 1.555437 13 C 4.693645 3.474145 4.460141 11.857893 1.542538 14 C 3.050986 5.430213 7.080512 10.145190 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359456 4.739068 12.953580 2.585483 17 C 5.533394 3.768997 4.793830 12.268257 2.560017 18 C 1.384441 6.012518 7.770604 6.883893 4.468701 19 C 6.874407 5.290694 5.302365 14.259846 3.879736 20 C 6.870973 4.801306 5.348182 13.630005 3.857804 21 C 6.051690 2.209456 1.326262 12.223768 3.629636 22 C 2.320325 6.532470 7.996597 7.796692 4.857184 23 C 7.427014 5.450257 5.564814 14.544829 4.347098 24 C 2.462242 6.700533 8.589666 5.409709 5.570160 25 C 6.402061 1.327313 1.358541 11.662796 4.163408 26 C 3.756075 7.885406 9.661455 4.843462 6.865999 27 C 2.839150 6.478321 8.550126 4.846444 5.619279 28 C 4.892882 8.727914 10.568945 3.518430 7.961465 29 C 4.227275 7.475759 9.559863 3.520947 6.910810 30 C 5.089623 8.551529 10.529247 2.596307 7.988910 31 C 6.487794 9.674380 11.654782 1.164033 9.306510 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426984 2.165716 34 H 4.051312 3.318353 3.932518 11.096053 2.198731 35 H 2.827598 5.330976 7.220699 9.365192 2.846585 36 H 4.087759 5.565717 7.049369 11.111074 2.785710 37 H 3.283493 6.432211 8.038000 10.195572 3.518494 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313816 3.614356 5.023484 11.576235 2.721008 40 H 7.600918 6.122089 5.853164 15.093025 4.741138 41 H 7.618095 5.378659 5.937735 14.050914 4.728058 42 H 6.403152 3.239100 2.152896 12.836434 4.033928 43 H 3.363212 7.399809 8.747855 7.766864 5.879749 44 H 7.109319 2.106054 2.153128 11.815295 5.000955 45 H 4.119026 8.312168 9.931789 5.643786 7.164711 46 H 2.457040 5.730370 7.888666 5.664870 4.831840 47 H 5.859344 9.680044 11.443568 3.498817 8.942904 48 H 4.855043 7.596746 9.742329 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508257 17 C 3.587688 3.661124 1.400493 3.653429 4.948146 18 C 3.693382 4.463466 5.945568 4.303653 2.231895 19 C 4.457546 4.424165 2.458007 4.874753 5.847800 20 C 4.763357 4.828571 2.447246 4.711094 6.200492 21 C 4.941911 2.548094 3.665134 6.171528 5.466205 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091760 5.111419 2.804633 5.212383 6.554950 24 C 4.958615 5.569071 7.078229 5.360962 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194849 6.717986 8.379656 6.637362 4.749028 27 C 5.235703 5.800042 7.084966 5.411810 4.131519 28 C 7.387081 7.837574 9.481635 7.716435 5.997690 29 C 6.600337 7.063830 8.354733 6.686952 5.520034 30 C 7.569651 7.996589 9.478825 7.745891 6.328445 31 C 8.946677 9.316518 10.778632 9.055795 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839061 4.260863 3.141263 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423142 2.761003 3.798055 3.772361 39 H 3.776797 3.894179 2.133264 3.661262 4.979684 40 H 5.166474 5.106206 3.433352 5.650705 6.483479 41 H 5.647083 5.736939 3.432412 5.415949 7.060473 42 H 5.131155 2.887204 3.962614 6.447264 5.649762 43 H 4.968757 5.514317 7.241447 5.806997 3.512379 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384082 6.908003 8.652050 6.940954 4.881736 46 H 4.579955 5.191918 6.236093 4.654925 3.720349 47 H 8.327713 8.744640 10.467192 8.689943 6.895535 48 H 7.060017 7.484258 8.597881 7.016989 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805970 4.352056 6.840917 4.573872 5.043307 22 C 6.693529 7.347578 1.374771 8.044526 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943455 7.846105 1.474391 9.299761 9.217414 25 C 4.956722 4.416602 7.272378 5.641804 5.158814 26 C 9.162229 9.209601 2.517896 10.531441 10.576825 27 C 8.138292 7.622345 2.489575 9.448132 8.999688 28 C 10.356836 10.203582 3.790191 11.719911 11.585259 29 C 9.459652 8.791314 3.771811 10.753237 10.159587 30 C 10.498892 10.024467 4.287608 11.829375 11.404245 31 C 11.845393 11.243214 5.719866 13.162128 12.614279 32 H 2.750438 3.860000 4.323020 3.979188 4.826949 33 H 4.150026 4.513187 3.632502 5.486136 5.771247 34 H 2.901654 4.138221 4.797322 4.180593 5.133445 35 H 4.585683 3.871386 4.122716 5.609729 5.026195 36 H 3.396502 3.027138 5.370720 4.181594 3.873805 37 H 4.567153 4.653686 4.315408 5.530937 5.601404 38 H 4.050254 2.937783 4.959917 5.113313 4.262214 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155725 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727552 4.830876 7.113650 4.420539 5.399417 43 H 7.614370 8.389058 2.218597 8.953260 9.637651 44 H 5.848148 4.977508 7.979143 6.432622 5.630219 45 H 9.289908 9.603798 2.749819 10.659580 10.943632 46 H 7.373682 6.661010 2.676362 8.640305 8.028272 47 H 11.289514 11.234502 4.665269 12.660545 12.614378 48 H 9.794304 8.868631 4.638838 11.034996 10.205878 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808641 2.546141 9.845982 0.000000 25 C 2.096542 7.723281 5.706255 7.934618 0.000000 26 C 8.868944 3.039611 11.152167 1.406588 9.066617 27 C 7.936410 3.785970 9.804167 1.406209 7.702163 28 C 9.889273 4.425659 12.257750 2.431607 9.869697 29 C 9.059455 4.970881 11.040475 2.431449 8.628020 30 C 9.982952 5.237012 12.215370 2.813405 9.676552 31 C 11.200049 6.645678 13.488119 4.245679 10.739953 32 H 4.987354 4.229479 4.849481 5.704779 6.083194 33 H 3.211532 3.872676 6.152169 4.639161 3.882419 34 H 2.657685 4.647861 5.123998 6.047192 4.151559 35 H 6.444107 4.884759 5.766840 4.929720 6.572526 36 H 6.206066 5.795437 4.357341 6.425136 6.646284 37 H 7.052037 4.632483 5.965930 5.385460 7.644048 38 H 3.708980 5.719579 5.165675 5.633066 3.180315 39 H 4.731572 7.338947 3.378339 7.478491 4.354886 40 H 5.081560 8.537165 2.164755 10.008286 6.384887 41 H 5.827954 9.486180 2.145993 9.897097 5.629581 42 H 1.080824 6.995116 5.199194 8.199063 3.155421 43 H 7.676021 1.079824 9.863068 2.953293 8.538009 44 H 3.141001 8.543574 6.308617 8.499111 1.081058 45 H 9.047028 2.742928 11.397148 2.166785 9.472332 46 H 7.318664 4.048890 8.898922 2.148982 6.977321 47 H 10.750906 5.085912 13.248467 3.414307 10.791249 48 H 9.363665 5.911743 11.191071 3.414182 8.700713 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155052 8.101099 7.537017 8.417767 33 H 5.737482 4.919899 6.828994 6.155788 7.016899 34 H 7.088893 6.485703 8.300300 7.790054 8.618196 35 H 6.265258 4.727615 7.209797 5.916500 7.067702 36 H 7.719040 6.400123 8.782340 7.643951 8.757381 37 H 6.542003 5.591784 7.647011 6.848318 7.788456 38 H 6.968485 5.261078 7.813479 6.331171 7.543010 39 H 8.871366 7.075454 9.757754 8.151949 9.444710 40 H 11.180760 10.266054 12.418314 11.598638 12.618271 41 H 11.281330 9.550882 12.218186 10.634122 11.930877 42 H 9.191326 8.490145 10.293139 9.670330 10.518892 43 H 2.930775 4.329793 4.270005 5.333139 5.316471 44 H 9.628241 8.115830 10.317771 8.917038 9.997330 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268787 0.000000 34 H 9.977624 2.631076 1.779306 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504036 4.731509 4.558130 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774249 38 H 8.706556 4.050764 2.605250 3.473452 3.495095 39 H 10.594613 4.317732 4.553259 4.597396 3.562715 40 H 13.977864 4.505864 6.160837 4.659639 6.480028 41 H 13.078826 5.804859 6.626887 6.134031 5.586650 42 H 11.782962 4.949541 3.596887 2.559688 6.876187 43 H 6.654797 5.163671 4.723453 5.438739 5.937393 44 H 10.961310 7.016727 4.777739 5.204024 7.174053 45 H 4.590679 6.867132 5.949273 7.117152 6.727725 46 H 4.607560 5.584864 4.428576 5.976711 3.873381 47 H 2.679847 8.980370 7.719614 9.141927 8.228033 48 H 2.681615 8.062943 6.639333 8.306954 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170383 4.718240 2.451173 0.000000 40 H 4.986711 6.178163 6.089539 4.956700 0.000000 41 H 4.538081 6.305103 4.812202 2.502809 4.302947 42 H 6.468258 7.227326 4.536299 5.386984 4.711027 43 H 6.827230 5.587353 6.720139 8.402109 9.377419 44 H 7.336353 8.394760 3.707971 4.753275 7.210392 45 H 8.027495 6.749904 7.501780 9.376936 11.219763 46 H 5.571658 4.982019 4.346202 6.057592 9.511334 47 H 9.767171 8.559467 8.845161 10.815276 13.320757 48 H 7.890384 7.263323 6.407458 8.122891 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532541 7.670422 0.000000 44 H 5.916976 4.170808 9.359743 0.000000 45 H 11.718430 9.246712 2.269494 10.116265 0.000000 46 H 8.533406 7.936989 4.799433 7.367452 4.300682 47 H 13.268790 11.107480 4.719934 11.245556 2.456075 48 H 10.577484 10.065072 6.354228 8.869311 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063283513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3144 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3368 1599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001117 -0.000000783 2 9 0.000000158 -0.000001110 -0.000000250 3 9 -0.000000051 -0.000000006 -0.000000134 4 8 -0.000000140 0.000000435 0.000000149 5 7 -0.000000346 -0.000000446 0.000001119 6 7 0.000000003 -0.000000092 -0.000000344 7 7 -0.000000159 0.000000138 0.000001281 8 7 -0.000000306 -0.000000728 0.000001894 9 7 -0.000000262 0.000001490 0.000000100 10 6 0.000000026 -0.000000166 0.000000125 11 6 0.000000131 -0.000000139 -0.000000629 12 6 0.000000012 -0.000000664 0.000000363 13 6 0.000000026 -0.000000056 -0.000000064 14 6 0.000000185 0.000000313 -0.000001086 15 6 0.000000271 -0.000000270 -0.000000787 16 6 0.000000133 -0.000000578 -0.000000099 17 6 -0.000000082 0.000000519 0.000000079 18 6 0.000000180 -0.000000136 -0.000000540 19 6 -0.000000036 -0.000000566 -0.000000308 20 6 -0.000000144 0.000000496 0.000000065 21 6 -0.000000102 -0.000000774 0.000001437 22 6 0.000000229 -0.000000915 -0.000000724 23 6 0.000000193 -0.000000021 0.000000066 24 6 0.000000088 0.000000117 -0.000000391 25 6 -0.000000391 -0.000000161 0.000002007 26 6 0.000000122 -0.000000086 -0.000000572 27 6 -0.000000080 0.000000712 -0.000000209 28 6 -0.000000084 0.000000224 -0.000000348 29 6 -0.000000093 0.000001051 -0.000000049 30 6 -0.000000045 0.000000857 -0.000000164 31 6 0.000000011 0.000001254 -0.000000105 32 1 0.000000271 -0.000000614 -0.000000765 33 1 -0.000000033 -0.000000518 0.000000529 34 1 0.000000002 -0.000001040 0.000000346 35 1 0.000000087 0.000000764 -0.000000904 36 1 0.000000158 0.000000443 -0.000001112 37 1 0.000000271 0.000000217 -0.000001539 38 1 -0.000000171 0.000000606 0.000000634 39 1 -0.000000103 0.000000904 0.000000202 40 1 0.000000210 -0.000000983 -0.000000287 41 1 -0.000000131 0.000000934 0.000000159 42 1 -0.000000127 -0.000001320 0.000001302 43 1 0.000000323 -0.000001175 -0.000000768 44 1 -0.000000482 0.000000261 0.000002256 45 1 0.000000192 -0.000000570 -0.000000616 46 1 -0.000000067 0.000000898 -0.000000160 47 1 0.000000095 0.000000067 -0.000000420 48 1 -0.000000193 0.000001550 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000035 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= -2.36D-11 DEPred=-9.87D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00318 0.00483 0.00587 Eigenvalues --- 0.00694 0.00956 0.01228 0.01390 0.01460 Eigenvalues --- 0.01748 0.01830 0.01912 0.01997 0.02018 Eigenvalues --- 0.02082 0.02089 0.02110 0.02126 0.02130 Eigenvalues --- 0.02138 0.02147 0.02162 0.02178 0.02192 Eigenvalues --- 0.02201 0.02227 0.02235 0.02253 0.02378 Eigenvalues --- 0.02445 0.02538 0.02834 0.02992 0.03804 Eigenvalues --- 0.04752 0.04881 0.05189 0.05525 0.05604 Eigenvalues --- 0.05615 0.05817 0.05936 0.06430 0.07121 Eigenvalues --- 0.07916 0.08129 0.08254 0.09415 0.12415 Eigenvalues --- 0.14410 0.15107 0.15279 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16019 0.16085 0.16113 0.16312 0.17303 Eigenvalues --- 0.18080 0.18694 0.19900 0.20738 0.21954 Eigenvalues --- 0.22402 0.22679 0.22998 0.23924 0.24062 Eigenvalues --- 0.24214 0.24400 0.24761 0.24959 0.25007 Eigenvalues --- 0.25217 0.25570 0.25767 0.25996 0.26487 Eigenvalues --- 0.26995 0.27516 0.28228 0.29108 0.30743 Eigenvalues --- 0.31566 0.31804 0.32867 0.34239 0.34428 Eigenvalues --- 0.34539 0.34658 0.34691 0.34833 0.35159 Eigenvalues --- 0.35242 0.35434 0.35461 0.35519 0.35544 Eigenvalues --- 0.35630 0.35702 0.35745 0.35962 0.36114 Eigenvalues --- 0.36118 0.40752 0.41097 0.41253 0.41903 Eigenvalues --- 0.42474 0.42916 0.43919 0.44287 0.45350 Eigenvalues --- 0.45593 0.46150 0.46542 0.46907 0.47146 Eigenvalues --- 0.47222 0.47992 0.48811 0.49384 0.50809 Eigenvalues --- 0.51521 0.53148 0.53529 0.54763 0.59401 Eigenvalues --- 0.62429 0.63618 1.25443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.65310446D-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= 9.91926790D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 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-0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.259672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798328 2.573589 2 9 0 -3.572327 -1.095916 1.759667 3 9 0 -7.055162 -1.116401 -1.391831 4 8 0 -0.881665 0.251771 -1.296564 5 7 0 -2.100863 2.061812 0.695106 6 7 0 1.546230 -1.029833 0.246293 7 7 0 -1.783325 2.763937 -0.428278 8 7 0 -3.431124 3.812774 0.715495 9 7 0 8.647345 1.037867 -1.643444 10 6 0 -1.568006 -0.225719 -0.156630 11 6 0 -0.895568 -1.586823 0.253535 12 6 0 -1.421190 0.808179 0.996142 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814545 -2.554456 -0.941480 15 6 0 0.474557 -1.415537 0.869722 16 6 0 -3.985490 -0.887743 0.477578 17 6 0 -3.549154 -0.280403 -1.777047 18 6 0 2.658455 -1.001099 1.070190 19 6 0 -5.327561 -1.112583 0.206102 20 6 0 -4.888650 -0.493072 -2.102010 21 6 0 -3.084928 2.704280 1.356090 22 6 0 2.416297 -1.385632 2.367683 23 6 0 -5.756780 -0.905721 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368132 26 6 0 5.139243 -0.613968 1.258932 27 6 0 4.010819 -0.107330 -0.819327 28 6 0 6.345893 -0.201121 0.711886 29 6 0 5.213357 0.307388 -1.376622 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691117 -1.182598 32 1 0 -1.540982 -2.026102 1.019270 33 1 0 -0.359506 1.019331 1.139404 34 1 0 -1.841208 0.425649 1.925555 35 1 0 -0.158878 -2.148433 -1.712450 36 1 0 -1.805014 -2.721174 -1.371831 37 1 0 -0.415314 -3.518357 -0.614493 38 1 0 -1.052804 1.212443 -1.364467 39 1 0 -2.850143 0.033526 -2.542589 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258281 -0.344617 -3.109979 42 1 0 -3.504666 2.338138 2.282340 43 1 0 3.104591 -1.445434 3.197560 44 1 0 -2.617170 4.566076 -1.130032 45 1 0 5.127232 -0.977026 2.281007 46 1 0 3.098156 -0.075244 -1.402131 47 1 0 7.255150 -0.238540 1.301773 48 1 0 5.246855 0.665909 -2.399692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245112 2.954564 0.000000 6 N 2.575860 5.338004 8.756421 3.149221 4.802186 7 N 6.021774 4.783941 6.616474 2.806758 1.362279 8 N 7.242196 5.020505 6.470799 4.819634 2.199063 9 N 9.388164 12.862914 15.851591 9.567670 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269530 10.021437 4.438881 5.672145 19 C 6.561745 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040741 3.852522 6.157227 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194647 5.923439 23 C 7.528234 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645589 11.182517 5.224103 6.603761 25 C 7.163257 5.423261 6.704747 4.054564 2.099989 26 C 4.729097 8.739248 12.489295 6.597833 7.739304 27 C 4.998043 8.070477 11.126631 4.928804 6.659680 28 C 6.106560 10.013471 13.596016 7.515091 8.744647 29 C 6.318790 9.433653 12.350870 6.095802 7.801787 30 C 6.798242 10.333819 13.540947 7.306325 8.779788 31 C 8.226543 11.725277 14.803644 8.529978 10.010771 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351899 3.896308 7.469961 2.606864 2.077617 34 H 3.478414 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981468 6.980446 2.540937 5.224347 36 H 4.792159 3.946028 5.489969 3.113943 5.218880 37 H 3.806424 4.633744 7.103607 3.859608 5.974480 38 H 5.276016 4.629981 6.438367 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943780 3.474262 6.167609 4.903225 2.136897 43 H 2.457793 6.838927 11.153087 6.242427 6.757204 44 H 8.098453 6.428129 7.214905 4.653272 3.141503 45 H 4.459626 8.715976 12.724775 7.100409 7.999686 46 H 4.926664 7.452118 10.206566 3.994629 5.999601 47 H 6.805867 10.871017 14.588049 8.555672 9.653738 48 H 7.141063 9.908696 12.471249 6.240766 8.094151 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642125 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538377 4.359458 4.739071 12.953580 2.585484 17 C 5.533398 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012513 7.770596 6.883894 4.468700 19 C 6.874407 5.290695 5.302367 14.259848 3.879736 20 C 6.870977 4.801305 5.348180 13.630012 3.857804 21 C 6.051684 2.209457 1.326262 12.223762 3.629638 22 C 2.320325 6.532469 7.996593 7.796695 4.857184 23 C 7.427016 5.450256 5.564813 14.544834 4.347098 24 C 2.462242 6.700526 8.589655 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662793 4.163409 26 C 3.756078 7.885357 9.661395 4.843463 6.865985 27 C 2.839147 6.478363 8.550170 4.846445 5.619295 28 C 4.892883 8.727871 10.568890 3.518430 7.961453 29 C 4.227273 7.475797 9.559903 3.520947 6.910823 30 C 5.089623 8.551525 10.529239 2.596307 7.988910 31 C 6.487794 9.674377 11.654776 1.164033 9.306510 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426980 2.165717 34 H 4.051307 3.318353 3.932517 11.096049 2.198730 35 H 2.827602 5.330976 7.220700 9.365193 2.846585 36 H 4.087762 5.565717 7.049372 11.111074 2.785710 37 H 3.283498 6.432212 8.038002 10.195573 3.518495 38 H 3.791745 1.953777 4.091989 9.705730 1.947463 39 H 5.313821 3.614354 5.023481 11.576243 2.721008 40 H 7.600917 6.122090 5.853166 15.093025 4.741138 41 H 7.618101 5.378657 5.937732 14.050923 4.728058 42 H 6.403145 3.239100 2.152896 12.836427 4.033930 43 H 3.363211 7.399813 8.747855 7.766868 5.879750 44 H 7.109316 2.106054 2.153127 11.815293 5.000956 45 H 4.119032 8.312089 9.931690 5.643785 7.164688 46 H 2.457033 5.730462 7.888759 5.664870 4.831872 47 H 5.859347 9.679978 11.443484 3.498818 8.942885 48 H 4.855039 7.596816 9.742406 3.503369 7.229707 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463460 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171530 5.466204 22 C 3.934279 4.628201 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078229 5.360966 3.596195 25 C 5.686905 3.496408 4.291720 6.627778 6.184760 26 C 6.194853 6.717949 8.379646 6.637386 4.749030 27 C 5.235700 5.800069 7.084979 5.411791 4.131517 28 C 7.387084 7.837542 9.481627 7.716455 5.997692 29 C 6.600335 7.063853 8.354745 6.686935 5.520033 30 C 7.569652 7.996584 9.478827 7.745893 6.328445 31 C 8.946677 9.316514 10.778634 9.055796 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723347 38 H 3.237058 2.423142 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650709 6.483477 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962616 6.447267 5.649760 43 H 4.968756 5.514318 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384090 6.907942 8.652033 6.940995 4.881741 46 H 4.579948 5.191978 6.236118 4.654881 3.720345 47 H 8.327717 8.744593 10.467178 8.689973 6.895537 48 H 7.060012 7.484301 8.597900 7.016958 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352055 6.840908 4.573874 5.043306 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474391 9.299760 9.217418 25 C 4.956725 4.416601 7.272372 5.641806 5.158812 26 C 9.162217 9.209597 2.517896 10.531432 10.576823 27 C 8.138302 7.622359 2.489576 9.448141 8.999701 28 C 10.356826 10.203579 3.790191 11.719903 11.585258 29 C 9.459662 8.791327 3.771811 10.753246 10.159600 30 C 10.498892 10.024473 4.287609 11.829376 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614286 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632494 5.486136 5.771246 34 H 2.901652 4.138218 4.797314 4.180591 5.133443 35 H 4.585687 3.871393 4.122721 5.609734 5.026203 36 H 3.396507 3.027142 5.370724 4.181600 3.873811 37 H 4.567155 4.653690 4.315414 5.530941 5.601410 38 H 4.050255 2.937783 4.959916 5.113314 4.262213 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727555 4.830876 7.113640 4.420541 5.399415 43 H 7.614366 8.389060 2.218598 8.953256 9.637652 44 H 5.848150 4.977507 7.979138 6.432623 5.630217 45 H 9.289889 9.603789 2.749821 10.659564 10.943625 46 H 7.373703 6.661034 2.676362 8.640324 8.028292 47 H 11.289498 11.234494 4.665269 12.660532 12.614373 48 H 9.794321 8.868651 4.638838 11.035012 10.205896 21 22 23 24 25 21 C 0.000000 22 C 6.929227 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706254 7.934609 0.000000 26 C 8.868889 3.039609 11.152162 1.406588 9.066561 27 C 7.936448 3.785973 9.804178 1.406209 7.702209 28 C 9.889223 4.425659 12.257746 2.431607 9.869647 29 C 9.059489 4.970884 11.040486 2.431450 8.628062 30 C 9.982944 5.237014 12.215373 2.813406 9.676546 31 C 11.200042 6.645680 13.488123 4.245679 10.739948 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639151 3.882418 34 H 2.657685 4.647856 5.123995 6.047183 4.151559 35 H 6.444109 4.884760 5.766847 4.929725 6.572527 36 H 6.206069 5.795438 4.357348 6.425141 6.646285 37 H 7.052039 4.632485 5.965935 5.385467 7.644049 38 H 3.708981 5.719581 5.165675 5.633065 3.180316 39 H 4.731570 7.338950 3.378339 7.478496 4.354883 40 H 5.081562 8.537160 2.164755 10.008283 6.384889 41 H 5.827951 9.486182 2.145993 9.897103 5.629578 42 H 1.080824 6.995110 5.199193 8.199051 3.155421 43 H 7.676020 1.079824 9.863066 2.953294 8.538012 44 H 3.141000 8.543573 6.308617 8.499103 1.081058 45 H 9.046936 2.742925 11.397138 2.166786 9.472240 46 H 7.318747 4.048894 8.898941 2.148982 6.977418 47 H 10.750830 5.085910 13.248458 3.414307 10.791171 48 H 9.363731 5.911747 11.191088 3.414182 8.700794 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737437 4.919932 6.828957 6.155815 7.016893 34 H 7.088856 6.485727 8.300269 7.790074 8.618190 35 H 6.265284 4.727593 7.209818 5.916481 7.067705 36 H 7.719063 6.400105 8.782359 7.643935 8.757383 37 H 6.542041 5.591754 7.647043 6.848293 7.788460 38 H 6.968461 5.261108 7.813458 6.331197 7.543011 39 H 8.871364 7.075469 9.757754 8.151964 9.444717 40 H 11.180749 10.266062 12.418304 11.598646 12.618271 41 H 11.281331 9.550895 12.218188 10.634136 11.930885 42 H 9.191270 8.490180 10.293089 9.670361 10.518883 43 H 2.930772 4.329799 4.270004 5.333145 5.316474 44 H 9.628185 8.115879 10.317719 8.917084 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267089 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865170 4.903081 1.774250 38 H 8.706558 4.050764 2.605250 3.473452 3.495094 39 H 10.594621 4.317732 4.553258 4.597393 3.562722 40 H 13.977864 4.505864 6.160836 4.659637 6.480033 41 H 13.078835 5.804860 6.626886 6.134028 5.586659 42 H 11.782954 4.949544 3.596886 2.559688 6.876189 43 H 6.654801 5.163668 4.723456 5.438738 5.937393 44 H 10.961307 7.016729 4.777739 5.204024 7.174054 45 H 4.590678 6.867140 5.949200 7.117091 6.727767 46 H 4.607560 5.584857 4.428647 5.976763 3.873329 47 H 2.679847 8.980375 7.719559 9.141880 8.228064 48 H 2.681615 8.062937 6.639382 8.306992 6.133088 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986717 6.178167 6.089540 4.956700 0.000000 41 H 4.538088 6.305110 4.812202 2.502809 4.302947 42 H 6.468263 7.227329 4.536300 5.386982 4.711029 43 H 6.827229 5.587351 6.720144 8.402113 9.377413 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027534 6.749970 7.501740 9.376930 11.219745 46 H 5.571619 4.981955 4.346266 6.057618 9.511352 47 H 9.767200 8.559515 8.845128 10.815271 13.320742 48 H 7.890354 7.263276 6.407503 8.122912 11.938899 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670419 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718428 9.246620 2.269483 10.116172 0.000000 46 H 8.533425 7.937065 4.799440 7.367553 4.300682 47 H 13.268789 11.107404 4.719931 11.245475 2.456074 48 H 10.577502 10.065133 6.354235 8.869398 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061532364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1677 1552. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2776 1518. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000001078 -0.000000777 2 9 0.000000197 -0.000001128 -0.000000249 3 9 0.000000004 -0.000000011 -0.000000109 4 8 -0.000000088 0.000000547 0.000000214 5 7 -0.000000067 -0.000000518 0.000001092 6 7 0.000000104 0.000000050 -0.000000482 7 7 -0.000000380 -0.000000033 0.000001401 8 7 -0.000000314 -0.000000584 0.000001892 9 7 -0.000000169 0.000001524 0.000000065 10 6 0.000000003 -0.000000038 0.000000030 11 6 0.000000174 -0.000000232 -0.000000643 12 6 -0.000000010 -0.000000552 0.000000491 13 6 -0.000000003 -0.000000073 0.000000038 14 6 0.000000137 0.000000392 -0.000001039 15 6 0.000000107 -0.000000339 -0.000000661 16 6 0.000000133 -0.000000555 -0.000000214 17 6 -0.000000090 0.000000474 0.000000073 18 6 0.000000201 -0.000000286 -0.000000493 19 6 0.000000052 -0.000000577 -0.000000220 20 6 -0.000000046 0.000000517 0.000000062 21 6 -0.000000183 -0.000000961 0.000001401 22 6 0.000000215 -0.000000829 -0.000000762 23 6 0.000000026 -0.000000019 -0.000000036 24 6 0.000000009 0.000000103 -0.000000469 25 6 -0.000000314 -0.000000017 0.000001883 26 6 0.000000115 -0.000000107 -0.000000510 27 6 -0.000000014 0.000000732 -0.000000164 28 6 0.000000082 0.000000253 -0.000000457 29 6 -0.000000099 0.000001106 -0.000000054 30 6 -0.000000074 0.000000830 -0.000000130 31 6 -0.000000172 0.000001196 -0.000000024 32 1 0.000000210 -0.000000616 -0.000000796 33 1 -0.000000071 -0.000000548 0.000000515 34 1 0.000000061 -0.000001037 0.000000330 35 1 0.000000108 0.000000758 -0.000000936 36 1 0.000000158 0.000000457 -0.000001103 37 1 0.000000285 0.000000230 -0.000001525 38 1 -0.000000163 0.000000477 0.000000664 39 1 -0.000000158 0.000000878 0.000000211 40 1 0.000000174 -0.000000984 -0.000000290 41 1 -0.000000130 0.000000931 0.000000163 42 1 -0.000000114 -0.000001364 0.000001299 43 1 0.000000279 -0.000001164 -0.000000775 44 1 -0.000000482 0.000000281 0.000002239 45 1 0.000000195 -0.000000606 -0.000000649 46 1 -0.000000074 0.000000922 -0.000000149 47 1 0.000000071 0.000000045 -0.000000442 48 1 -0.000000189 0.000001555 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= -3.77D-11 DEPred=-1.26D-11 R= 3.00D+00 Trust test= 3.00D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00106 0.00242 0.00308 0.00480 0.00602 Eigenvalues --- 0.00686 0.00957 0.01231 0.01393 0.01459 Eigenvalues --- 0.01749 0.01837 0.01914 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02126 0.02130 Eigenvalues --- 0.02139 0.02147 0.02162 0.02179 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02252 0.02383 Eigenvalues --- 0.02445 0.02538 0.02838 0.03002 0.03804 Eigenvalues --- 0.04745 0.04877 0.05187 0.05525 0.05602 Eigenvalues --- 0.05616 0.05822 0.05939 0.06428 0.07135 Eigenvalues --- 0.07899 0.08127 0.08250 0.09419 0.12408 Eigenvalues --- 0.14403 0.15116 0.15280 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16020 0.16088 0.16112 0.16306 0.17303 Eigenvalues --- 0.18067 0.18691 0.20008 0.20881 0.21954 Eigenvalues --- 0.22401 0.22684 0.22982 0.23946 0.24053 Eigenvalues --- 0.24215 0.24397 0.24774 0.24976 0.25007 Eigenvalues --- 0.25218 0.25577 0.25767 0.26006 0.26468 Eigenvalues --- 0.26981 0.27517 0.28226 0.29074 0.30751 Eigenvalues --- 0.31557 0.31808 0.32970 0.34261 0.34429 Eigenvalues --- 0.34538 0.34661 0.34693 0.34835 0.35158 Eigenvalues --- 0.35244 0.35434 0.35462 0.35521 0.35546 Eigenvalues --- 0.35629 0.35697 0.35746 0.35967 0.36116 Eigenvalues --- 0.36138 0.40735 0.41091 0.41246 0.41899 Eigenvalues --- 0.42424 0.42920 0.43950 0.44296 0.45339 Eigenvalues --- 0.45588 0.46149 0.46536 0.46929 0.47152 Eigenvalues --- 0.47236 0.47981 0.48844 0.49338 0.50781 Eigenvalues --- 0.51522 0.53124 0.53531 0.54767 0.59415 Eigenvalues --- 0.62335 0.63658 1.25425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.77470199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46601 0.53399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R44 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 -0.00000 0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 -0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85245 0.00000 -0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 -0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 -0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 0.00000 2.07496 A47 2.21020 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 -0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 0.00000 2.06856 A52 2.12159 -0.00000 -0.00000 0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.213410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798316 2.573597 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055160 -1.116410 -1.391834 4 8 0 -0.881664 0.251768 -1.296563 5 7 0 -2.100866 2.061815 0.695100 6 7 0 1.546231 -1.029832 0.246297 7 7 0 -1.783326 2.763936 -0.428287 8 7 0 -3.431128 3.812776 0.715480 9 7 0 8.647344 1.037869 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253542 12 6 0 -1.421192 0.808183 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554458 -0.941470 15 6 0 0.474558 -1.415532 0.869728 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549152 -0.280410 -1.777048 18 6 0 2.658456 -1.001097 1.070193 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888647 -0.493082 -2.102011 21 6 0 -3.084932 2.704284 1.356079 22 6 0 2.416299 -1.385623 2.367688 23 6 0 -5.756778 -0.905728 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611857 3.799154 -0.368145 26 6 0 5.139251 -0.614010 1.258918 27 6 0 4.010811 -0.107290 -0.819313 28 6 0 6.345902 -0.201162 0.711871 29 6 0 5.213349 0.307429 -1.376608 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026097 1.019278 33 1 0 -0.359508 1.019336 1.139404 34 1 0 -1.841211 0.425656 1.925555 35 1 0 -0.158877 -2.148437 -1.712441 36 1 0 -1.805013 -2.721178 -1.371820 37 1 0 -0.415312 -3.518358 -0.614479 38 1 0 -1.052803 1.212440 -1.364469 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258277 -0.344631 -3.109982 42 1 0 -3.504673 2.338145 2.282329 43 1 0 3.104592 -1.445418 3.197566 44 1 0 -2.617170 4.566072 -1.130048 45 1 0 5.127247 -0.977104 2.280980 46 1 0 3.098142 -0.075174 -1.402105 47 1 0 7.255165 -0.238614 1.301746 48 1 0 5.246840 0.665982 -2.399667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242196 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700683 18 C 2.554217 6.269533 10.021437 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597839 7.739330 27 C 4.998042 8.070472 11.126626 4.928793 6.659659 28 C 6.106560 10.013478 13.596018 7.515095 8.744669 29 C 6.318789 9.433649 12.350865 6.095793 7.801768 30 C 6.798241 10.333820 13.540946 7.306323 8.779789 31 C 8.226542 11.725278 14.803642 8.529976 10.010772 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478415 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946026 5.489966 3.113944 5.218880 37 H 3.806425 4.633744 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242425 6.757204 44 H 8.098452 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715991 12.724779 7.100419 7.999729 46 H 4.926663 7.452107 10.206557 3.994607 5.999556 47 H 6.805867 10.871029 14.588053 8.555680 9.653772 48 H 7.141062 9.908687 12.471241 6.240751 8.094116 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532469 7.996596 7.796694 4.857184 23 C 7.427015 5.450258 5.564813 14.544832 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662791 4.163408 26 C 3.756076 7.885382 9.661426 4.843463 6.865992 27 C 2.839148 6.478338 8.550144 4.846444 5.619286 28 C 4.892882 8.727892 10.568918 3.518430 7.961460 29 C 4.227274 7.475774 9.559878 3.520947 6.910816 30 C 5.089623 8.551525 10.529241 2.596307 7.988910 31 C 6.487794 9.674375 11.654776 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937443 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283497 6.432211 8.038001 10.195573 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836430 4.033929 43 H 3.363211 7.399811 8.747856 7.766866 5.879750 44 H 7.109316 2.106054 2.153127 11.815290 5.000955 45 H 4.119028 8.312131 9.931743 5.643786 7.164701 46 H 2.457037 5.730409 7.888706 5.664870 4.831854 47 H 5.859346 9.680012 11.443528 3.498818 8.942895 48 H 4.855041 7.596775 9.742361 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828569 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717969 8.379652 6.637373 4.749029 27 C 5.235702 5.800054 7.084972 5.411802 4.131518 28 C 7.387083 7.837559 9.481631 7.716445 5.997691 29 C 6.600336 7.063840 8.354739 6.686945 5.520033 30 C 7.569652 7.996587 9.478826 7.745893 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907975 8.652042 6.940973 4.881738 46 H 4.579952 5.191944 6.236105 4.654905 3.720347 47 H 8.327715 8.744619 10.467186 8.689957 6.895536 48 H 7.060015 7.484276 8.597890 7.016976 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162223 9.209599 2.517896 10.531437 10.576825 27 C 8.138297 7.622352 2.489575 9.448136 8.999694 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459656 8.791321 3.771811 10.753241 10.159594 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845393 11.243218 5.719866 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122719 5.609732 5.026200 36 H 3.396505 3.027141 5.370722 4.181598 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830874 7.113646 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289899 9.603794 2.749820 10.659573 10.943629 46 H 7.373692 6.661022 2.676362 8.640314 8.028282 47 H 11.289506 11.234499 4.665269 12.660539 12.614376 48 H 9.794312 8.868640 4.638838 11.035003 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706255 7.934612 0.000000 26 C 8.868918 3.039610 11.152165 1.406588 9.066589 27 C 7.936425 3.785971 9.804173 1.406209 7.702181 28 C 9.889249 4.425659 12.257749 2.431607 9.869672 29 C 9.059468 4.970882 11.040480 2.431449 8.628036 30 C 9.982947 5.237013 12.215372 2.813405 9.676547 31 C 11.200044 6.645679 13.488121 4.245679 10.739947 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872675 6.152168 4.639156 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385464 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995115 5.199192 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543574 6.308618 8.499105 1.081058 45 H 9.046986 2.742927 11.397143 2.166785 9.472289 46 H 7.318700 4.048892 8.898931 2.148982 6.977362 47 H 10.750870 5.085911 13.248463 3.414307 10.791211 48 H 9.363693 5.911745 11.191079 3.414182 8.700746 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737461 4.919913 6.828977 6.155799 7.016896 34 H 7.088876 6.485714 8.300286 7.790063 8.618193 35 H 6.265270 4.727606 7.209807 5.916492 7.067704 36 H 7.719051 6.400115 8.782349 7.643944 8.757382 37 H 6.542021 5.591771 7.647026 6.848308 7.788459 38 H 6.968473 5.261090 7.813468 6.331181 7.543009 39 H 8.871366 7.075462 9.757755 8.151957 9.444714 40 H 11.180755 10.266057 12.418309 11.598641 12.618271 41 H 11.281332 9.550889 12.218188 10.634130 11.930882 42 H 9.191301 8.490161 10.293116 9.670343 10.518887 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628213 8.115849 10.317745 8.917055 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553259 4.597394 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782957 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723456 5.438741 5.937393 44 H 10.961305 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949240 7.117125 6.727744 46 H 4.607560 5.584861 4.428607 5.976735 3.873358 47 H 2.679847 8.980372 7.719588 9.141906 8.228048 48 H 2.681615 8.062940 6.639354 8.306971 6.133108 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386981 4.711028 43 H 6.827230 5.587352 6.720141 8.402111 9.377416 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027513 6.749935 7.501761 9.376934 11.219755 46 H 5.571641 4.981991 4.346229 6.057605 9.511342 47 H 9.767185 8.559490 8.845145 10.815275 13.320749 48 H 7.890371 7.263303 6.407477 8.122901 11.938891 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718430 9.246670 2.269489 10.116221 0.000000 46 H 8.533416 7.937022 4.799436 7.367495 4.300682 47 H 13.268791 11.107445 4.719933 11.245516 2.456075 48 H 10.577494 10.065098 6.354231 8.869346 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062075859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3461 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001099 -0.000000816 2 9 0.000000174 -0.000001111 -0.000000302 3 9 0.000000003 -0.000000007 -0.000000106 4 8 -0.000000098 0.000000498 0.000000208 5 7 -0.000000210 -0.000000445 0.000001093 6 7 0.000000032 0.000000014 -0.000000503 7 7 -0.000000265 0.000000032 0.000001362 8 7 -0.000000333 -0.000000669 0.000002005 9 7 -0.000000211 0.000001502 0.000000082 10 6 -0.000000015 -0.000000089 0.000000010 11 6 0.000000147 -0.000000201 -0.000000625 12 6 -0.000000029 -0.000000591 0.000000483 13 6 -0.000000003 -0.000000059 -0.000000012 14 6 0.000000175 0.000000345 -0.000001071 15 6 0.000000212 -0.000000340 -0.000000640 16 6 0.000000121 -0.000000575 -0.000000129 17 6 -0.000000052 0.000000484 0.000000119 18 6 0.000000110 -0.000000245 -0.000000576 19 6 0.000000110 -0.000000571 -0.000000186 20 6 -0.000000076 0.000000511 0.000000060 21 6 -0.000000181 -0.000000904 0.000001442 22 6 0.000000232 -0.000000874 -0.000000651 23 6 0.000000025 -0.000000021 -0.000000060 24 6 0.000000130 0.000000121 -0.000000377 25 6 -0.000000319 -0.000000094 0.000001854 26 6 0.000000115 -0.000000109 -0.000000491 27 6 -0.000000061 0.000000723 -0.000000230 28 6 0.000000014 0.000000235 -0.000000351 29 6 -0.000000088 0.000001090 -0.000000107 30 6 -0.000000052 0.000000848 -0.000000164 31 6 -0.000000094 0.000001228 -0.000000055 32 1 0.000000225 -0.000000596 -0.000000796 33 1 -0.000000033 -0.000000547 0.000000523 34 1 0.000000051 -0.000001039 0.000000328 35 1 0.000000092 0.000000754 -0.000000915 36 1 0.000000170 0.000000457 -0.000001092 37 1 0.000000272 0.000000245 -0.000001528 38 1 -0.000000187 0.000000530 0.000000643 39 1 -0.000000144 0.000000891 0.000000201 40 1 0.000000169 -0.000000984 -0.000000299 41 1 -0.000000137 0.000000934 0.000000151 42 1 -0.000000089 -0.000001336 0.000001254 43 1 0.000000288 -0.000001170 -0.000000766 44 1 -0.000000477 0.000000289 0.000002229 45 1 0.000000194 -0.000000565 -0.000000675 46 1 -0.000000084 0.000000903 -0.000000157 47 1 0.000000085 0.000000063 -0.000000434 48 1 -0.000000191 0.000001547 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002229 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= 2.46D-11 DEPred=-1.21D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00242 0.00320 0.00483 0.00588 Eigenvalues --- 0.00696 0.00955 0.01228 0.01391 0.01460 Eigenvalues --- 0.01748 0.01835 0.01913 0.01997 0.02018 Eigenvalues --- 0.02082 0.02089 0.02110 0.02126 0.02130 Eigenvalues --- 0.02138 0.02148 0.02162 0.02178 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02253 0.02378 Eigenvalues --- 0.02445 0.02540 0.02837 0.02994 0.03804 Eigenvalues --- 0.04751 0.04879 0.05187 0.05525 0.05603 Eigenvalues --- 0.05615 0.05817 0.05932 0.06429 0.07123 Eigenvalues --- 0.07909 0.08129 0.08254 0.09416 0.12413 Eigenvalues --- 0.14390 0.15117 0.15276 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16019 0.16085 0.16115 0.16315 0.17303 Eigenvalues --- 0.18081 0.18702 0.19934 0.20720 0.21953 Eigenvalues --- 0.22400 0.22676 0.23000 0.23923 0.24065 Eigenvalues --- 0.24208 0.24402 0.24756 0.24960 0.25008 Eigenvalues --- 0.25219 0.25574 0.25767 0.26004 0.26487 Eigenvalues --- 0.27004 0.27528 0.28225 0.29099 0.30753 Eigenvalues --- 0.31569 0.31800 0.32849 0.34246 0.34427 Eigenvalues --- 0.34539 0.34657 0.34695 0.34833 0.35158 Eigenvalues --- 0.35236 0.35434 0.35463 0.35519 0.35543 Eigenvalues --- 0.35631 0.35704 0.35747 0.35958 0.36114 Eigenvalues --- 0.36116 0.40762 0.41080 0.41260 0.41908 Eigenvalues --- 0.42447 0.42921 0.43904 0.44298 0.45371 Eigenvalues --- 0.45588 0.46151 0.46568 0.46889 0.47143 Eigenvalues --- 0.47239 0.48008 0.48837 0.49375 0.50819 Eigenvalues --- 0.51520 0.53156 0.53521 0.54782 0.59442 Eigenvalues --- 0.62486 0.63600 1.25476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-2.00495062D-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= 9.98888074D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 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2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05835 -0.00000 0.00000 -0.00003 -0.00003 -3.05837 D90 0.08417 -0.00000 0.00000 -0.00003 -0.00003 0.08414 D91 0.08753 -0.00000 0.00000 -0.00003 -0.00003 0.08750 D92 -3.05314 -0.00000 0.00000 -0.00003 -0.00003 -3.05317 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00000 -0.00000 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13129 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 -0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.800625D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573591 2 9 0 -3.572327 -1.095915 1.759667 3 9 0 -7.055162 -1.116405 -1.391832 4 8 0 -0.881665 0.251771 -1.296564 5 7 0 -2.100865 2.061813 0.695105 6 7 0 1.546230 -1.029832 0.246294 7 7 0 -1.783326 2.763937 -0.428281 8 7 0 -3.431127 3.812774 0.715491 9 7 0 8.647346 1.037866 -1.643444 10 6 0 -1.568007 -0.225719 -0.156630 11 6 0 -0.895567 -1.586822 0.253537 12 6 0 -1.421191 0.808181 0.996142 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814544 -2.554456 -0.941477 15 6 0 0.474558 -1.415535 0.869723 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549153 -0.280405 -1.777047 18 6 0 2.658455 -1.001098 1.070191 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888649 -0.493075 -2.102010 21 6 0 -3.084930 2.704282 1.356087 22 6 0 2.416298 -1.385629 2.367685 23 6 0 -5.756779 -0.905724 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611858 3.799155 -0.368136 26 6 0 5.139246 -0.613980 1.258928 27 6 0 4.010817 -0.107319 -0.819323 28 6 0 6.345896 -0.201133 0.711882 29 6 0 5.213356 0.307400 -1.376618 30 6 0 6.392707 0.264626 -0.614117 31 6 0 7.636229 0.691116 -1.182598 32 1 0 -1.540982 -2.026100 1.019272 33 1 0 -0.359507 1.019333 1.139404 34 1 0 -1.841209 0.425652 1.925555 35 1 0 -0.158877 -2.148434 -1.712447 36 1 0 -1.805013 -2.721175 -1.371828 37 1 0 -0.415313 -3.518357 -0.614489 38 1 0 -1.052804 1.212443 -1.364467 39 1 0 -2.850142 0.033524 -2.542590 40 1 0 -6.007876 -1.435814 0.984255 41 1 0 -5.258280 -0.344621 -3.109980 42 1 0 -3.504669 2.338140 2.282337 43 1 0 3.104591 -1.445429 3.197562 44 1 0 -2.617171 4.566075 -1.130037 45 1 0 5.127236 -0.977049 2.281000 46 1 0 3.098152 -0.075224 -1.402123 47 1 0 7.255155 -0.238562 1.301765 48 1 0 5.246852 0.665929 -2.399685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155354 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149221 4.802187 7 N 6.021773 4.783941 6.616474 2.806757 1.362279 8 N 7.242195 5.020505 6.470799 4.819634 2.199063 9 N 9.388164 12.862915 15.851591 9.567670 11.047231 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561745 2.344075 2.353298 4.887275 4.552745 20 C 7.443156 4.124157 2.363614 4.154451 4.703514 21 C 6.040740 3.852522 6.157227 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194646 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182517 5.224103 6.603763 25 C 7.163256 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739250 12.489296 6.597835 7.739313 27 C 4.998042 8.070476 11.126630 4.928801 6.659675 28 C 6.106560 10.013473 13.596017 7.515092 8.744655 29 C 6.318790 9.433652 12.350869 6.095800 7.801783 30 C 6.798242 10.333819 13.540947 7.306325 8.779790 31 C 8.226543 11.725277 14.803644 8.529978 10.010773 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469961 2.606864 2.077617 34 H 3.478414 2.310725 6.369324 3.366453 2.063602 35 H 4.396070 4.981467 6.980445 2.540937 5.224347 36 H 4.792160 3.946027 5.489968 3.113943 5.218880 37 H 3.806425 4.633743 7.103606 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943780 3.474262 6.167609 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242427 6.757204 44 H 8.098452 6.428129 7.214906 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100412 7.999699 46 H 4.926664 7.452115 10.206564 3.994623 5.999589 47 H 6.805867 10.871020 14.588051 8.555675 9.653749 48 H 7.141063 9.908694 12.471247 6.240763 8.094143 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642126 12.615632 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953581 2.585483 17 C 5.533397 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302367 14.259848 3.879736 20 C 6.870976 4.801305 5.348180 13.630012 3.857804 21 C 6.051685 2.209457 1.326262 12.223764 3.629638 22 C 2.320325 6.532469 7.996594 7.796694 4.857184 23 C 7.427016 5.450256 5.564813 14.544834 4.347098 24 C 2.462242 6.700528 8.589657 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662795 4.163408 26 C 3.756077 7.885366 9.661406 4.843463 6.865987 27 C 2.839147 6.478357 8.550164 4.846445 5.619293 28 C 4.892883 8.727879 10.568900 3.518430 7.961456 29 C 4.227273 7.475793 9.559898 3.520947 6.910822 30 C 5.089623 8.551527 10.529241 2.596307 7.988911 31 C 6.487794 9.674378 11.654778 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937441 2.743818 4.173471 9.426982 2.165717 34 H 4.051308 3.318353 3.932517 11.096051 2.198730 35 H 2.827602 5.330975 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283498 6.432211 8.038001 10.195573 3.518495 38 H 3.791745 1.953776 4.091989 9.705730 1.947463 39 H 5.313821 3.614353 5.023481 11.576243 2.721008 40 H 7.600917 6.122090 5.853166 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050923 4.728058 42 H 6.403147 3.239100 2.152896 12.836430 4.033930 43 H 3.363211 7.399813 8.747856 7.766867 5.879750 44 H 7.109316 2.106054 2.153127 11.815295 5.000955 45 H 4.119031 8.312102 9.931707 5.643785 7.164692 46 H 2.457035 5.730448 7.888745 5.664870 4.831867 47 H 5.859347 9.679990 11.443498 3.498818 8.942889 48 H 4.855040 7.596806 9.742395 3.503369 7.229704 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078229 5.360966 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194853 6.717956 8.379648 6.637382 4.749030 27 C 5.235701 5.800066 7.084977 5.411794 4.131517 28 C 7.387084 7.837548 9.481629 7.716452 5.997691 29 C 6.600335 7.063851 8.354744 6.686938 5.520033 30 C 7.569652 7.996586 9.478828 7.745893 6.328445 31 C 8.946677 9.316516 10.778635 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907952 8.652036 6.940989 4.881740 46 H 4.579950 5.191969 6.236115 4.654888 3.720346 47 H 8.327716 8.744602 10.467181 8.689968 6.895536 48 H 7.060013 7.484295 8.597898 7.016963 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043306 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474391 9.299761 9.217418 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162219 9.209598 2.517896 10.531433 10.576824 27 C 8.138301 7.622358 2.489576 9.448140 8.999699 28 C 10.356828 10.203580 3.790191 11.719904 11.585259 29 C 9.459661 8.791326 3.771811 10.753245 10.159599 30 C 10.498892 10.024473 4.287609 11.829377 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113642 4.420541 5.399415 43 H 7.614366 8.389060 2.218598 8.953257 9.637652 44 H 5.848150 4.977507 7.979139 6.432624 5.630217 45 H 9.289892 9.603790 2.749821 10.659566 10.943627 46 H 7.373700 6.661031 2.676362 8.640321 8.028290 47 H 11.289500 11.234496 4.665269 12.660534 12.614374 48 H 9.794319 8.868648 4.638838 11.035010 10.205894 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808632 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706254 7.934611 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066571 27 C 7.936443 3.785972 9.804177 1.406209 7.702203 28 C 9.889232 4.425659 12.257747 2.431607 9.869656 29 C 9.059485 4.970884 11.040485 2.431450 8.628056 30 C 9.982947 5.237014 12.215373 2.813406 9.676548 31 C 11.200045 6.645680 13.488123 4.245679 10.739950 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639154 3.882418 34 H 2.657685 4.647858 5.123995 6.047186 4.151559 35 H 6.444108 4.884760 5.766846 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646284 37 H 7.052039 4.632484 5.965934 5.385466 7.644049 38 H 3.708980 5.719581 5.165676 5.633065 3.180316 39 H 4.731569 7.338950 3.378339 7.478496 4.354883 40 H 5.081562 8.537160 2.164755 10.008283 6.384889 41 H 5.827951 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995111 5.199193 8.199054 3.155421 43 H 7.676021 1.079824 9.863066 2.953294 8.538012 44 H 3.141000 8.543573 6.308617 8.499105 1.081058 45 H 9.046951 2.742925 11.397139 2.166785 9.472255 46 H 7.318735 4.048894 8.898938 2.148982 6.977403 47 H 10.750843 5.085910 13.248460 3.414307 10.791185 48 H 9.363722 5.911746 11.191086 3.414182 8.700782 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919927 6.828964 6.155812 7.016895 34 H 7.088863 6.485724 8.300275 7.790072 8.618192 35 H 6.265279 4.727597 7.209815 5.916484 7.067704 36 H 7.719059 6.400108 8.782356 7.643938 8.757382 37 H 6.542035 5.591758 7.647037 6.848296 7.788459 38 H 6.968465 5.261103 7.813462 6.331193 7.543011 39 H 8.871365 7.075468 9.757755 8.151963 9.444717 40 H 11.180750 10.266061 12.418306 11.598645 12.618271 41 H 11.281332 9.550894 12.218188 10.634135 11.930885 42 H 9.191280 8.490176 10.293098 9.670357 10.518886 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628195 8.115872 10.317729 8.917078 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495094 39 H 10.594621 4.317732 4.553258 4.597393 3.562721 40 H 13.977864 4.505864 6.160836 4.659637 6.480032 41 H 13.078835 5.804860 6.626886 6.134028 5.586658 42 H 11.782957 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723456 5.438739 5.937393 44 H 10.961309 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949213 7.117102 6.727760 46 H 4.607560 5.584858 4.428637 5.976756 3.873337 47 H 2.679847 8.980374 7.719568 9.141889 8.228059 48 H 2.681615 8.062938 6.639375 8.306987 6.133094 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718244 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711029 43 H 6.827230 5.587351 6.720143 8.402112 9.377413 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027528 6.749960 7.501746 9.376931 11.219748 46 H 5.571625 4.981965 4.346256 6.057615 9.511349 47 H 9.767195 8.559507 8.845134 10.815273 13.320744 48 H 7.890359 7.263283 6.407496 8.122910 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718429 9.246635 2.269485 10.116187 0.000000 46 H 8.533423 7.937054 4.799439 7.367538 4.300682 47 H 13.268790 11.107417 4.719932 11.245489 2.456074 48 H 10.577501 10.065124 6.354234 8.869386 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061574496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001085 -0.000000797 2 9 0.000000185 -0.000001126 -0.000000230 3 9 0.000000030 -0.000000004 -0.000000098 4 8 -0.000000093 0.000000533 0.000000210 5 7 -0.000000052 -0.000000536 0.000001029 6 7 0.000000200 0.000000053 -0.000000525 7 7 -0.000000368 -0.000000016 0.000001476 8 7 -0.000000343 -0.000000531 0.000001891 9 7 -0.000000189 0.000001513 0.000000071 10 6 -0.000000001 -0.000000031 0.000000027 11 6 0.000000152 -0.000000215 -0.000000662 12 6 -0.000000048 -0.000000522 0.000000483 13 6 0.000000018 -0.000000066 -0.000000007 14 6 0.000000159 0.000000366 -0.000001061 15 6 0.000000064 -0.000000380 -0.000000576 16 6 0.000000089 -0.000000567 -0.000000203 17 6 -0.000000093 0.000000479 0.000000082 18 6 0.000000210 -0.000000272 -0.000000459 19 6 0.000000079 -0.000000575 -0.000000198 20 6 -0.000000058 0.000000509 0.000000079 21 6 -0.000000142 -0.000000968 0.000001389 22 6 0.000000231 -0.000000824 -0.000000792 23 6 0.000000016 -0.000000020 -0.000000077 24 6 -0.000000007 0.000000116 -0.000000473 25 6 -0.000000330 -0.000000057 0.000001872 26 6 0.000000028 -0.000000130 -0.000000498 27 6 -0.000000041 0.000000708 -0.000000132 28 6 0.000000081 0.000000205 -0.000000287 29 6 -0.000000246 0.000001088 -0.000000123 30 6 -0.000000126 0.000000829 -0.000000150 31 6 0.000000044 0.000001272 -0.000000111 32 1 0.000000220 -0.000000614 -0.000000788 33 1 -0.000000050 -0.000000557 0.000000521 34 1 0.000000062 -0.000001039 0.000000333 35 1 0.000000104 0.000000760 -0.000000928 36 1 0.000000160 0.000000457 -0.000001096 37 1 0.000000282 0.000000229 -0.000001522 38 1 -0.000000179 0.000000486 0.000000650 39 1 -0.000000149 0.000000886 0.000000211 40 1 0.000000169 -0.000000985 -0.000000294 41 1 -0.000000133 0.000000930 0.000000165 42 1 -0.000000124 -0.000001362 0.000001319 43 1 0.000000262 -0.000001163 -0.000000796 44 1 -0.000000482 0.000000277 0.000002246 45 1 0.000000209 -0.000000598 -0.000000660 46 1 -0.000000054 0.000000928 -0.000000143 47 1 0.000000113 0.000000045 -0.000000437 48 1 -0.000000174 0.000001574 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000033 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 3.18D-12 DEPred=-1.80D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00242 0.00309 0.00480 0.00608 Eigenvalues --- 0.00687 0.00957 0.01230 0.01395 0.01460 Eigenvalues --- 0.01749 0.01835 0.01914 0.01997 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02126 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02179 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02253 0.02383 Eigenvalues --- 0.02445 0.02539 0.02839 0.03005 0.03804 Eigenvalues --- 0.04746 0.04881 0.05187 0.05525 0.05602 Eigenvalues --- 0.05615 0.05823 0.05950 0.06427 0.07132 Eigenvalues --- 0.07909 0.08127 0.08250 0.09419 0.12412 Eigenvalues --- 0.14391 0.15135 0.15288 0.15981 0.15999 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16009 Eigenvalues --- 0.16021 0.16087 0.16117 0.16309 0.17301 Eigenvalues --- 0.18070 0.18699 0.20023 0.20919 0.21954 Eigenvalues --- 0.22401 0.22684 0.22986 0.23950 0.24056 Eigenvalues --- 0.24212 0.24403 0.24779 0.24976 0.25008 Eigenvalues --- 0.25221 0.25589 0.25767 0.26013 0.26468 Eigenvalues --- 0.26993 0.27507 0.28230 0.29089 0.30758 Eigenvalues --- 0.31569 0.31810 0.32979 0.34254 0.34429 Eigenvalues --- 0.34538 0.34659 0.34695 0.34836 0.35163 Eigenvalues --- 0.35250 0.35434 0.35476 0.35519 0.35545 Eigenvalues --- 0.35629 0.35696 0.35749 0.35967 0.36110 Eigenvalues --- 0.36139 0.40818 0.41076 0.41305 0.41904 Eigenvalues --- 0.42400 0.42924 0.43957 0.44293 0.45335 Eigenvalues --- 0.45598 0.46136 0.46508 0.46917 0.47161 Eigenvalues --- 0.47222 0.47992 0.48913 0.49336 0.50761 Eigenvalues --- 0.51525 0.53135 0.53531 0.54772 0.59441 Eigenvalues --- 0.62323 0.63638 1.25490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.70697861D-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= 1.02565139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 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D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.681272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798296 2.573608 2 9 0 -3.572332 -1.095898 1.759672 3 9 0 -7.055154 -1.116425 -1.391841 4 8 0 -0.881660 0.251766 -1.296560 5 7 0 -2.100869 2.061818 0.695093 6 7 0 1.546231 -1.029831 0.246302 7 7 0 -1.783330 2.763935 -0.428296 8 7 0 -3.431136 3.812776 0.715464 9 7 0 8.647342 1.037869 -1.643449 10 6 0 -1.568006 -0.225717 -0.156625 11 6 0 -0.895567 -1.586817 0.253553 12 6 0 -1.421194 0.808190 0.996141 13 6 0 -3.056805 -0.467987 -0.479437 14 6 0 -0.814543 -2.554461 -0.941454 15 6 0 0.474558 -1.415525 0.869737 16 6 0 -3.985491 -0.887739 0.477580 17 6 0 -3.549146 -0.280421 -1.777050 18 6 0 2.658457 -1.001093 1.070197 19 6 0 -5.327560 -1.112585 0.206100 20 6 0 -4.888640 -0.493097 -2.102017 21 6 0 -3.084939 2.704288 1.356068 22 6 0 2.416300 -1.385608 2.367696 23 6 0 -5.756773 -0.905738 -1.099526 24 6 0 3.951665 -0.572756 0.506308 25 6 0 -2.611865 3.799152 -0.368160 26 6 0 5.139264 -0.614069 1.258898 27 6 0 4.010800 -0.107236 -0.819293 28 6 0 6.345914 -0.201221 0.711850 29 6 0 5.213337 0.307484 -1.376590 30 6 0 6.392706 0.264626 -0.614119 31 6 0 7.636227 0.691117 -1.182602 32 1 0 -1.540983 -2.026089 1.019290 33 1 0 -0.359510 1.019344 1.139402 34 1 0 -1.841212 0.425666 1.925556 35 1 0 -0.158877 -2.148444 -1.712428 36 1 0 -1.805012 -2.721184 -1.371803 37 1 0 -0.415311 -3.518358 -0.614458 38 1 0 -1.052804 1.212436 -1.364472 39 1 0 -2.850133 0.033502 -2.542593 40 1 0 -6.007878 -1.435809 0.984252 41 1 0 -5.258267 -0.344654 -3.109989 42 1 0 -3.504679 2.338151 2.282319 43 1 0 3.104593 -1.445392 3.197574 44 1 0 -2.617178 4.566067 -1.130067 45 1 0 5.127268 -0.977213 2.280942 46 1 0 3.098122 -0.075077 -1.402070 47 1 0 7.255186 -0.238719 1.301707 48 1 0 5.246820 0.666081 -2.399634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674958 4.289110 6.324006 0.000000 5 N 5.155352 3.642761 6.245115 2.954563 0.000000 6 N 2.575861 5.338009 8.756417 3.149217 4.802192 7 N 6.021770 4.783936 6.616475 2.806757 1.362278 8 N 7.242194 5.020497 6.470801 4.819633 2.199063 9 N 9.388162 12.862917 15.851583 9.567663 11.047231 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392895 2.404876 3.867849 12 C 3.743284 2.972529 6.414679 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922590 4.126607 6.419971 2.829401 5.063887 15 C 1.768499 4.155895 7.867704 3.051562 4.330733 16 C 5.261371 1.363008 3.601369 3.752307 3.506993 17 C 6.304469 3.629592 3.624828 2.762168 3.700687 18 C 2.554216 6.269537 10.021435 4.438876 5.672152 19 C 6.561750 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703518 21 C 6.040739 3.852514 6.157229 4.231517 1.348350 22 C 1.725421 6.026387 10.193872 5.194641 5.923442 23 C 7.528237 3.603187 1.347453 5.014515 5.039116 24 C 4.000362 7.645595 11.182513 5.224098 6.603770 25 C 7.163254 5.423254 6.704748 4.054563 2.099989 26 C 4.729097 8.739270 12.489299 6.597845 7.739365 27 C 4.998041 8.070465 11.126617 4.928776 6.659629 28 C 6.106560 10.013490 13.596019 7.515100 8.744699 29 C 6.318788 9.433642 12.350855 6.095778 7.801742 30 C 6.798240 10.333823 13.540941 7.306319 8.779792 31 C 8.226541 11.725280 14.803637 8.529971 10.010774 32 H 2.780861 2.353678 6.086635 3.314587 4.138788 33 H 3.351895 3.896307 7.469963 2.606862 2.077618 34 H 3.478413 2.310726 6.369329 3.366453 2.063602 35 H 4.396070 4.981466 6.980436 2.540938 5.224347 36 H 4.792161 3.946024 5.489959 3.113947 5.218879 37 H 3.806426 4.633744 7.103600 3.859609 5.974479 38 H 5.276013 4.629979 6.438365 0.978157 2.462052 39 H 6.520609 4.506284 4.508743 2.339898 3.893337 40 H 6.955277 2.578507 2.616221 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498993 42 H 5.943780 3.474253 6.167611 4.903224 2.136897 43 H 2.457794 6.838936 11.153090 6.242419 6.757201 44 H 8.098450 6.428122 7.214906 4.653272 3.141503 45 H 4.459625 8.716011 12.724784 7.100432 7.999788 46 H 4.926661 7.452090 10.206543 3.994575 5.999494 47 H 6.805867 10.871046 14.588057 8.555690 9.653819 48 H 7.141061 9.908674 12.471228 6.240729 8.094069 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960254 2.263519 0.000000 9 N 7.633631 10.642125 12.615635 0.000000 10 C 3.241515 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570180 2.446447 3.625767 10.411321 1.555438 13 C 4.693644 3.474144 4.460140 11.857891 1.542538 14 C 3.050986 5.430213 7.080512 10.145191 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359455 4.739066 12.953579 2.585484 17 C 5.533392 3.768998 4.793831 12.268254 2.560017 18 C 1.384440 6.012519 7.770606 6.883894 4.468701 19 C 6.874407 5.290693 5.302363 14.259845 3.879736 20 C 6.870971 4.801307 5.348183 13.630002 3.857804 21 C 6.051690 2.209456 1.326262 12.223767 3.629636 22 C 2.320325 6.532470 7.996598 7.796692 4.857184 23 C 7.427013 5.450257 5.564814 14.544828 4.347099 24 C 2.462241 6.700534 8.589667 5.409710 5.570159 25 C 6.402062 1.327313 1.358541 11.662795 4.163407 26 C 3.756074 7.885419 9.661472 4.843463 6.866002 27 C 2.839150 6.478306 8.550110 4.846445 5.619274 28 C 4.892881 8.727926 10.568959 3.518430 7.961468 29 C 4.227276 7.475745 9.559848 3.520947 6.910805 30 C 5.089623 8.551528 10.529247 2.596307 7.988909 31 C 6.487795 9.674378 11.654781 1.164033 9.306509 32 H 3.334806 5.009847 6.144700 10.967223 2.150546 33 H 2.937447 2.743818 4.173473 9.426982 2.165716 34 H 4.051312 3.318353 3.932518 11.096051 2.198731 35 H 2.827598 5.330977 7.220699 9.365193 2.846585 36 H 4.087758 5.565717 7.049369 11.111075 2.785711 37 H 3.283493 6.432211 8.037999 10.195573 3.518495 38 H 3.791746 1.953776 4.091988 9.705727 1.947463 39 H 5.313815 3.614358 5.023486 11.576232 2.721008 40 H 7.600918 6.122088 5.853161 15.093025 4.741139 41 H 7.618093 5.378660 5.937737 14.050910 4.728058 42 H 6.403152 3.239100 2.152896 12.836433 4.033928 43 H 3.363212 7.399808 8.747855 7.766863 5.879748 44 H 7.109320 2.106054 2.153128 11.815294 5.000954 45 H 4.119024 8.312192 9.931818 5.643786 7.164717 46 H 2.457041 5.730340 7.888635 5.664870 4.831829 47 H 5.859344 9.680063 11.443591 3.498817 8.942909 48 H 4.855044 7.596721 9.742302 3.503369 7.229677 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853119 4.508257 17 C 3.587687 3.661125 1.400493 3.653427 4.948145 18 C 3.693382 4.463467 5.945568 4.303652 2.231894 19 C 4.457545 4.424165 2.458007 4.874752 5.847800 20 C 4.763356 4.828572 2.447247 4.711092 6.200491 21 C 4.941910 2.548094 3.665134 6.171527 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091760 5.111420 2.804633 5.212381 6.554950 24 C 4.958615 5.569071 7.078228 5.360961 3.596194 25 C 5.686904 3.496408 4.291717 6.627777 6.184760 26 C 6.194848 6.717995 8.379659 6.637355 4.749027 27 C 5.235704 5.800031 7.084961 5.411817 4.131519 28 C 7.387081 7.837582 9.481637 7.716430 5.997690 29 C 6.600338 7.063820 8.354728 6.686958 5.520034 30 C 7.569651 7.996588 9.478824 7.745891 6.328445 31 C 8.946677 9.316517 10.778631 9.055796 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839062 4.260862 3.141262 35 H 2.173296 4.203745 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724918 4.037385 1.093349 2.723345 38 H 3.237059 2.423142 2.761001 3.798055 3.772361 39 H 3.776797 3.894180 2.133264 3.661260 4.979683 40 H 5.166474 5.106207 3.433352 5.650704 6.483479 41 H 5.647082 5.736940 3.432412 5.415946 7.060472 42 H 5.131154 2.887204 3.962613 6.447263 5.649761 43 H 4.968757 5.514317 7.241447 5.806997 3.512378 44 H 6.537303 4.480265 5.094928 7.347583 7.024065 45 H 6.384080 6.908020 8.652055 6.940941 4.881734 46 H 4.579956 5.191896 6.236085 4.654939 3.720350 47 H 8.327711 8.744653 10.467196 8.689934 6.895534 48 H 7.060019 7.484242 8.597874 7.017000 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867351 0.000000 19 C 1.387590 2.790723 8.033403 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805969 4.352057 6.840918 4.573871 5.043309 22 C 6.693530 7.347578 1.374771 8.044527 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943455 7.846104 1.474391 9.299761 9.217412 25 C 4.956720 4.416603 7.272380 5.641803 5.158815 26 C 9.162232 9.209602 2.517896 10.531444 10.576825 27 C 8.138288 7.622340 2.489575 9.448128 8.999683 28 C 10.356839 10.203583 3.790191 11.719913 11.585259 29 C 9.459648 8.791309 3.771810 10.753233 10.159583 30 C 10.498891 10.024465 4.287608 11.829375 11.404242 31 C 11.845392 11.243212 5.719866 13.162128 12.614277 32 H 2.750438 3.859999 4.323020 3.979188 4.826948 33 H 4.150026 4.513187 3.632503 5.486137 5.771247 34 H 2.901655 4.138222 4.797322 4.180594 5.133447 35 H 4.585683 3.871384 4.122715 5.609727 5.026193 36 H 3.396502 3.027136 5.370720 4.181592 3.873802 37 H 4.567153 4.653685 4.315407 5.530936 5.601402 38 H 4.050252 2.937782 4.959917 5.113312 4.262212 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155725 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727551 4.830877 7.113651 4.420539 5.399418 43 H 7.614371 8.389058 2.218597 8.953261 9.637650 44 H 5.848146 4.977509 7.979145 6.432620 5.630219 45 H 9.289914 9.603800 2.749819 10.659584 10.943634 46 H 7.373675 6.661002 2.676362 8.640298 8.028265 47 H 11.289519 11.234504 4.665269 12.660549 12.614379 48 H 9.794298 8.868624 4.638838 11.034990 10.205871 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808642 2.546141 9.845981 0.000000 25 C 2.096542 7.723282 5.706254 7.934620 0.000000 26 C 8.868959 3.039611 11.152168 1.406588 9.066633 27 C 7.936395 3.785969 9.804163 1.406209 7.702147 28 C 9.889286 4.425659 12.257751 2.431607 9.869711 29 C 9.059441 4.970880 11.040471 2.431449 8.628004 30 C 9.982952 5.237012 12.215368 2.813405 9.676552 31 C 11.200048 6.645677 13.488117 4.245679 10.739952 32 H 4.987353 4.229480 4.849481 5.704779 6.083193 33 H 3.211533 3.872676 6.152170 4.639161 3.882419 34 H 2.657685 4.647861 5.124000 6.047192 4.151559 35 H 6.444107 4.884758 5.766838 4.929719 6.572526 36 H 6.206065 5.795437 4.357338 6.425136 6.646284 37 H 7.052036 4.632482 5.965928 5.385459 7.644048 38 H 3.708980 5.719580 5.165674 5.633066 3.180315 39 H 4.731573 7.338946 3.378339 7.478489 4.354888 40 H 5.081558 8.537167 2.164755 10.008286 6.384885 41 H 5.827956 9.486179 2.145993 9.897094 5.629582 42 H 1.080824 6.995117 5.199195 8.199064 3.155421 43 H 7.676021 1.079824 9.863068 2.953293 8.538009 44 H 3.141001 8.543575 6.308616 8.499113 1.081058 45 H 9.047054 2.742929 11.397150 2.166785 9.472359 46 H 7.318636 4.048889 8.898916 2.148982 6.977289 47 H 10.750927 5.085912 13.248469 3.414307 10.791272 48 H 9.363641 5.911742 11.191066 3.414182 8.700686 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155053 8.101099 7.537018 8.417768 33 H 5.737493 4.919886 6.829003 6.155777 7.016898 34 H 7.088901 6.485693 8.300307 7.790045 8.618195 35 H 6.265251 4.727623 7.209792 5.916507 7.067703 36 H 7.719034 6.400129 8.782335 7.643957 8.757381 37 H 6.541992 5.591795 7.647003 6.848328 7.788457 38 H 6.968493 5.261068 7.813486 6.331162 7.543009 39 H 8.871366 7.075448 9.757754 8.151943 9.444707 40 H 11.180763 10.266051 12.418317 11.598635 12.618271 41 H 11.281330 9.550877 12.218185 10.634117 11.930874 42 H 9.191340 8.490132 10.293151 9.670317 10.518892 43 H 2.930776 4.329792 4.270006 5.333137 5.316470 44 H 9.628258 8.115814 10.317786 8.917022 9.997330 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332541 3.268787 0.000000 34 H 9.977622 2.631075 1.779306 0.000000 35 H 8.313089 3.063898 4.267092 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558130 1.775899 37 H 9.103281 2.482567 4.865171 4.903080 1.774249 38 H 8.706555 4.050764 2.605250 3.473453 3.495096 39 H 10.594610 4.317731 4.553260 4.597397 3.562713 40 H 13.977864 4.505864 6.160837 4.659641 6.480027 41 H 13.078823 5.804858 6.626887 6.134033 5.586646 42 H 11.782961 4.949539 3.596887 2.559688 6.876186 43 H 6.654796 5.163672 4.723453 5.438739 5.937393 44 H 10.961309 7.016726 4.777740 5.204024 7.174053 45 H 4.590679 6.867130 5.949293 7.117168 6.727712 46 H 4.607560 5.584866 4.428550 5.976693 3.873398 47 H 2.679847 8.980369 7.719628 9.141939 8.228024 48 H 2.681615 8.062945 6.639315 8.306940 6.133136 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170382 4.718238 2.451172 0.000000 40 H 4.986709 6.178163 6.089538 4.956699 0.000000 41 H 4.538079 6.305101 4.812201 2.502808 4.302947 42 H 6.468257 7.227324 4.536299 5.386986 4.711026 43 H 6.827230 5.587352 6.720139 8.402107 9.377421 44 H 7.336353 8.394760 3.707971 4.753277 7.210389 45 H 8.027483 6.749885 7.501793 9.376938 11.219768 46 H 5.571671 4.982041 4.346181 6.057584 9.511329 47 H 9.767163 8.559454 8.845172 10.815277 13.320761 48 H 7.890394 7.263340 6.407443 8.122883 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272918 0.000000 43 H 10.532540 7.670421 0.000000 44 H 5.916977 4.170809 9.359742 0.000000 45 H 11.718430 9.246737 2.269498 10.116293 0.000000 46 H 8.533399 7.936962 4.799430 7.367419 4.300681 47 H 13.268790 11.107500 4.719936 11.245580 2.456076 48 H 10.577478 10.065050 6.354226 8.869281 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064121966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000215 -0.000001132 -0.000000757 2 9 0.000000147 -0.000001101 -0.000000259 3 9 -0.000000140 -0.000000015 -0.000000162 4 8 -0.000000178 0.000000417 0.000000133 5 7 -0.000000571 -0.000000313 0.000001202 6 7 -0.000000227 -0.000000208 -0.000000203 7 7 -0.000000059 0.000000168 0.000001148 8 7 -0.000000319 -0.000000875 0.000001958 9 7 -0.000000375 0.000001457 0.000000152 10 6 0.000000028 -0.000000242 0.000000173 11 6 0.000000154 -0.000000123 -0.000000610 12 6 0.000000052 -0.000000734 0.000000289 13 6 -0.000000005 -0.000000051 -0.000000100 14 6 0.000000187 0.000000315 -0.000001088 15 6 0.000000427 -0.000000166 -0.000000993 16 6 0.000000262 -0.000000560 -0.000000067 17 6 -0.000000079 0.000000536 0.000000094 18 6 0.000000182 -0.000000063 -0.000000590 19 6 -0.000000164 -0.000000575 -0.000000366 20 6 -0.000000146 0.000000498 0.000000050 21 6 -0.000000048 -0.000000731 0.000001473 22 6 0.000000206 -0.000000974 -0.000000658 23 6 0.000000321 -0.000000012 0.000000139 24 6 0.000000150 0.000000107 -0.000000357 25 6 -0.000000343 -0.000000201 0.000002027 26 6 0.000000219 -0.000000042 -0.000000631 27 6 -0.000000081 0.000000724 -0.000000257 28 6 -0.000000176 0.000000257 -0.000000480 29 6 0.000000075 0.000001044 0.000000038 30 6 -0.000000070 0.000000843 -0.000000121 31 6 0.000000045 0.000001258 -0.000000130 32 1 0.000000292 -0.000000627 -0.000000749 33 1 -0.000000035 -0.000000491 0.000000531 34 1 -0.000000032 -0.000001045 0.000000354 35 1 0.000000074 0.000000761 -0.000000884 36 1 0.000000157 0.000000437 -0.000001123 37 1 0.000000268 0.000000212 -0.000001551 38 1 -0.000000141 0.000000647 0.000000630 39 1 -0.000000089 0.000000905 0.000000206 40 1 0.000000235 -0.000000984 -0.000000271 41 1 -0.000000137 0.000000933 0.000000161 42 1 -0.000000128 -0.000001284 0.000001269 43 1 0.000000380 -0.000001178 -0.000000733 44 1 -0.000000491 0.000000272 0.000002251 45 1 0.000000180 -0.000000573 -0.000000585 46 1 -0.000000095 0.000000891 -0.000000175 47 1 0.000000075 0.000000071 -0.000000421 48 1 -0.000000201 0.000001542 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000062 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -2.27D-12 DEPred=-1.68D-11 R= 1.35D-01 Trust test= 1.35D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00319 0.00483 0.00584 Eigenvalues --- 0.00697 0.00956 0.01226 0.01394 0.01461 Eigenvalues --- 0.01748 0.01827 0.01913 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02110 0.02126 0.02130 Eigenvalues --- 0.02139 0.02147 0.02162 0.02180 0.02192 Eigenvalues --- 0.02202 0.02227 0.02235 0.02254 0.02377 Eigenvalues --- 0.02445 0.02545 0.02837 0.02999 0.03804 Eigenvalues --- 0.04753 0.04879 0.05189 0.05525 0.05605 Eigenvalues --- 0.05614 0.05817 0.05930 0.06429 0.07116 Eigenvalues --- 0.07914 0.08130 0.08259 0.09411 0.12394 Eigenvalues --- 0.14381 0.15069 0.15260 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16009 Eigenvalues --- 0.16015 0.16083 0.16115 0.16312 0.17302 Eigenvalues --- 0.18093 0.18684 0.19879 0.20659 0.21955 Eigenvalues --- 0.22401 0.22677 0.22990 0.23919 0.24066 Eigenvalues --- 0.24212 0.24404 0.24756 0.24950 0.25009 Eigenvalues --- 0.25219 0.25574 0.25766 0.26010 0.26489 Eigenvalues --- 0.27021 0.27528 0.28213 0.29103 0.30756 Eigenvalues --- 0.31586 0.31814 0.32849 0.34228 0.34427 Eigenvalues --- 0.34539 0.34658 0.34695 0.34834 0.35159 Eigenvalues --- 0.35236 0.35435 0.35466 0.35518 0.35543 Eigenvalues --- 0.35632 0.35710 0.35749 0.35957 0.36106 Eigenvalues --- 0.36121 0.40751 0.41076 0.41268 0.41911 Eigenvalues --- 0.42438 0.42922 0.43895 0.44285 0.45367 Eigenvalues --- 0.45612 0.46159 0.46550 0.46874 0.47138 Eigenvalues --- 0.47231 0.48005 0.48832 0.49402 0.50848 Eigenvalues --- 0.51519 0.53163 0.53500 0.54777 0.59424 Eigenvalues --- 0.62501 0.63584 1.25496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.45640810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44275 0.55725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 -0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -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 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.008013D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798314 2.573598 2 9 0 -3.572328 -1.095909 1.759670 3 9 0 -7.055160 -1.116412 -1.391833 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100866 2.061815 0.695098 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783325 2.763935 -0.428290 8 7 0 -3.431128 3.812776 0.715476 9 7 0 8.647343 1.037871 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253544 12 6 0 -1.421192 0.808184 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554459 -0.941467 15 6 0 0.474558 -1.415532 0.869729 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549151 -0.280412 -1.777048 18 6 0 2.658456 -1.001097 1.070194 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888647 -0.493084 -2.102011 21 6 0 -3.084932 2.704286 1.356076 22 6 0 2.416299 -1.385622 2.367689 23 6 0 -5.756778 -0.905729 -1.099520 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611857 3.799154 -0.368150 26 6 0 5.139253 -0.614020 1.258915 27 6 0 4.010809 -0.107280 -0.819309 28 6 0 6.345904 -0.201172 0.711868 29 6 0 5.213347 0.307440 -1.376604 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636227 0.691120 -1.182598 32 1 0 -1.540982 -2.026096 1.019280 33 1 0 -0.359508 1.019337 1.139403 34 1 0 -1.841211 0.425658 1.925554 35 1 0 -0.158877 -2.148439 -1.712439 36 1 0 -1.805013 -2.721180 -1.371817 37 1 0 -0.415313 -3.518359 -0.614476 38 1 0 -1.052803 1.212438 -1.364470 39 1 0 -2.850140 0.033515 -2.542590 40 1 0 -6.007877 -1.435812 0.984256 41 1 0 -5.258277 -0.344634 -3.109982 42 1 0 -3.504672 2.338147 2.282327 43 1 0 3.104592 -1.445416 3.197567 44 1 0 -2.617170 4.566071 -1.130053 45 1 0 5.127250 -0.977124 2.280974 46 1 0 3.098138 -0.075156 -1.402098 47 1 0 7.255168 -0.238632 1.301740 48 1 0 5.246836 0.666001 -2.399660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149220 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242197 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567668 11.047228 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269533 10.021437 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194646 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163257 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739258 12.489298 6.597840 7.739335 27 C 4.998042 8.070470 11.126625 4.928790 6.659652 28 C 6.106560 10.013479 13.596019 7.515097 8.744673 29 C 6.318789 9.433647 12.350864 6.095790 7.801762 30 C 6.798241 10.333820 13.540946 7.306323 8.779788 31 C 8.226543 11.725278 14.803642 8.529976 10.010771 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478416 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980443 2.540937 5.224346 36 H 4.792160 3.946026 5.489966 3.113944 5.218880 37 H 3.806425 4.633744 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757205 44 H 8.098453 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715993 12.724780 7.100422 7.999739 46 H 4.926663 7.452103 10.206556 3.994601 5.999543 47 H 6.805867 10.871031 14.588054 8.555683 9.653779 48 H 7.141062 9.908684 12.471240 6.240747 8.094106 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642121 12.615628 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430213 7.080513 10.145192 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223761 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857185 23 C 7.427015 5.450258 5.564814 14.544832 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662789 4.163408 26 C 3.756076 7.885387 9.661433 4.843463 6.865994 27 C 2.839149 6.478330 8.550136 4.846445 5.619284 28 C 4.892882 8.727897 10.568923 3.518430 7.961461 29 C 4.227274 7.475767 9.559871 3.520947 6.910814 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487795 9.674374 11.654775 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426980 2.165717 34 H 4.051310 3.318353 3.932517 11.096050 2.198730 35 H 2.827601 5.330975 7.220699 9.365194 2.846585 36 H 4.087760 5.565716 7.049370 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195575 3.518495 38 H 3.791744 1.953776 4.091988 9.705727 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836428 4.033929 43 H 3.363211 7.399811 8.747857 7.766866 5.879750 44 H 7.109316 2.106054 2.153127 11.815288 5.000955 45 H 4.119028 8.312141 9.931755 5.643786 7.164704 46 H 2.457038 5.730395 7.888692 5.664870 4.831850 47 H 5.859345 9.680020 11.443537 3.498818 8.942898 48 H 4.855041 7.596763 9.742347 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717973 8.379653 6.637371 4.749029 27 C 5.235702 5.800048 7.084970 5.411805 4.131518 28 C 7.387082 7.837563 9.481632 7.716443 5.997691 29 C 6.600336 7.063835 8.354737 6.686948 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946678 9.316515 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907983 8.652045 6.940968 4.881738 46 H 4.579953 5.191935 6.236102 4.654912 3.720347 47 H 8.327714 8.744624 10.467188 8.689953 6.895535 48 H 7.060016 7.484269 8.597887 7.016981 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217416 25 C 4.956725 4.416601 7.272375 5.641807 5.158813 26 C 9.162225 9.209600 2.517896 10.531438 10.576825 27 C 8.138295 7.622351 2.489575 9.448135 8.999693 28 C 10.356832 10.203582 3.790191 11.719908 11.585260 29 C 9.459655 8.791320 3.771811 10.753240 10.159593 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567154 4.653689 4.315411 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830874 7.113646 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979140 6.432625 5.630219 45 H 9.289901 9.603796 2.749820 10.659574 10.943631 46 H 7.373689 6.661019 2.676362 8.640311 8.028280 47 H 11.289508 11.234501 4.665269 12.660541 12.614377 48 H 9.794309 8.868638 4.638838 11.035001 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934612 0.000000 26 C 8.868924 3.039610 11.152166 1.406588 9.066596 27 C 7.936418 3.785971 9.804172 1.406209 7.702173 28 C 9.889254 4.425659 12.257749 2.431607 9.869677 29 C 9.059461 4.970882 11.040479 2.431449 8.628028 30 C 9.982946 5.237013 12.215372 2.813405 9.676545 31 C 11.200043 6.645679 13.488121 4.245679 10.739946 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872676 6.152168 4.639156 3.882418 34 H 2.657685 4.647861 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385464 7.644048 38 H 3.708979 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537163 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199192 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953293 8.538011 44 H 3.141000 8.543574 6.308618 8.499105 1.081058 45 H 9.046997 2.742927 11.397145 2.166785 9.472300 46 H 7.318687 4.048892 8.898929 2.148982 6.977347 47 H 10.750879 5.085911 13.248464 3.414307 10.791220 48 H 9.363681 5.911744 11.191078 3.414182 8.700733 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155050 8.101100 7.537016 8.417767 33 H 5.737466 4.919907 6.828980 6.155794 7.016895 34 H 7.088880 6.485710 8.300289 7.790058 8.618193 35 H 6.265267 4.727610 7.209805 5.916495 7.067705 36 H 7.719048 6.400118 8.782347 7.643947 8.757383 37 H 6.542017 5.591776 7.647023 6.848312 7.788460 38 H 6.968476 5.261085 7.813471 6.331177 7.543008 39 H 8.871367 7.075460 9.757756 8.151955 9.444714 40 H 11.180755 10.266056 12.418310 11.598640 12.618270 41 H 11.281332 9.550888 12.218188 10.634129 11.930882 42 H 9.191306 8.490154 10.293120 9.670336 10.518886 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628220 8.115841 10.317750 8.917047 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782956 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723456 5.438741 5.937393 44 H 10.961303 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949249 7.117133 6.727739 46 H 4.607560 5.584862 4.428596 5.976726 3.873366 47 H 2.679847 8.980371 7.719594 9.141911 8.228044 48 H 2.681615 8.062941 6.639346 8.306965 6.133114 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386981 4.711028 43 H 6.827230 5.587351 6.720142 8.402111 9.377416 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027508 6.749927 7.501767 9.376935 11.219756 46 H 5.571647 4.982001 4.346220 6.057602 9.511340 47 H 9.767181 8.559484 8.845149 10.815276 13.320751 48 H 7.890376 7.263311 6.407470 8.122899 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718431 9.246681 2.269490 10.116233 0.000000 46 H 8.533414 7.937010 4.799435 7.367479 4.300682 47 H 13.268792 11.107453 4.719933 11.245526 2.456075 48 H 10.577492 10.065087 6.354230 8.869332 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062126846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2018 1628. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000001088 -0.000000830 2 9 0.000000190 -0.000001125 -0.000000234 3 9 0.000000033 -0.000000004 -0.000000096 4 8 -0.000000104 0.000000523 0.000000196 5 7 -0.000000090 -0.000000555 0.000001034 6 7 0.000000174 0.000000055 -0.000000515 7 7 -0.000000305 0.000000012 0.000001448 8 7 -0.000000311 -0.000000567 0.000001870 9 7 -0.000000135 0.000001531 0.000000046 10 6 0.000000026 -0.000000052 0.000000025 11 6 0.000000134 -0.000000178 -0.000000621 12 6 -0.000000026 -0.000000553 0.000000493 13 6 0.000000005 -0.000000065 -0.000000022 14 6 0.000000163 0.000000339 -0.000001071 15 6 0.000000080 -0.000000389 -0.000000570 16 6 0.000000078 -0.000000567 -0.000000209 17 6 -0.000000081 0.000000477 0.000000100 18 6 0.000000182 -0.000000269 -0.000000466 19 6 0.000000113 -0.000000574 -0.000000167 20 6 -0.000000053 0.000000513 0.000000075 21 6 -0.000000154 -0.000000914 0.000001416 22 6 0.000000238 -0.000000836 -0.000000776 23 6 -0.000000008 -0.000000017 -0.000000096 24 6 -0.000000005 0.000000128 -0.000000482 25 6 -0.000000401 -0.000000054 0.000001918 26 6 0.000000085 -0.000000125 -0.000000499 27 6 -0.000000004 0.000000731 -0.000000181 28 6 0.000000093 0.000000238 -0.000000361 29 6 -0.000000168 0.000001081 -0.000000079 30 6 -0.000000076 0.000000850 -0.000000185 31 6 -0.000000177 0.000001195 -0.000000009 32 1 0.000000229 -0.000000598 -0.000000798 33 1 -0.000000065 -0.000000557 0.000000519 34 1 0.000000056 -0.000001034 0.000000325 35 1 0.000000103 0.000000762 -0.000000930 36 1 0.000000165 0.000000455 -0.000001096 37 1 0.000000277 0.000000230 -0.000001523 38 1 -0.000000181 0.000000495 0.000000645 39 1 -0.000000145 0.000000888 0.000000211 40 1 0.000000166 -0.000000985 -0.000000297 41 1 -0.000000137 0.000000931 0.000000160 42 1 -0.000000115 -0.000001358 0.000001308 43 1 0.000000270 -0.000001172 -0.000000783 44 1 -0.000000473 0.000000266 0.000002245 45 1 0.000000204 -0.000000583 -0.000000648 46 1 -0.000000053 0.000000913 -0.000000142 47 1 0.000000081 0.000000053 -0.000000437 48 1 -0.000000183 0.000001552 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000016 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= 4.09D-12 DEPred=-2.01D-11 R=-2.04D-01 Trust test=-2.04D-01 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00305 0.00479 0.00610 Eigenvalues --- 0.00687 0.00957 0.01232 0.01395 0.01460 Eigenvalues --- 0.01749 0.01837 0.01914 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02126 0.02130 Eigenvalues --- 0.02139 0.02148 0.02162 0.02180 0.02193 Eigenvalues --- 0.02202 0.02227 0.02235 0.02253 0.02383 Eigenvalues --- 0.02445 0.02541 0.02840 0.03005 0.03805 Eigenvalues --- 0.04750 0.04886 0.05187 0.05525 0.05604 Eigenvalues --- 0.05614 0.05823 0.05959 0.06427 0.07134 Eigenvalues --- 0.07934 0.08127 0.08258 0.09421 0.12422 Eigenvalues --- 0.14381 0.15170 0.15278 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16020 0.16089 0.16114 0.16311 0.17302 Eigenvalues --- 0.18078 0.18712 0.19990 0.20902 0.21956 Eigenvalues --- 0.22401 0.22688 0.23005 0.23954 0.24067 Eigenvalues --- 0.24218 0.24403 0.24784 0.24981 0.25010 Eigenvalues --- 0.25220 0.25583 0.25765 0.26016 0.26470 Eigenvalues --- 0.27005 0.27509 0.28223 0.29115 0.30768 Eigenvalues --- 0.31587 0.31818 0.33022 0.34241 0.34432 Eigenvalues --- 0.34538 0.34661 0.34697 0.34838 0.35164 Eigenvalues --- 0.35251 0.35435 0.35473 0.35525 0.35552 Eigenvalues --- 0.35629 0.35696 0.35751 0.35975 0.36124 Eigenvalues --- 0.36140 0.40761 0.41066 0.41269 0.41906 Eigenvalues --- 0.42374 0.42918 0.43932 0.44300 0.45340 Eigenvalues --- 0.45608 0.46144 0.46526 0.46935 0.47159 Eigenvalues --- 0.47235 0.47986 0.48939 0.49319 0.50784 Eigenvalues --- 0.51522 0.53120 0.53549 0.54758 0.59423 Eigenvalues --- 0.62371 0.63641 1.25472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.12546073D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80315 0.19685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 0.00000 2.50826 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.224444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798314 2.573599 2 9 0 -3.572329 -1.095906 1.759671 3 9 0 -7.055160 -1.116413 -1.391832 4 8 0 -0.881663 0.251765 -1.296563 5 7 0 -2.100865 2.061816 0.695095 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783325 2.763934 -0.428293 8 7 0 -3.431127 3.812777 0.715471 9 7 0 8.647342 1.037875 -1.643444 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895568 -1.586821 0.253545 12 6 0 -1.421192 0.808185 0.996139 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554461 -0.941465 15 6 0 0.474558 -1.415532 0.869731 16 6 0 -3.985491 -0.887742 0.477581 17 6 0 -3.549151 -0.280414 -1.777048 18 6 0 2.658456 -1.001097 1.070194 19 6 0 -5.327561 -1.112583 0.206104 20 6 0 -4.888646 -0.493086 -2.102011 21 6 0 -3.084931 2.704287 1.356073 22 6 0 2.416299 -1.385622 2.367690 23 6 0 -5.756777 -0.905730 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611856 3.799153 -0.368154 26 6 0 5.139255 -0.614031 1.258911 27 6 0 4.010806 -0.107269 -0.819305 28 6 0 6.345905 -0.201182 0.711865 29 6 0 5.213344 0.307452 -1.376600 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691122 -1.182598 32 1 0 -1.540982 -2.026096 1.019282 33 1 0 -0.359508 1.019338 1.139402 34 1 0 -1.841211 0.425660 1.925553 35 1 0 -0.158877 -2.148442 -1.712437 36 1 0 -1.805013 -2.721181 -1.371815 37 1 0 -0.415313 -3.518360 -0.614473 38 1 0 -1.052802 1.212437 -1.364471 39 1 0 -2.850139 0.033512 -2.542591 40 1 0 -6.007877 -1.435810 0.984257 41 1 0 -5.258276 -0.344637 -3.109982 42 1 0 -3.504672 2.338150 2.282324 43 1 0 3.104593 -1.445415 3.197568 44 1 0 -2.617169 4.566070 -1.130058 45 1 0 5.127254 -0.977144 2.280967 46 1 0 3.098134 -0.075138 -1.402092 47 1 0 7.255172 -0.238650 1.301733 48 1 0 5.246832 0.666021 -2.399653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155357 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149219 4.802188 7 N 6.021774 4.783941 6.616475 2.806757 1.362279 8 N 7.242199 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851587 9.567666 11.047225 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743288 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040744 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194646 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182516 5.224101 6.603764 25 C 7.163258 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597841 7.739340 27 C 4.998041 8.070468 11.126624 4.928787 6.659644 28 C 6.106560 10.013481 13.596019 7.515097 8.744676 29 C 6.318788 9.433645 12.350862 6.095787 7.801754 30 C 6.798241 10.333819 13.540945 7.306322 8.779786 31 C 8.226542 11.725277 14.803641 8.529974 10.010768 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478418 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806424 4.633744 7.103605 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943785 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757205 44 H 8.098454 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715997 12.724781 7.100425 7.999748 46 H 4.926663 7.452099 10.206553 3.994595 5.999530 47 H 6.805867 10.871033 14.588055 8.555684 9.653786 48 H 7.141062 9.908681 12.471237 6.240742 8.094094 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642118 12.615625 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460142 11.857893 1.542538 14 C 3.050989 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359459 4.739070 12.953579 2.585483 17 C 5.533396 3.768997 4.793828 12.268259 2.560017 18 C 1.384441 6.012515 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348180 13.630007 3.857804 21 C 6.051686 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532471 7.996598 7.796693 4.857185 23 C 7.427015 5.450258 5.564813 14.544831 4.347098 24 C 2.462241 6.700527 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662786 4.163408 26 C 3.756076 7.885393 9.661439 4.843463 6.865995 27 C 2.839149 6.478322 8.550127 4.846445 5.619281 28 C 4.892882 8.727901 10.568928 3.518430 7.961462 29 C 4.227275 7.475758 9.559862 3.520947 6.910811 30 C 5.089623 8.551521 10.529237 2.596307 7.988909 31 C 6.487795 9.674371 11.654772 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426978 2.165717 34 H 4.051309 3.318353 3.932518 11.096048 2.198731 35 H 2.827601 5.330975 7.220698 9.365195 2.846585 36 H 4.087761 5.565716 7.049370 11.111076 2.785710 37 H 3.283497 6.432211 8.038001 10.195576 3.518495 38 H 3.791743 1.953776 4.091988 9.705725 1.947463 39 H 5.313819 3.614355 5.023481 11.576238 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618098 5.378658 5.937732 14.050918 4.728058 42 H 6.403148 3.239100 2.152896 12.836425 4.033929 43 H 3.363211 7.399812 8.747858 7.766865 5.879751 44 H 7.109315 2.106054 2.153127 11.815284 5.000955 45 H 4.119027 8.312151 9.931768 5.643786 7.164706 46 H 2.457038 5.730380 7.888676 5.664870 4.831844 47 H 5.859345 9.680027 11.443546 3.498818 8.942900 48 H 4.855042 7.596749 9.742333 3.503369 7.229687 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717977 8.379654 6.637368 4.749028 27 C 5.235703 5.800043 7.084968 5.411809 4.131518 28 C 7.387082 7.837565 9.481633 7.716441 5.997691 29 C 6.600337 7.063830 8.354735 6.686951 5.520033 30 C 7.569652 7.996584 9.478825 7.745894 6.328445 31 C 8.946677 9.316513 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907990 8.652047 6.940963 4.881737 46 H 4.579954 5.191924 6.236098 4.654919 3.720348 47 H 8.327714 8.744629 10.467189 8.689950 6.895535 48 H 7.060016 7.484260 8.597884 7.016986 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573873 5.043305 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416601 7.272375 5.641807 5.158813 26 C 9.162226 9.209601 2.517896 10.531439 10.576826 27 C 8.138293 7.622349 2.489575 9.448133 8.999691 28 C 10.356833 10.203583 3.790191 11.719909 11.585260 29 C 9.459653 8.791317 3.771811 10.753238 10.159591 30 C 10.498891 10.024469 4.287608 11.829375 11.404247 31 C 11.845392 11.243216 5.719867 13.162128 12.614282 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567155 4.653689 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830874 7.113647 4.420540 5.399414 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289904 9.603797 2.749820 10.659576 10.943632 46 H 7.373685 6.661016 2.676362 8.640308 8.028277 47 H 11.289510 11.234501 4.665268 12.660542 12.614378 48 H 9.794306 8.868635 4.638838 11.034998 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808634 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934611 0.000000 26 C 8.868930 3.039610 11.152166 1.406588 9.066601 27 C 7.936410 3.785970 9.804170 1.406209 7.702164 28 C 9.889259 4.425659 12.257750 2.431607 9.869681 29 C 9.059453 4.970882 11.040478 2.431449 8.628018 30 C 9.982944 5.237013 12.215371 2.813405 9.676543 31 C 11.200040 6.645679 13.488120 4.245679 10.739943 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872677 6.152168 4.639155 3.882418 34 H 2.657685 4.647862 5.123996 6.047188 4.151559 35 H 6.444107 4.884758 5.766844 4.929722 6.572525 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052039 4.632482 5.965932 5.385464 7.644048 38 H 3.708979 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338949 3.378339 7.478493 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995117 5.199192 8.199057 3.155421 43 H 7.676024 1.079824 9.863068 2.953293 8.538012 44 H 3.141000 8.543575 6.308618 8.499104 1.081058 45 H 9.047008 2.742927 11.397146 2.166785 9.472312 46 H 7.318673 4.048891 8.898927 2.148982 6.977331 47 H 10.750887 5.085911 13.248465 3.414307 10.791229 48 H 9.363668 5.911744 11.191075 3.414182 8.700717 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737471 4.919900 6.828984 6.155788 7.016893 34 H 7.088884 6.485704 8.300292 7.790053 8.618192 35 H 6.265264 4.727613 7.209803 5.916499 7.067705 36 H 7.719046 6.400122 8.782345 7.643950 8.757383 37 H 6.542012 5.591782 7.647020 6.848317 7.788461 38 H 6.968479 5.261080 7.813473 6.331172 7.543007 39 H 8.871367 7.075458 9.757756 8.151953 9.444713 40 H 11.180756 10.266054 12.418311 11.598638 12.618270 41 H 11.281332 9.550886 12.218188 10.634127 11.930881 42 H 9.191312 8.490146 10.293125 9.670329 10.518884 43 H 2.930774 4.329794 4.270005 5.333140 5.316472 44 H 9.628226 8.115831 10.317755 8.917037 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562719 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078830 5.804860 6.626886 6.134029 5.586655 42 H 11.782954 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438742 5.937392 44 H 10.961300 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949258 7.117140 6.727734 46 H 4.607560 5.584862 4.428583 5.976717 3.873374 47 H 2.679847 8.980371 7.719600 9.141916 8.228040 48 H 2.681615 8.062942 6.639336 8.306957 6.133120 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827230 5.587351 6.720142 8.402111 9.377417 44 H 7.336352 8.394760 3.707971 4.753273 7.210395 45 H 8.027503 6.749919 7.501772 9.376937 11.219758 46 H 5.571653 4.982011 4.346209 6.057599 9.511337 47 H 9.767178 8.559479 8.845153 10.815277 13.320752 48 H 7.890381 7.263319 6.407461 8.122896 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916975 4.170808 9.359746 0.000000 45 H 11.718431 9.246693 2.269492 10.116244 0.000000 46 H 8.533412 7.936997 4.799434 7.367462 4.300682 47 H 13.268792 11.107461 4.719934 11.245535 2.456075 48 H 10.577490 10.065075 6.354229 8.869315 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062691177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2266 2132. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001100 -0.000000815 2 9 0.000000182 -0.000001121 -0.000000259 3 9 0.000000021 -0.000000003 -0.000000101 4 8 -0.000000106 0.000000505 0.000000202 5 7 -0.000000149 -0.000000498 0.000001054 6 7 0.000000091 0.000000035 -0.000000507 7 7 -0.000000284 0.000000021 0.000001402 8 7 -0.000000309 -0.000000616 0.000001916 9 7 -0.000000153 0.000001523 0.000000056 10 6 0.000000020 -0.000000077 0.000000018 11 6 0.000000145 -0.000000181 -0.000000617 12 6 -0.000000028 -0.000000570 0.000000481 13 6 0.000000005 -0.000000064 -0.000000011 14 6 0.000000172 0.000000338 -0.000001068 15 6 0.000000155 -0.000000362 -0.000000621 16 6 0.000000094 -0.000000570 -0.000000175 17 6 -0.000000075 0.000000483 0.000000099 18 6 0.000000146 -0.000000251 -0.000000525 19 6 0.000000100 -0.000000573 -0.000000185 20 6 -0.000000069 0.000000512 0.000000070 21 6 -0.000000170 -0.000000908 0.000001437 22 6 0.000000230 -0.000000862 -0.000000710 23 6 0.000000016 -0.000000021 -0.000000071 24 6 0.000000051 0.000000125 -0.000000437 25 6 -0.000000373 -0.000000069 0.000001906 26 6 0.000000149 -0.000000102 -0.000000497 27 6 -0.000000011 0.000000734 -0.000000234 28 6 0.000000062 0.000000279 -0.000000457 29 6 -0.000000033 0.000001078 -0.000000042 30 6 -0.000000028 0.000000857 -0.000000182 31 6 -0.000000290 0.000001158 0.000000037 32 1 0.000000226 -0.000000596 -0.000000795 33 1 -0.000000045 -0.000000552 0.000000522 34 1 0.000000051 -0.000001040 0.000000328 35 1 0.000000097 0.000000759 -0.000000922 36 1 0.000000164 0.000000456 -0.000001096 37 1 0.000000274 0.000000238 -0.000001526 38 1 -0.000000185 0.000000517 0.000000647 39 1 -0.000000142 0.000000892 0.000000205 40 1 0.000000172 -0.000000984 -0.000000299 41 1 -0.000000137 0.000000934 0.000000157 42 1 -0.000000105 -0.000001348 0.000001285 43 1 0.000000286 -0.000001173 -0.000000766 44 1 -0.000000473 0.000000273 0.000002240 45 1 0.000000190 -0.000000570 -0.000000649 46 1 -0.000000077 0.000000898 -0.000000151 47 1 0.000000053 0.000000062 -0.000000435 48 1 -0.000000198 0.000001533 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000016 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= 1.59D-11 DEPred=-1.22D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00097 0.00242 0.00317 0.00483 0.00597 Eigenvalues --- 0.00694 0.00955 0.01227 0.01394 0.01461 Eigenvalues --- 0.01748 0.01833 0.01913 0.01998 0.02018 Eigenvalues --- 0.02082 0.02089 0.02111 0.02127 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02180 0.02192 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02379 Eigenvalues --- 0.02445 0.02544 0.02840 0.02997 0.03805 Eigenvalues --- 0.04752 0.04882 0.05187 0.05525 0.05604 Eigenvalues --- 0.05614 0.05821 0.05942 0.06430 0.07124 Eigenvalues --- 0.07920 0.08129 0.08253 0.09414 0.12403 Eigenvalues --- 0.14356 0.15116 0.15276 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16009 Eigenvalues --- 0.16016 0.16086 0.16113 0.16314 0.17302 Eigenvalues --- 0.18088 0.18695 0.19923 0.20754 0.21955 Eigenvalues --- 0.22398 0.22679 0.22985 0.23933 0.24056 Eigenvalues --- 0.24205 0.24406 0.24775 0.24971 0.25010 Eigenvalues --- 0.25224 0.25571 0.25766 0.26024 0.26480 Eigenvalues --- 0.27022 0.27515 0.28208 0.29105 0.30764 Eigenvalues --- 0.31591 0.31820 0.32900 0.34215 0.34429 Eigenvalues --- 0.34539 0.34660 0.34700 0.34832 0.35162 Eigenvalues --- 0.35242 0.35434 0.35464 0.35523 0.35550 Eigenvalues --- 0.35632 0.35705 0.35752 0.35974 0.36116 Eigenvalues --- 0.36125 0.40700 0.41064 0.41247 0.41892 Eigenvalues --- 0.42397 0.42911 0.43934 0.44292 0.45361 Eigenvalues --- 0.45605 0.46156 0.46550 0.46929 0.47147 Eigenvalues --- 0.47249 0.48012 0.48935 0.49384 0.50771 Eigenvalues --- 0.51518 0.53169 0.53546 0.54772 0.59408 Eigenvalues --- 0.62342 0.63593 1.25412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.73353040D-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= 9.68088617D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 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0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.025013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798327 2.573591 2 9 0 -3.572327 -1.095914 1.759668 3 9 0 -7.055162 -1.116404 -1.391831 4 8 0 -0.881665 0.251768 -1.296564 5 7 0 -2.100863 2.061813 0.695102 6 7 0 1.546230 -1.029832 0.246295 7 7 0 -1.783323 2.763936 -0.428283 8 7 0 -3.431124 3.812776 0.715487 9 7 0 8.647343 1.037872 -1.643444 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253539 12 6 0 -1.421190 0.808181 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554458 -0.941475 15 6 0 0.474557 -1.415536 0.869724 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549153 -0.280406 -1.777047 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327561 -1.112583 0.206103 20 6 0 -4.888649 -0.493076 -2.102010 21 6 0 -3.084928 2.704283 1.356084 22 6 0 2.416298 -1.385632 2.367685 23 6 0 -5.756779 -0.905723 -1.099519 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611854 3.799155 -0.368140 26 6 0 5.139246 -0.613986 1.258926 27 6 0 4.010814 -0.107312 -0.819320 28 6 0 6.345896 -0.201137 0.711880 29 6 0 5.213353 0.307408 -1.376616 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636227 0.691120 -1.182597 32 1 0 -1.540982 -2.026100 1.019274 33 1 0 -0.359506 1.019332 1.139404 34 1 0 -1.841209 0.425653 1.925554 35 1 0 -0.158878 -2.148436 -1.712446 36 1 0 -1.805014 -2.721177 -1.371825 37 1 0 -0.415314 -3.518359 -0.614486 38 1 0 -1.052803 1.212440 -1.364469 39 1 0 -2.850142 0.033522 -2.542590 40 1 0 -6.007877 -1.435812 0.984256 41 1 0 -5.258280 -0.344623 -3.109979 42 1 0 -3.504667 2.338143 2.282334 43 1 0 3.104592 -1.445433 3.197562 44 1 0 -2.617167 4.566074 -1.130041 45 1 0 5.127238 -0.977060 2.280996 46 1 0 3.098149 -0.075213 -1.402119 47 1 0 7.255156 -0.238571 1.301761 48 1 0 5.246847 0.665943 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155357 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149220 4.802186 7 N 6.021775 4.783942 6.616475 2.806757 1.362279 8 N 7.242199 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862914 15.851589 9.567668 11.047225 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743289 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040744 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194647 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224102 6.603761 25 C 7.163259 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739251 12.489296 6.597835 7.739314 27 C 4.998042 8.070474 11.126629 4.928798 6.659669 28 C 6.106560 10.013473 13.596017 7.515092 8.744654 29 C 6.318789 9.433650 12.350867 6.095797 7.801776 30 C 6.798241 10.333819 13.540946 7.306323 8.779786 31 C 8.226543 11.725276 14.803642 8.529976 10.010768 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351901 3.896307 7.469961 2.606865 2.077617 34 H 3.478418 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980445 2.540937 5.224346 36 H 4.792159 3.946027 5.489968 3.113943 5.218880 37 H 3.806423 4.633744 7.103607 3.859607 5.974480 38 H 5.276016 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943785 3.474263 6.167609 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242427 6.757206 44 H 8.098455 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715982 12.724777 7.100413 7.999704 46 H 4.926664 7.452112 10.206562 3.994618 5.999579 47 H 6.805867 10.871021 14.588051 8.555675 9.653750 48 H 7.141063 9.908691 12.471245 6.240758 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642120 12.615625 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411318 1.555437 13 C 4.693645 3.474146 4.460143 11.857894 1.542538 14 C 3.050990 5.430213 7.080514 10.145192 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739072 12.953579 2.585484 17 C 5.533397 3.768996 4.793829 12.268261 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259847 3.879737 20 C 6.870976 4.801306 5.348180 13.630010 3.857804 21 C 6.051683 2.209456 1.326262 12.223758 3.629638 22 C 2.320325 6.532470 7.996596 7.796694 4.857185 23 C 7.427016 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662787 4.163408 26 C 3.756077 7.885366 9.661407 4.843463 6.865988 27 C 2.839147 6.478349 8.550156 4.846444 5.619290 28 C 4.892883 8.727878 10.568899 3.518430 7.961455 29 C 4.227273 7.475784 9.559889 3.520947 6.910819 30 C 5.089623 8.551521 10.529236 2.596307 7.988909 31 C 6.487794 9.674372 11.654772 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426978 2.165717 34 H 4.051307 3.318353 3.932517 11.096048 2.198730 35 H 2.827602 5.330975 7.220699 9.365194 2.846585 36 H 4.087762 5.565716 7.049371 11.111075 2.785710 37 H 3.283499 6.432211 8.038001 10.195575 3.518495 38 H 3.791743 1.953776 4.091988 9.705727 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853168 15.093024 4.741138 41 H 7.618100 5.378657 5.937731 14.050921 4.728058 42 H 6.403146 3.239100 2.152896 12.836425 4.033930 43 H 3.363211 7.399814 8.747858 7.766867 5.879751 44 H 7.109314 2.106054 2.153127 11.815286 5.000955 45 H 4.119030 8.312106 9.931712 5.643785 7.164693 46 H 2.457035 5.730436 7.888733 5.664870 4.831863 47 H 5.859346 9.679990 11.443500 3.498818 8.942889 48 H 4.855040 7.596794 9.742382 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717957 8.379649 6.637381 4.749030 27 C 5.235701 5.800061 7.084975 5.411796 4.131517 28 C 7.387084 7.837549 9.481628 7.716451 5.997691 29 C 6.600335 7.063845 8.354741 6.686940 5.520033 30 C 7.569652 7.996584 9.478826 7.745894 6.328445 31 C 8.946677 9.316513 10.778633 9.055797 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514321 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384089 6.907956 8.652037 6.940986 4.881740 46 H 4.579950 5.191962 6.236112 4.654892 3.720346 47 H 8.327716 8.744603 10.467181 8.689966 6.895536 48 H 7.060013 7.484288 8.597895 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573875 5.043306 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956726 4.416601 7.272372 5.641807 5.158813 26 C 9.162219 9.209598 2.517896 10.531434 10.576823 27 C 8.138299 7.622356 2.489575 9.448139 8.999698 28 C 10.356828 10.203580 3.790191 11.719905 11.585259 29 C 9.459658 8.791324 3.771811 10.753243 10.159597 30 C 10.498891 10.024471 4.287608 11.829376 11.404249 31 C 11.845392 11.243218 5.719867 13.162129 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027142 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830875 7.113643 4.420541 5.399415 43 H 7.614367 8.389061 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979138 6.432625 5.630218 45 H 9.289893 9.603791 2.749821 10.659568 10.943627 46 H 7.373698 6.661028 2.676362 8.640319 8.028287 47 H 11.289501 11.234496 4.665269 12.660535 12.614374 48 H 9.794316 8.868645 4.638838 11.035007 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723281 5.706255 7.934608 0.000000 26 C 8.868900 3.039610 11.152163 1.406588 9.066571 27 C 7.936436 3.785972 9.804175 1.406209 7.702194 28 C 9.889232 4.425659 12.257747 2.431607 9.869654 29 C 9.059477 4.970883 11.040483 2.431449 8.628047 30 C 9.982942 5.237014 12.215372 2.813406 9.676543 31 C 11.200039 6.645680 13.488121 4.245679 10.739943 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639152 3.882418 34 H 2.657685 4.647860 5.123995 6.047185 4.151559 35 H 6.444108 4.884759 5.766846 4.929725 6.572526 36 H 6.206068 5.795437 4.357347 6.425140 6.646285 37 H 7.052039 4.632483 5.965934 5.385467 7.644049 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081563 8.537161 2.164755 10.008283 6.384890 41 H 5.827951 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995114 5.199193 8.199052 3.155421 43 H 7.676024 1.079824 9.863067 2.953294 8.538014 44 H 3.141000 8.543575 6.308618 8.499102 1.081058 45 H 9.046956 2.742926 11.397140 2.166785 9.472259 46 H 7.318724 4.048894 8.898936 2.148982 6.977391 47 H 10.750845 5.085911 13.248460 3.414307 10.791186 48 H 9.363710 5.911746 11.191083 3.414182 8.700768 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537014 8.417767 33 H 5.737446 4.919922 6.828964 6.155806 7.016892 34 H 7.088864 6.485720 8.300275 7.790067 8.618190 35 H 6.265278 4.727599 7.209814 5.916487 7.067705 36 H 7.719058 6.400110 8.782355 7.643940 8.757383 37 H 6.542033 5.591763 7.647037 6.848301 7.788461 38 H 6.968465 5.261098 7.813461 6.331188 7.543008 39 H 8.871365 7.075466 9.757754 8.151960 9.444715 40 H 11.180751 10.266059 12.418306 11.598643 12.618270 41 H 11.281332 9.550892 12.218188 10.634133 11.930884 42 H 9.191282 8.490170 10.293099 9.670350 10.518882 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628195 8.115863 10.317727 8.917067 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103284 2.482567 4.865171 4.903082 1.774250 38 H 8.706554 4.050764 2.605250 3.473452 3.495094 39 H 10.594619 4.317732 4.553258 4.597393 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480032 41 H 13.078833 5.804860 6.626886 6.134028 5.586658 42 H 11.782952 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723458 5.438742 5.937392 44 H 10.961301 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949217 7.117106 6.727758 46 H 4.607560 5.584858 4.428628 5.976750 3.873342 47 H 2.679847 8.980374 7.719570 9.141891 8.228058 48 H 2.681615 8.062938 6.639367 8.306981 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711030 43 H 6.827229 5.587349 6.720144 8.402113 9.377414 44 H 7.336353 8.394761 3.707971 4.753272 7.210396 45 H 8.027526 6.749956 7.501748 9.376932 11.219749 46 H 5.571629 4.981971 4.346248 6.057612 9.511347 47 H 9.767194 8.559505 8.845134 10.815272 13.320745 48 H 7.890362 7.263289 6.407489 8.122907 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916974 4.170808 9.359748 0.000000 45 H 11.718429 9.246641 2.269485 10.116191 0.000000 46 H 8.533421 7.937044 4.799438 7.367524 4.300682 47 H 13.268790 11.107420 4.719932 11.245490 2.456074 48 H 10.577498 10.065114 6.354234 8.869370 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061806254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000001101 -0.000000784 2 9 0.000000178 -0.000001111 -0.000000315 3 9 0.000000006 -0.000000007 -0.000000107 4 8 -0.000000085 0.000000507 0.000000217 5 7 -0.000000178 -0.000000431 0.000001124 6 7 0.000000037 0.000000020 -0.000000517 7 7 -0.000000296 0.000000007 0.000001334 8 7 -0.000000316 -0.000000676 0.000002014 9 7 -0.000000223 0.000001500 0.000000091 10 6 -0.000000023 -0.000000083 0.000000017 11 6 0.000000160 -0.000000225 -0.000000642 12 6 -0.000000026 -0.000000589 0.000000492 13 6 0.000000006 -0.000000059 0.000000031 14 6 0.000000163 0.000000377 -0.000001052 15 6 0.000000224 -0.000000327 -0.000000649 16 6 0.000000123 -0.000000577 -0.000000121 17 6 -0.000000061 0.000000481 0.000000096 18 6 0.000000094 -0.000000265 -0.000000616 19 6 0.000000095 -0.000000569 -0.000000208 20 6 -0.000000084 0.000000508 0.000000057 21 6 -0.000000224 -0.000000928 0.000001434 22 6 0.000000220 -0.000000856 -0.000000640 23 6 0.000000026 -0.000000025 -0.000000038 24 6 0.000000147 0.000000104 -0.000000349 25 6 -0.000000299 -0.000000061 0.000001840 26 6 0.000000137 -0.000000108 -0.000000496 27 6 -0.000000089 0.000000728 -0.000000216 28 6 0.000000009 0.000000229 -0.000000381 29 6 -0.000000065 0.000001117 -0.000000115 30 6 -0.000000041 0.000000831 -0.000000113 31 6 -0.000000072 0.000001237 -0.000000074 32 1 0.000000211 -0.000000604 -0.000000799 33 1 -0.000000033 -0.000000546 0.000000520 34 1 0.000000060 -0.000001039 0.000000324 35 1 0.000000097 0.000000751 -0.000000920 36 1 0.000000163 0.000000458 -0.000001095 37 1 0.000000277 0.000000243 -0.000001526 38 1 -0.000000185 0.000000526 0.000000654 39 1 -0.000000145 0.000000890 0.000000191 40 1 0.000000174 -0.000000981 -0.000000303 41 1 -0.000000135 0.000000933 0.000000149 42 1 -0.000000083 -0.000001340 0.000001242 43 1 0.000000291 -0.000001164 -0.000000757 44 1 -0.000000478 0.000000288 0.000002230 45 1 0.000000186 -0.000000585 -0.000000690 46 1 -0.000000102 0.000000914 -0.000000158 47 1 0.000000076 0.000000050 -0.000000444 48 1 -0.000000197 0.000001560 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000019 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -8.37D-11 DEPred=-4.03D-12 R= 2.08D+01 Trust test= 2.08D+01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00242 0.00308 0.00479 0.00604 Eigenvalues --- 0.00690 0.00957 0.01232 0.01395 0.01460 Eigenvalues --- 0.01749 0.01837 0.01914 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02180 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02382 Eigenvalues --- 0.02445 0.02543 0.02840 0.03003 0.03805 Eigenvalues --- 0.04749 0.04880 0.05187 0.05525 0.05603 Eigenvalues --- 0.05614 0.05822 0.05940 0.06428 0.07130 Eigenvalues --- 0.07917 0.08127 0.08256 0.09416 0.12403 Eigenvalues --- 0.14358 0.15133 0.15273 0.15980 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16019 0.16088 0.16115 0.16310 0.17304 Eigenvalues --- 0.18085 0.18698 0.20006 0.20836 0.21955 Eigenvalues --- 0.22400 0.22689 0.22998 0.23937 0.24064 Eigenvalues --- 0.24210 0.24405 0.24764 0.24965 0.25009 Eigenvalues --- 0.25226 0.25592 0.25768 0.26035 0.26473 Eigenvalues --- 0.27011 0.27523 0.28211 0.29087 0.30769 Eigenvalues --- 0.31582 0.31828 0.33000 0.34258 0.34429 Eigenvalues --- 0.34538 0.34659 0.34701 0.34838 0.35161 Eigenvalues --- 0.35238 0.35435 0.35464 0.35522 0.35545 Eigenvalues --- 0.35632 0.35706 0.35754 0.35965 0.36122 Eigenvalues --- 0.36129 0.40732 0.41042 0.41253 0.41922 Eigenvalues --- 0.42369 0.42922 0.43918 0.44298 0.45367 Eigenvalues --- 0.45598 0.46158 0.46573 0.46892 0.47145 Eigenvalues --- 0.47254 0.47997 0.48906 0.49365 0.50814 Eigenvalues --- 0.51517 0.53120 0.53530 0.54784 0.59467 Eigenvalues --- 0.62423 0.63620 1.25481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.83009420D-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= 1.02501059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 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-0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.450455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798308 2.573602 2 9 0 -3.572329 -1.095904 1.759671 3 9 0 -7.055158 -1.116417 -1.391835 4 8 0 -0.881662 0.251766 -1.296562 5 7 0 -2.100867 2.061817 0.695095 6 7 0 1.546230 -1.029831 0.246300 7 7 0 -1.783327 2.763935 -0.428293 8 7 0 -3.431131 3.812776 0.715470 9 7 0 8.647342 1.037872 -1.643445 10 6 0 -1.568006 -0.225718 -0.156627 11 6 0 -0.895567 -1.586820 0.253547 12 6 0 -1.421192 0.808187 0.996140 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814544 -2.554460 -0.941462 15 6 0 0.474558 -1.415529 0.869733 16 6 0 -3.985491 -0.887741 0.477580 17 6 0 -3.549149 -0.280416 -1.777048 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888644 -0.493090 -2.102013 21 6 0 -3.084934 2.704287 1.356072 22 6 0 2.416299 -1.385617 2.367692 23 6 0 -5.756776 -0.905732 -1.099522 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611860 3.799153 -0.368155 26 6 0 5.139258 -0.614041 1.258908 27 6 0 4.010805 -0.107261 -0.819302 28 6 0 6.345908 -0.201193 0.711860 29 6 0 5.213343 0.307460 -1.376598 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636226 0.691120 -1.182599 32 1 0 -1.540983 -2.026093 1.019284 33 1 0 -0.359508 1.019340 1.139402 34 1 0 -1.841211 0.425662 1.925554 35 1 0 -0.158877 -2.148442 -1.712434 36 1 0 -1.805013 -2.721181 -1.371811 37 1 0 -0.415313 -3.518359 -0.614468 38 1 0 -1.052803 1.212437 -1.364471 39 1 0 -2.850137 0.033509 -2.542592 40 1 0 -6.007877 -1.435810 0.984256 41 1 0 -5.258273 -0.344642 -3.109984 42 1 0 -3.504674 2.338149 2.282323 43 1 0 3.104593 -1.445408 3.197570 44 1 0 -2.617173 4.566069 -1.130060 45 1 0 5.127258 -0.977162 2.280960 46 1 0 3.098131 -0.075122 -1.402086 47 1 0 7.255176 -0.238669 1.301726 48 1 0 5.246829 0.666036 -2.399648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155355 3.642763 6.245114 2.954563 0.000000 6 N 2.575860 5.338006 8.756418 3.149218 4.802189 7 N 6.021773 4.783939 6.616475 2.806757 1.362279 8 N 7.242197 5.020501 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851586 9.567665 11.047227 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743287 2.972529 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922589 4.126607 6.419974 2.829400 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269534 10.021436 4.438878 5.672150 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040742 3.852518 6.157227 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194644 5.923442 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645592 11.182515 5.224100 6.603767 25 C 7.163256 5.423258 6.704748 4.054563 2.099989 26 C 4.729097 8.739262 12.489299 6.597842 7.739347 27 C 4.998041 8.070467 11.126622 4.928784 6.659641 28 C 6.106560 10.013483 13.596019 7.515098 8.744683 29 C 6.318788 9.433644 12.350860 6.095785 7.801752 30 C 6.798240 10.333820 13.540944 7.306321 8.779789 31 C 8.226542 11.725277 14.803639 8.529973 10.010771 32 H 2.780860 2.353677 6.086636 3.314587 4.138789 33 H 3.351898 3.896307 7.469962 2.606863 2.077617 34 H 3.478415 2.310725 6.369327 3.366453 2.063602 35 H 4.396069 4.981466 6.980440 2.540938 5.224347 36 H 4.792160 3.946025 5.489963 3.113945 5.218879 37 H 3.806424 4.633744 7.103603 3.859608 5.974480 38 H 5.276014 4.629980 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893334 40 H 6.955274 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603165 4.774822 5.498990 42 H 5.943783 3.474257 6.167609 4.903224 2.136897 43 H 2.457794 6.838932 11.153089 6.242423 6.757204 44 H 8.098453 6.428126 7.214907 4.653271 3.141503 45 H 4.459626 8.716000 12.724782 7.100426 7.999759 46 H 4.926662 7.452097 10.206551 3.994590 5.999521 47 H 6.805867 10.871036 14.588055 8.555686 9.653795 48 H 7.141062 9.908679 12.471235 6.240739 8.094089 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642122 12.615629 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411319 1.555437 13 C 4.693645 3.474145 4.460141 11.857892 1.542538 14 C 3.050988 5.430213 7.080512 10.145192 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359457 4.739068 12.953579 2.585483 17 C 5.533394 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012517 7.770602 6.883894 4.468701 19 C 6.874406 5.290694 5.302365 14.259846 3.879736 20 C 6.870973 4.801306 5.348181 13.630006 3.857804 21 C 6.051687 2.209457 1.326262 12.223762 3.629637 22 C 2.320325 6.532471 7.996598 7.796693 4.857184 23 C 7.427014 5.450257 5.564813 14.544830 4.347098 24 C 2.462242 6.700530 8.589662 5.409710 5.570159 25 C 6.402059 1.327313 1.358541 11.662790 4.163408 26 C 3.756075 7.885401 9.661449 4.843462 6.865997 27 C 2.839149 6.478319 8.550124 4.846444 5.619279 28 C 4.892882 8.727909 10.568938 3.518430 7.961464 29 C 4.227275 7.475757 9.559860 3.520947 6.910810 30 C 5.089623 8.551525 10.529241 2.596307 7.988909 31 C 6.487794 9.674375 11.654776 1.164033 9.306509 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426980 2.165716 34 H 4.051310 3.318353 3.932517 11.096049 2.198731 35 H 2.827600 5.330976 7.220699 9.365194 2.846585 36 H 4.087760 5.565716 7.049369 11.111076 2.785710 37 H 3.283496 6.432211 8.038000 10.195575 3.518494 38 H 3.791744 1.953776 4.091988 9.705726 1.947463 39 H 5.313817 3.614356 5.023483 11.576236 2.721008 40 H 7.600917 6.122089 5.853164 15.093024 4.741138 41 H 7.618096 5.378659 5.937734 14.050916 4.728058 42 H 6.403149 3.239100 2.152896 12.836428 4.033929 43 H 3.363212 7.399811 8.747857 7.766864 5.879750 44 H 7.109317 2.106054 2.153128 11.815289 5.000955 45 H 4.119026 8.312163 9.931782 5.643786 7.164709 46 H 2.457039 5.730371 7.888667 5.664870 4.831841 47 H 5.859345 9.680037 11.443559 3.498817 8.942902 48 H 4.855043 7.596744 9.742327 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508256 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874754 5.847799 20 C 4.763357 4.828571 2.447246 4.711096 6.200492 21 C 4.941911 2.548094 3.665134 6.171528 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554950 24 C 4.958615 5.569068 7.078228 5.360963 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194850 6.717982 8.379655 6.637364 4.749028 27 C 5.235703 5.800040 7.084966 5.411811 4.131519 28 C 7.387082 7.837570 9.481634 7.716438 5.997690 29 C 6.600337 7.063828 8.354733 6.686953 5.520034 30 C 7.569652 7.996586 9.478825 7.745893 6.328445 31 C 8.946677 9.316514 10.778632 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894179 2.133264 3.661262 4.979685 40 H 5.166474 5.106206 3.433351 5.650706 6.483478 41 H 5.647083 5.736938 3.432412 5.415950 7.060474 42 H 5.131155 2.887204 3.962614 6.447264 5.649761 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907998 8.652049 6.940957 4.881736 46 H 4.579954 5.191918 6.236094 4.654924 3.720348 47 H 8.327713 8.744635 10.467191 8.689946 6.895535 48 H 7.060017 7.484256 8.597882 7.016990 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805971 4.352056 6.840915 4.573872 5.043307 22 C 6.693528 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299760 9.217415 25 C 4.956723 4.416602 7.272377 5.641805 5.158814 26 C 9.162228 9.209601 2.517896 10.531440 10.576825 27 C 8.138292 7.622346 2.489575 9.448132 8.999689 28 C 10.356835 10.203582 3.790191 11.719910 11.585260 29 C 9.459652 8.791315 3.771811 10.753237 10.159589 30 C 10.498891 10.024468 4.287608 11.829375 11.404246 31 C 11.845392 11.243215 5.719866 13.162128 12.614280 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150026 4.513187 3.632500 5.486136 5.771246 34 H 2.901653 4.138220 4.797320 4.180592 5.133445 35 H 4.585684 3.871388 4.122717 5.609730 5.026197 36 H 3.396503 3.027139 5.370721 4.181595 3.873806 37 H 4.567154 4.653687 4.315410 5.530938 5.601405 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727553 4.830875 7.113648 4.420539 5.399416 43 H 7.614369 8.389059 2.218597 8.953260 9.637651 44 H 5.848148 4.977508 7.979142 6.432622 5.630219 45 H 9.289906 9.603798 2.749820 10.659578 10.943632 46 H 7.373682 6.661012 2.676362 8.640306 8.028274 47 H 11.289512 11.234502 4.665268 12.660544 12.614378 48 H 9.794304 8.868632 4.638838 11.034996 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808637 2.546142 9.845982 0.000000 25 C 2.096542 7.723282 5.706255 7.934615 0.000000 26 C 8.868938 3.039611 11.152167 1.406588 9.066611 27 C 7.936407 3.785970 9.804168 1.406209 7.702161 28 C 9.889267 4.425659 12.257750 2.431607 9.869691 29 C 9.059452 4.970881 11.040476 2.431449 8.628017 30 C 9.982947 5.237012 12.215370 2.813405 9.676547 31 C 11.200044 6.645678 13.488119 4.245679 10.739947 32 H 4.987355 4.229479 4.849481 5.704779 6.083195 33 H 3.211532 3.872677 6.152169 4.639157 3.882419 34 H 2.657685 4.647861 5.123997 6.047189 4.151559 35 H 6.444107 4.884758 5.766841 4.929722 6.572526 36 H 6.206066 5.795437 4.357342 6.425138 6.646284 37 H 7.052037 4.632482 5.965931 5.385462 7.644048 38 H 3.708980 5.719580 5.165675 5.633065 3.180315 39 H 4.731571 7.338948 3.378339 7.478492 4.354885 40 H 5.081560 8.537164 2.164755 10.008284 6.384888 41 H 5.827953 9.486181 2.145993 9.897098 5.629580 42 H 1.080824 6.995117 5.199193 8.199059 3.155421 43 H 7.676022 1.079824 9.863068 2.953293 8.538011 44 H 3.141001 8.543575 6.308617 8.499108 1.081058 45 H 9.047021 2.742928 11.397147 2.166785 9.472325 46 H 7.318664 4.048891 8.898924 2.148982 6.977322 47 H 10.750898 5.085911 13.248466 3.414307 10.791242 48 H 9.363663 5.911743 11.191073 3.414182 8.700711 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737477 4.919897 6.828989 6.155786 7.016895 34 H 7.088888 6.485702 8.300296 7.790052 8.618193 35 H 6.265261 4.727616 7.209800 5.916501 7.067704 36 H 7.719042 6.400124 8.782342 7.643952 8.757382 37 H 6.542007 5.591785 7.647015 6.848320 7.788459 38 H 6.968483 5.261077 7.813477 6.331170 7.543008 39 H 8.871367 7.075455 9.757755 8.151951 9.444711 40 H 11.180758 10.266053 12.418312 11.598637 12.618270 41 H 11.281331 9.550884 12.218187 10.634124 11.930879 42 H 9.191320 8.490143 10.293132 9.670327 10.518887 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628236 8.115828 10.317765 8.917035 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977620 2.631077 1.779306 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103283 2.482567 4.865171 4.903081 1.774249 38 H 8.706554 4.050764 2.605249 3.473452 3.495095 39 H 10.594615 4.317732 4.553259 4.597395 3.562717 40 H 13.977863 4.505864 6.160836 4.659638 6.480029 41 H 13.078828 5.804859 6.626887 6.134031 5.586652 42 H 11.782956 4.949542 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723456 5.438740 5.937393 44 H 10.961304 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949267 7.117147 6.727728 46 H 4.607560 5.584864 4.428575 5.976711 3.873380 47 H 2.679847 8.980371 7.719608 9.141922 8.228036 48 H 2.681615 8.062943 6.639331 8.306953 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986712 6.178164 6.089540 4.956700 0.000000 41 H 4.538082 6.305105 4.812202 2.502809 4.302947 42 H 6.468259 7.227326 4.536299 5.386983 4.711027 43 H 6.827230 5.587351 6.720141 8.402110 9.377418 44 H 7.336353 8.394760 3.707971 4.753275 7.210392 45 H 8.027498 6.749909 7.501778 9.376937 11.219761 46 H 5.571658 4.982019 4.346203 6.057595 9.511335 47 H 9.767174 8.559472 8.845158 10.815277 13.320755 48 H 7.890384 7.263324 6.407457 8.122893 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670423 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718431 9.246705 2.269494 10.116258 0.000000 46 H 8.533408 7.936989 4.799433 7.367452 4.300682 47 H 13.268791 11.107472 4.719934 11.245548 2.456075 48 H 10.577487 10.065070 6.354229 8.869309 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063471768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2801 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2467 956. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001115 -0.000000767 2 9 0.000000177 -0.000001131 -0.000000146 3 9 0.000000003 0.000000000 -0.000000107 4 8 -0.000000113 0.000000445 0.000000156 5 7 -0.000000255 -0.000000613 0.000001201 6 7 0.000000141 -0.000000053 -0.000000350 7 7 -0.000000129 0.000000150 0.000001206 8 7 -0.000000190 -0.000000775 0.000001821 9 7 -0.000000253 0.000001493 0.000000089 10 6 0.000000043 -0.000000117 0.000000038 11 6 0.000000147 -0.000000180 -0.000000665 12 6 0.000000008 -0.000000659 0.000000382 13 6 0.000000050 -0.000000034 -0.000000102 14 6 0.000000184 0.000000322 -0.000001096 15 6 0.000000183 -0.000000299 -0.000000731 16 6 0.000000093 -0.000000574 -0.000000158 17 6 -0.000000155 0.000000505 0.000000029 18 6 0.000000224 -0.000000162 -0.000000481 19 6 -0.000000052 -0.000000578 -0.000000270 20 6 -0.000000081 0.000000500 0.000000113 21 6 -0.000000215 -0.000000601 0.000001357 22 6 0.000000273 -0.000000869 -0.000000830 23 6 0.000000142 -0.000000003 -0.000000060 24 6 -0.000000039 0.000000144 -0.000000540 25 6 -0.000000561 -0.000000051 0.000002120 26 6 -0.000000084 -0.000000139 -0.000000509 27 6 -0.000000027 0.000000679 -0.000000100 28 6 0.000000028 0.000000199 -0.000000200 29 6 -0.000000326 0.000001016 -0.000000081 30 6 -0.000000173 0.000000871 -0.000000279 31 6 0.000000227 0.000001322 -0.000000172 32 1 0.000000244 -0.000000625 -0.000000749 33 1 -0.000000001 -0.000000520 0.000000529 34 1 -0.000000001 -0.000001049 0.000000381 35 1 0.000000087 0.000000766 -0.000000903 36 1 0.000000156 0.000000449 -0.000001104 37 1 0.000000272 0.000000225 -0.000001531 38 1 -0.000000181 0.000000569 0.000000646 39 1 -0.000000115 0.000000896 0.000000228 40 1 0.000000193 -0.000000988 -0.000000275 41 1 -0.000000126 0.000000930 0.000000186 42 1 -0.000000116 -0.000001355 0.000001320 43 1 0.000000291 -0.000001173 -0.000000792 44 1 -0.000000461 0.000000228 0.000002266 45 1 0.000000220 -0.000000565 -0.000000600 46 1 -0.000000007 0.000000895 -0.000000138 47 1 0.000000175 0.000000077 -0.000000382 48 1 -0.000000159 0.000001546 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000055 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 6.09D-11 DEPred=-6.45D-12 R=-9.45D+00 Trust test=-9.45D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00318 0.00483 0.00580 Eigenvalues --- 0.00701 0.00956 0.01227 0.01394 0.01460 Eigenvalues --- 0.01748 0.01824 0.01912 0.01998 0.02018 Eigenvalues --- 0.02082 0.02089 0.02111 0.02127 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02181 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02378 Eigenvalues --- 0.02445 0.02548 0.02838 0.02992 0.03805 Eigenvalues --- 0.04751 0.04879 0.05190 0.05525 0.05604 Eigenvalues --- 0.05613 0.05813 0.05925 0.06429 0.07118 Eigenvalues --- 0.07906 0.08130 0.08266 0.09409 0.12379 Eigenvalues --- 0.14348 0.15046 0.15270 0.15982 0.15988 Eigenvalues --- 0.16001 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16017 0.16086 0.16116 0.16299 0.17311 Eigenvalues --- 0.18108 0.18669 0.19816 0.20717 0.21956 Eigenvalues --- 0.22400 0.22684 0.22988 0.23935 0.24063 Eigenvalues --- 0.24208 0.24414 0.24772 0.24954 0.25009 Eigenvalues --- 0.25222 0.25567 0.25763 0.26018 0.26474 Eigenvalues --- 0.27028 0.27500 0.28199 0.29090 0.30769 Eigenvalues --- 0.31614 0.31828 0.32915 0.34221 0.34428 Eigenvalues --- 0.34539 0.34657 0.34699 0.34830 0.35170 Eigenvalues --- 0.35259 0.35434 0.35487 0.35521 0.35558 Eigenvalues --- 0.35630 0.35698 0.35755 0.35978 0.36107 Eigenvalues --- 0.36123 0.40761 0.41049 0.41380 0.41894 Eigenvalues --- 0.42384 0.42903 0.43939 0.44276 0.45316 Eigenvalues --- 0.45607 0.46130 0.46449 0.46905 0.47154 Eigenvalues --- 0.47196 0.48022 0.48928 0.49378 0.50913 Eigenvalues --- 0.51519 0.53150 0.53532 0.54755 0.59351 Eigenvalues --- 0.62325 0.63577 1.25455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.34482420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34712 0.65288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 -0.00000 0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 -0.00000 0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 -0.00000 0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 -0.00000 0.00000 -0.00000 2.65512 R50 2.04957 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.375115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798319 2.573595 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055161 -1.116408 -1.391832 4 8 0 -0.881664 0.251767 -1.296564 5 7 0 -2.100865 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783325 2.763935 -0.428287 8 7 0 -3.431126 3.812776 0.715481 9 7 0 8.647343 1.037872 -1.643444 10 6 0 -1.568006 -0.225719 -0.156629 11 6 0 -0.895568 -1.586822 0.253541 12 6 0 -1.421191 0.808183 0.996141 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814544 -2.554459 -0.941471 15 6 0 0.474558 -1.415534 0.869727 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549152 -0.280409 -1.777047 18 6 0 2.658456 -1.001098 1.070193 19 6 0 -5.327561 -1.112583 0.206103 20 6 0 -4.888648 -0.493081 -2.102011 21 6 0 -3.084930 2.704284 1.356080 22 6 0 2.416299 -1.385626 2.367687 23 6 0 -5.756778 -0.905726 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611856 3.799154 -0.368145 26 6 0 5.139250 -0.614004 1.258920 27 6 0 4.010811 -0.107295 -0.819314 28 6 0 6.345900 -0.201156 0.711873 29 6 0 5.213350 0.307425 -1.376610 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636227 0.691120 -1.182598 32 1 0 -1.540982 -2.026098 1.019277 33 1 0 -0.359507 1.019335 1.139403 34 1 0 -1.841210 0.425656 1.925554 35 1 0 -0.158878 -2.148438 -1.712442 36 1 0 -1.805013 -2.721178 -1.371821 37 1 0 -0.415313 -3.518359 -0.614481 38 1 0 -1.052803 1.212439 -1.364469 39 1 0 -2.850141 0.033518 -2.542590 40 1 0 -6.007877 -1.435812 0.984256 41 1 0 -5.258278 -0.344629 -3.109981 42 1 0 -3.504670 2.338145 2.282330 43 1 0 3.104592 -1.445423 3.197565 44 1 0 -2.617169 4.566073 -1.130047 45 1 0 5.127245 -0.977094 2.280984 46 1 0 3.098143 -0.075183 -1.402108 47 1 0 7.255163 -0.238604 1.301750 48 1 0 5.246842 0.665974 -2.399670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155356 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802187 7 N 6.021774 4.783941 6.616475 2.806757 1.362279 8 N 7.242197 5.020505 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851589 9.567668 11.047227 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603763 25 C 7.163257 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739255 12.489297 6.597838 7.739325 27 C 4.998042 8.070472 11.126627 4.928794 6.659660 28 C 6.106560 10.013477 13.596018 7.515095 8.744665 29 C 6.318789 9.433648 12.350866 6.095793 7.801769 30 C 6.798241 10.333819 13.540946 7.306323 8.779787 31 C 8.226543 11.725277 14.803642 8.529976 10.010770 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351899 3.896307 7.469962 2.606864 2.077617 34 H 3.478416 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980444 2.540937 5.224346 36 H 4.792159 3.946026 5.489967 3.113943 5.218880 37 H 3.806424 4.633744 7.103606 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242426 6.757205 44 H 8.098454 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715988 12.724778 7.100418 7.999722 46 H 4.926663 7.452107 10.206559 3.994609 5.999560 47 H 6.805867 10.871027 14.588053 8.555679 9.653766 48 H 7.141062 9.908687 12.471242 6.240753 8.094119 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642121 12.615627 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430213 7.080513 10.145192 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533397 3.768997 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259847 3.879737 20 C 6.870976 4.801306 5.348180 13.630009 3.857804 21 C 6.051685 2.209457 1.326262 12.223761 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857184 23 C 7.427015 5.450257 5.564813 14.544832 4.347098 24 C 2.462242 6.700527 8.589657 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662789 4.163408 26 C 3.756076 7.885378 9.661421 4.843463 6.865991 27 C 2.839148 6.478339 8.550146 4.846445 5.619287 28 C 4.892882 8.727888 10.568913 3.518430 7.961458 29 C 4.227274 7.475775 9.559879 3.520947 6.910817 30 C 5.089623 8.551523 10.529238 2.596307 7.988910 31 C 6.487795 9.674374 11.654774 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426979 2.165717 34 H 4.051309 3.318353 3.932517 11.096049 2.198730 35 H 2.827601 5.330975 7.220699 9.365194 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283498 6.432211 8.038001 10.195575 3.518495 38 H 3.791744 1.953776 4.091988 9.705727 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853166 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050920 4.728058 42 H 6.403147 3.239100 2.152896 12.836427 4.033930 43 H 3.363211 7.399812 8.747857 7.766866 5.879750 44 H 7.109315 2.106054 2.153127 11.815288 5.000955 45 H 4.119029 8.312125 9.931736 5.643786 7.164699 46 H 2.457036 5.730415 7.888711 5.664870 4.831856 47 H 5.859346 9.680007 11.443521 3.498818 8.942894 48 H 4.855041 7.596778 9.742364 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717965 8.379651 6.637375 4.749029 27 C 5.235702 5.800054 7.084973 5.411801 4.131518 28 C 7.387083 7.837556 9.481631 7.716447 5.997691 29 C 6.600336 7.063840 8.354739 6.686945 5.520033 30 C 7.569652 7.996585 9.478826 7.745894 6.328445 31 C 8.946677 9.316514 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384086 6.907970 8.652041 6.940976 4.881739 46 H 4.579951 5.191947 6.236106 4.654903 3.720347 47 H 8.327715 8.744614 10.467185 8.689959 6.895536 48 H 7.060015 7.484278 8.597891 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162222 9.209599 2.517896 10.531436 10.576824 27 C 8.138297 7.622353 2.489575 9.448137 8.999695 28 C 10.356830 10.203581 3.790191 11.719907 11.585259 29 C 9.459657 8.791322 3.771811 10.753242 10.159595 30 C 10.498891 10.024471 4.287608 11.829376 11.404249 31 C 11.845392 11.243218 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567155 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979139 6.432624 5.630218 45 H 9.289897 9.603794 2.749820 10.659571 10.943629 46 H 7.373693 6.661024 2.676362 8.640315 8.028283 47 H 11.289505 11.234499 4.665269 12.660538 12.614376 48 H 9.794312 8.868642 4.638838 11.035004 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723281 5.706255 7.934611 0.000000 26 C 8.868913 3.039610 11.152165 1.406588 9.066585 27 C 7.936427 3.785971 9.804173 1.406209 7.702183 28 C 9.889244 4.425659 12.257748 2.431607 9.869667 29 C 9.059469 4.970883 11.040481 2.431449 8.628037 30 C 9.982945 5.237013 12.215372 2.813406 9.676545 31 C 11.200042 6.645679 13.488121 4.245679 10.739945 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872676 6.152168 4.639154 3.882418 34 H 2.657685 4.647860 5.123995 6.047186 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572526 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385465 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478495 4.354884 40 H 5.081561 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995114 5.199192 8.199055 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543574 6.308618 8.499104 1.081058 45 H 9.046978 2.742926 11.397143 2.166785 9.472282 46 H 7.318705 4.048893 8.898933 2.148982 6.977368 47 H 10.750864 5.085911 13.248463 3.414307 10.791205 48 H 9.363695 5.911745 11.191081 3.414182 8.700750 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737457 4.919914 6.828973 6.155800 7.016894 34 H 7.088872 6.485714 8.300282 7.790063 8.618192 35 H 6.265272 4.727605 7.209809 5.916491 7.067705 36 H 7.719053 6.400115 8.782351 7.643944 8.757383 37 H 6.542024 5.591770 7.647030 6.848307 7.788461 38 H 6.968471 5.261091 7.813467 6.331182 7.543008 39 H 8.871366 7.075463 9.757755 8.151958 9.444715 40 H 11.180753 10.266058 12.418308 11.598642 12.618270 41 H 11.281332 9.550890 12.218188 10.634131 11.930883 42 H 9.191295 8.490161 10.293111 9.670343 10.518885 43 H 2.930773 4.329796 4.270005 5.333142 5.316473 44 H 9.628209 8.115852 10.317740 8.917057 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977620 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103284 2.482567 4.865171 4.903081 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597394 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480032 41 H 13.078832 5.804860 6.626886 6.134029 5.586656 42 H 11.782954 4.949544 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438741 5.937393 44 H 10.961303 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867136 5.949234 7.117120 6.727748 46 H 4.607560 5.584860 4.428611 5.976737 3.873355 47 H 2.679847 8.980372 7.719583 9.141902 8.228050 48 H 2.681615 8.062940 6.639356 8.306972 6.133107 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711028 43 H 6.827230 5.587351 6.720143 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027516 6.749940 7.501758 9.376934 11.219753 46 H 5.571639 4.981987 4.346233 6.057607 9.511343 47 H 9.767187 8.559494 8.845142 10.815274 13.320748 48 H 7.890369 7.263301 6.407479 8.122903 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718430 9.246663 2.269488 10.116214 0.000000 46 H 8.533417 7.937026 4.799436 7.367501 4.300682 47 H 13.268791 11.107438 4.719933 11.245510 2.456075 48 H 10.577495 10.065100 6.354232 8.869351 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062002881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3514 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3406 3191. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000001085 -0.000000841 2 9 0.000000164 -0.000001103 -0.000000339 3 9 -0.000000017 -0.000000010 -0.000000114 4 8 -0.000000108 0.000000532 0.000000210 5 7 -0.000000161 -0.000000423 0.000001011 6 7 0.000000036 0.000000015 -0.000000517 7 7 -0.000000350 -0.000000025 0.000001522 8 7 -0.000000437 -0.000000521 0.000001995 9 7 -0.000000217 0.000001500 0.000000090 10 6 -0.000000031 -0.000000069 0.000000072 11 6 0.000000138 -0.000000190 -0.000000614 12 6 -0.000000050 -0.000000540 0.000000492 13 6 -0.000000027 -0.000000082 0.000000002 14 6 0.000000166 0.000000358 -0.000001061 15 6 0.000000152 -0.000000360 -0.000000618 16 6 0.000000140 -0.000000570 -0.000000151 17 6 -0.000000009 0.000000485 0.000000160 18 6 0.000000130 -0.000000256 -0.000000540 19 6 0.000000140 -0.000000568 -0.000000171 20 6 -0.000000081 0.000000516 0.000000033 21 6 -0.000000049 -0.000001087 0.000001442 22 6 0.000000221 -0.000000870 -0.000000663 23 6 0.000000017 -0.000000031 -0.000000023 24 6 0.000000127 0.000000102 -0.000000329 25 6 -0.000000224 -0.000000128 0.000001759 26 6 0.000000224 -0.000000083 -0.000000531 27 6 -0.000000080 0.000000738 -0.000000257 28 6 -0.000000006 0.000000237 -0.000000400 29 6 -0.000000034 0.000001111 -0.000000106 30 6 -0.000000056 0.000000807 -0.000000046 31 6 -0.000000111 0.000001227 -0.000000065 32 1 0.000000242 -0.000000597 -0.000000810 33 1 -0.000000075 -0.000000557 0.000000519 34 1 0.000000070 -0.000001025 0.000000301 35 1 0.000000098 0.000000753 -0.000000926 36 1 0.000000171 0.000000456 -0.000001095 37 1 0.000000277 0.000000233 -0.000001530 38 1 -0.000000172 0.000000507 0.000000627 39 1 -0.000000146 0.000000891 0.000000194 40 1 0.000000169 -0.000000983 -0.000000305 41 1 -0.000000144 0.000000934 0.000000137 42 1 -0.000000115 -0.000001330 0.000001281 43 1 0.000000290 -0.000001168 -0.000000769 44 1 -0.000000493 0.000000312 0.000002227 45 1 0.000000185 -0.000000583 -0.000000681 46 1 -0.000000106 0.000000918 -0.000000166 47 1 0.000000045 0.000000050 -0.000000467 48 1 -0.000000199 0.000001565 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000027 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -1.96D-11 DEPred=-1.38D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00243 0.00308 0.00477 0.00608 Eigenvalues --- 0.00688 0.00957 0.01232 0.01396 0.01459 Eigenvalues --- 0.01749 0.01837 0.01914 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02181 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02384 Eigenvalues --- 0.02445 0.02545 0.02841 0.03004 0.03805 Eigenvalues --- 0.04746 0.04885 0.05188 0.05525 0.05604 Eigenvalues --- 0.05613 0.05822 0.05958 0.06426 0.07134 Eigenvalues --- 0.07925 0.08126 0.08261 0.09419 0.12407 Eigenvalues --- 0.14342 0.15168 0.15246 0.15980 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16022 0.16088 0.16116 0.16322 0.17307 Eigenvalues --- 0.18086 0.18709 0.19992 0.20830 0.21955 Eigenvalues --- 0.22398 0.22691 0.23004 0.23942 0.24063 Eigenvalues --- 0.24213 0.24400 0.24776 0.24963 0.25009 Eigenvalues --- 0.25223 0.25595 0.25769 0.26039 0.26473 Eigenvalues --- 0.27020 0.27509 0.28214 0.29106 0.30774 Eigenvalues --- 0.31599 0.31834 0.33052 0.34223 0.34430 Eigenvalues --- 0.34538 0.34662 0.34700 0.34840 0.35159 Eigenvalues --- 0.35232 0.35436 0.35470 0.35524 0.35545 Eigenvalues --- 0.35632 0.35706 0.35757 0.35970 0.36123 Eigenvalues --- 0.36141 0.40723 0.41058 0.41311 0.41939 Eigenvalues --- 0.42346 0.42933 0.43862 0.44342 0.45387 Eigenvalues --- 0.45614 0.46163 0.46586 0.46887 0.47146 Eigenvalues --- 0.47267 0.48036 0.48955 0.49319 0.50748 Eigenvalues --- 0.51517 0.53116 0.53542 0.54786 0.59501 Eigenvalues --- 0.62410 0.63650 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.40989219D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70732 0.29268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 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0.00000 -0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 -0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 -0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13129 D105 3.13760 -0.00000 -0.00000 0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 -0.00000 0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 -0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 -0.00000 0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.977712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798317 2.573597 2 9 0 -3.572328 -1.095909 1.759670 3 9 0 -7.055160 -1.116410 -1.391832 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100865 2.061815 0.695098 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783325 2.763935 -0.428289 8 7 0 -3.431126 3.812776 0.715477 9 7 0 8.647343 1.037873 -1.643444 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895568 -1.586822 0.253543 12 6 0 -1.421192 0.808184 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554459 -0.941468 15 6 0 0.474557 -1.415533 0.869728 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549152 -0.280411 -1.777047 18 6 0 2.658456 -1.001097 1.070193 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888647 -0.493083 -2.102011 21 6 0 -3.084931 2.704286 1.356077 22 6 0 2.416299 -1.385624 2.367688 23 6 0 -5.756778 -0.905728 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611856 3.799154 -0.368149 26 6 0 5.139252 -0.614015 1.258917 27 6 0 4.010809 -0.107284 -0.819310 28 6 0 6.345902 -0.201167 0.711870 29 6 0 5.213347 0.307436 -1.376606 30 6 0 6.392706 0.264629 -0.614117 31 6 0 7.636227 0.691121 -1.182598 32 1 0 -1.540982 -2.026097 1.019279 33 1 0 -0.359507 1.019336 1.139402 34 1 0 -1.841210 0.425658 1.925554 35 1 0 -0.158878 -2.148439 -1.712440 36 1 0 -1.805013 -2.721179 -1.371818 37 1 0 -0.415313 -3.518359 -0.614477 38 1 0 -1.052803 1.212438 -1.364470 39 1 0 -2.850140 0.033515 -2.542590 40 1 0 -6.007877 -1.435811 0.984257 41 1 0 -5.258277 -0.344633 -3.109981 42 1 0 -3.504671 2.338147 2.282328 43 1 0 3.104592 -1.445420 3.197566 44 1 0 -2.617169 4.566071 -1.130052 45 1 0 5.127249 -0.977115 2.280977 46 1 0 3.098139 -0.075164 -1.402101 47 1 0 7.255166 -0.238623 1.301743 48 1 0 5.246838 0.665994 -2.399663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155356 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802187 7 N 6.021774 4.783941 6.616475 2.806757 1.362279 8 N 7.242198 5.020505 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851588 9.567667 11.047226 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743288 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269532 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040743 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194646 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603764 25 C 7.163258 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739257 12.489298 6.597839 7.739332 27 C 4.998042 8.070470 11.126626 4.928791 6.659653 28 C 6.106560 10.013478 13.596018 7.515096 8.744669 29 C 6.318789 9.433647 12.350864 6.095791 7.801763 30 C 6.798241 10.333819 13.540946 7.306323 8.779787 31 C 8.226543 11.725277 14.803642 8.529975 10.010769 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351899 3.896307 7.469962 2.606864 2.077617 34 H 3.478417 2.310726 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946026 5.489966 3.113943 5.218880 37 H 3.806424 4.633744 7.103605 3.859607 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943784 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242425 6.757205 44 H 8.098454 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715992 12.724780 7.100421 7.999733 46 H 4.926663 7.452104 10.206556 3.994603 5.999547 47 H 6.805867 10.871029 14.588054 8.555681 9.653774 48 H 7.141062 9.908685 12.471240 6.240748 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642120 12.615626 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411318 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050989 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953579 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051685 2.209457 1.326262 12.223759 3.629637 22 C 2.320325 6.532470 7.996597 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700527 8.589658 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662787 4.163408 26 C 3.756076 7.885384 9.661429 4.843463 6.865993 27 C 2.839148 6.478332 8.550138 4.846445 5.619284 28 C 4.892882 8.727893 10.568919 3.518430 7.961460 29 C 4.227274 7.475768 9.559872 3.520947 6.910814 30 C 5.089623 8.551522 10.529238 2.596307 7.988909 31 C 6.487795 9.674373 11.654773 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426979 2.165717 34 H 4.051309 3.318353 3.932517 11.096049 2.198730 35 H 2.827601 5.330975 7.220699 9.365194 2.846585 36 H 4.087761 5.565716 7.049371 11.111076 2.785710 37 H 3.283497 6.432211 8.038001 10.195576 3.518495 38 H 3.791744 1.953776 4.091988 9.705726 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403148 3.239100 2.152896 12.836426 4.033930 43 H 3.363211 7.399812 8.747857 7.766866 5.879751 44 H 7.109315 2.106054 2.153127 11.815286 5.000955 45 H 4.119028 8.312136 9.931749 5.643786 7.164702 46 H 2.457037 5.730400 7.888696 5.664870 4.831851 47 H 5.859345 9.680015 11.443531 3.498818 8.942896 48 H 4.855041 7.596766 9.742351 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717970 8.379652 6.637372 4.749029 27 C 5.235702 5.800049 7.084971 5.411804 4.131518 28 C 7.387083 7.837560 9.481632 7.716444 5.997691 29 C 6.600336 7.063836 8.354737 6.686948 5.520033 30 C 7.569652 7.996585 9.478826 7.745894 6.328445 31 C 8.946678 9.316514 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907978 8.652043 6.940970 4.881738 46 H 4.579952 5.191938 6.236103 4.654910 3.720347 47 H 8.327714 8.744620 10.467187 8.689955 6.895536 48 H 7.060016 7.484271 8.597888 7.016979 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217416 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162224 9.209600 2.517896 10.531437 10.576825 27 C 8.138295 7.622351 2.489575 9.448135 8.999694 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459655 8.791320 3.771811 10.753240 10.159593 30 C 10.498891 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585686 3.871390 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370722 4.181598 3.873809 37 H 4.567155 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420541 5.399415 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289900 9.603795 2.749820 10.659573 10.943630 46 H 7.373690 6.661020 2.676362 8.640312 8.028281 47 H 11.289507 11.234500 4.665269 12.660540 12.614377 48 H 9.794310 8.868639 4.638838 11.035002 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808633 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934611 0.000000 26 C 8.868920 3.039610 11.152165 1.406588 9.066592 27 C 7.936420 3.785971 9.804172 1.406209 7.702175 28 C 9.889250 4.425659 12.257749 2.431607 9.869673 29 C 9.059462 4.970882 11.040480 2.431449 8.628029 30 C 9.982944 5.237013 12.215372 2.813405 9.676544 31 C 11.200041 6.645679 13.488121 4.245679 10.739944 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639155 3.882418 34 H 2.657685 4.647861 5.123995 6.047187 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385465 7.644048 38 H 3.708980 5.719581 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199193 8.199056 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538012 44 H 3.141000 8.543575 6.308618 8.499104 1.081058 45 H 9.046991 2.742927 11.397144 2.166785 9.472294 46 H 7.318691 4.048892 8.898930 2.148982 6.977352 47 H 10.750873 5.085911 13.248464 3.414307 10.791215 48 H 9.363684 5.911745 11.191078 3.414182 8.700736 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737463 4.919908 6.828977 6.155795 7.016893 34 H 7.088877 6.485710 8.300286 7.790059 8.618192 35 H 6.265269 4.727608 7.209807 5.916495 7.067705 36 H 7.719050 6.400117 8.782349 7.643947 8.757383 37 H 6.542019 5.591775 7.647025 6.848311 7.788461 38 H 6.968474 5.261086 7.813469 6.331178 7.543008 39 H 8.871366 7.075461 9.757755 8.151956 9.444714 40 H 11.180755 10.266056 12.418309 11.598640 12.618270 41 H 11.281332 9.550889 12.218188 10.634129 11.930882 42 H 9.191302 8.490155 10.293116 9.670337 10.518884 43 H 2.930774 4.329796 4.270005 5.333141 5.316472 44 H 9.628216 8.115843 10.317746 8.917048 9.997321 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977620 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103284 2.482567 4.865171 4.903082 1.774250 38 H 8.706554 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562720 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782954 4.949545 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723457 5.438741 5.937393 44 H 10.961301 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949244 7.117128 6.727742 46 H 4.607560 5.584861 4.428599 5.976729 3.873363 47 H 2.679847 8.980372 7.719590 9.141908 8.228046 48 H 2.681615 8.062941 6.639348 8.306966 6.133112 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753273 7.210395 45 H 8.027511 6.749931 7.501764 9.376935 11.219755 46 H 5.571645 4.981997 4.346223 6.057603 9.511341 47 H 9.767183 8.559488 8.845147 10.815275 13.320750 48 H 7.890374 7.263308 6.407472 8.122900 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718431 9.246675 2.269490 10.116227 0.000000 46 H 8.533415 7.937014 4.799435 7.367484 4.300682 47 H 13.268791 11.107447 4.719933 11.245520 2.456075 48 H 10.577493 10.065090 6.354231 8.869336 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062249828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2686. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2430 667. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001099 -0.000000804 2 9 0.000000180 -0.000001116 -0.000000281 3 9 0.000000026 -0.000000003 -0.000000101 4 8 -0.000000094 0.000000500 0.000000197 5 7 -0.000000164 -0.000000499 0.000001079 6 7 0.000000091 0.000000026 -0.000000504 7 7 -0.000000274 0.000000041 0.000001371 8 7 -0.000000310 -0.000000639 0.000001941 9 7 -0.000000153 0.000001523 0.000000057 10 6 0.000000010 -0.000000074 0.000000026 11 6 0.000000144 -0.000000194 -0.000000625 12 6 -0.000000024 -0.000000586 0.000000476 13 6 0.000000012 -0.000000059 -0.000000005 14 6 0.000000171 0.000000345 -0.000001070 15 6 0.000000175 -0.000000351 -0.000000623 16 6 0.000000089 -0.000000578 -0.000000134 17 6 -0.000000075 0.000000484 0.000000088 18 6 0.000000118 -0.000000247 -0.000000553 19 6 0.000000104 -0.000000570 -0.000000197 20 6 -0.000000082 0.000000509 0.000000068 21 6 -0.000000186 -0.000000889 0.000001431 22 6 0.000000230 -0.000000864 -0.000000697 23 6 0.000000016 -0.000000022 -0.000000063 24 6 0.000000088 0.000000117 -0.000000399 25 6 -0.000000362 -0.000000072 0.000001894 26 6 0.000000171 -0.000000093 -0.000000514 27 6 -0.000000023 0.000000740 -0.000000249 28 6 0.000000041 0.000000278 -0.000000474 29 6 -0.000000001 0.000001087 -0.000000041 30 6 -0.000000021 0.000000850 -0.000000155 31 6 -0.000000318 0.000001151 0.000000043 32 1 0.000000225 -0.000000600 -0.000000794 33 1 -0.000000041 -0.000000551 0.000000521 34 1 0.000000050 -0.000001039 0.000000328 35 1 0.000000097 0.000000758 -0.000000920 36 1 0.000000163 0.000000455 -0.000001096 37 1 0.000000274 0.000000237 -0.000001525 38 1 -0.000000190 0.000000524 0.000000651 39 1 -0.000000139 0.000000893 0.000000200 40 1 0.000000173 -0.000000983 -0.000000301 41 1 -0.000000136 0.000000933 0.000000156 42 1 -0.000000101 -0.000001345 0.000001276 43 1 0.000000290 -0.000001172 -0.000000765 44 1 -0.000000474 0.000000270 0.000002244 45 1 0.000000185 -0.000000572 -0.000000654 46 1 -0.000000083 0.000000900 -0.000000152 47 1 0.000000047 0.000000061 -0.000000444 48 1 -0.000000202 0.000001535 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000017 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 4.87D-11 DEPred=-1.98D-12 R=-2.46D+01 Trust test=-2.46D+01 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00319 0.00483 0.00595 Eigenvalues --- 0.00696 0.00955 0.01227 0.01395 0.01460 Eigenvalues --- 0.01749 0.01834 0.01913 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02181 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02254 0.02379 Eigenvalues --- 0.02445 0.02548 0.02842 0.02996 0.03805 Eigenvalues --- 0.04751 0.04881 0.05188 0.05525 0.05603 Eigenvalues --- 0.05613 0.05819 0.05939 0.06430 0.07125 Eigenvalues --- 0.07919 0.08129 0.08253 0.09413 0.12396 Eigenvalues --- 0.14322 0.15123 0.15270 0.15979 0.16001 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16011 Eigenvalues --- 0.16017 0.16086 0.16114 0.16313 0.17306 Eigenvalues --- 0.18100 0.18699 0.19938 0.20753 0.21954 Eigenvalues --- 0.22395 0.22680 0.22991 0.23933 0.24059 Eigenvalues --- 0.24204 0.24408 0.24769 0.24960 0.25009 Eigenvalues --- 0.25227 0.25580 0.25768 0.26033 0.26482 Eigenvalues --- 0.27034 0.27517 0.28199 0.29097 0.30769 Eigenvalues --- 0.31598 0.31831 0.32913 0.34231 0.34429 Eigenvalues --- 0.34539 0.34660 0.34702 0.34834 0.35165 Eigenvalues --- 0.35252 0.35437 0.35461 0.35523 0.35545 Eigenvalues --- 0.35633 0.35708 0.35758 0.35971 0.36117 Eigenvalues --- 0.36123 0.40681 0.41023 0.41264 0.41938 Eigenvalues --- 0.42378 0.42920 0.43939 0.44271 0.45374 Eigenvalues --- 0.45618 0.46163 0.46576 0.46921 0.47143 Eigenvalues --- 0.47267 0.48032 0.48971 0.49382 0.50792 Eigenvalues --- 0.51522 0.53162 0.53527 0.54784 0.59437 Eigenvalues --- 0.62379 0.63577 1.25449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.78312046D-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= 9.86288833D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 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2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -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 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.772916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798325 2.573592 2 9 0 -3.572327 -1.095914 1.759668 3 9 0 -7.055162 -1.116405 -1.391831 4 8 0 -0.881665 0.251769 -1.296564 5 7 0 -2.100864 2.061813 0.695103 6 7 0 1.546230 -1.029832 0.246295 7 7 0 -1.783324 2.763936 -0.428283 8 7 0 -3.431125 3.812775 0.715487 9 7 0 8.647344 1.037870 -1.643444 10 6 0 -1.568006 -0.225719 -0.156630 11 6 0 -0.895568 -1.586823 0.253538 12 6 0 -1.421191 0.808181 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554457 -0.941475 15 6 0 0.474557 -1.415535 0.869724 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549153 -0.280406 -1.777047 18 6 0 2.658455 -1.001099 1.070191 19 6 0 -5.327561 -1.112583 0.206103 20 6 0 -4.888649 -0.493077 -2.102010 21 6 0 -3.084929 2.704283 1.356084 22 6 0 2.416298 -1.385630 2.367685 23 6 0 -5.756779 -0.905724 -1.099519 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611855 3.799155 -0.368139 26 6 0 5.139246 -0.613986 1.258926 27 6 0 4.010815 -0.107312 -0.819320 28 6 0 6.345897 -0.201139 0.711880 29 6 0 5.213353 0.307407 -1.376616 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636228 0.691119 -1.182597 32 1 0 -1.540982 -2.026100 1.019274 33 1 0 -0.359506 1.019333 1.139404 34 1 0 -1.841209 0.425653 1.925554 35 1 0 -0.158878 -2.148436 -1.712446 36 1 0 -1.805014 -2.721176 -1.371826 37 1 0 -0.415314 -3.518358 -0.614487 38 1 0 -1.052803 1.212441 -1.364468 39 1 0 -2.850142 0.033522 -2.542590 40 1 0 -6.007876 -1.435813 0.984256 41 1 0 -5.258280 -0.344623 -3.109979 42 1 0 -3.504668 2.338142 2.282334 43 1 0 3.104592 -1.445430 3.197562 44 1 0 -2.617169 4.566074 -1.130041 45 1 0 5.127238 -0.977061 2.280995 46 1 0 3.098149 -0.075213 -1.402119 47 1 0 7.255156 -0.238572 1.301761 48 1 0 5.246848 0.665943 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155356 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149220 4.802186 7 N 6.021774 4.783942 6.616475 2.806757 1.362279 8 N 7.242198 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862914 15.851590 9.567669 11.047227 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743288 2.972530 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040743 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194647 5.923441 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182517 5.224102 6.603762 25 C 7.163258 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739251 12.489297 6.597836 7.739315 27 C 4.998042 8.070474 11.126629 4.928799 6.659670 28 C 6.106560 10.013473 13.596017 7.515093 8.744656 29 C 6.318789 9.433651 12.350868 6.095798 7.801777 30 C 6.798241 10.333819 13.540947 7.306324 8.779787 31 C 8.226543 11.725276 14.803643 8.529977 10.010770 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351900 3.896307 7.469961 2.606864 2.077617 34 H 3.478416 2.310725 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980445 2.540937 5.224346 36 H 4.792159 3.946027 5.489968 3.113943 5.218880 37 H 3.806424 4.633743 7.103606 3.859607 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943783 3.474262 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242427 6.757206 44 H 8.098454 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715982 12.724777 7.100413 7.999705 46 H 4.926664 7.452112 10.206562 3.994619 5.999580 47 H 6.805867 10.871022 14.588051 8.555676 9.653752 48 H 7.141063 9.908691 12.471246 6.240759 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642122 12.615628 0.000000 10 C 3.241514 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050990 5.430213 7.080513 10.145192 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268262 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870976 4.801305 5.348180 13.630011 3.857804 21 C 6.051684 2.209457 1.326262 12.223760 3.629637 22 C 2.320325 6.532470 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700526 8.589656 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662790 4.163408 26 C 3.756077 7.885368 9.661408 4.843463 6.865988 27 C 2.839147 6.478351 8.550157 4.846444 5.619291 28 C 4.892883 8.727879 10.568901 3.518430 7.961456 29 C 4.227273 7.475785 9.559890 3.520947 6.910820 30 C 5.089623 8.551523 10.529238 2.596307 7.988910 31 C 6.487794 9.674374 11.654774 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173472 9.426979 2.165717 34 H 4.051308 3.318353 3.932517 11.096049 2.198730 35 H 2.827602 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283498 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313821 3.614354 5.023481 11.576241 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618100 5.378657 5.937731 14.050922 4.728058 42 H 6.403146 3.239100 2.152896 12.836426 4.033930 43 H 3.363211 7.399814 8.747858 7.766867 5.879751 44 H 7.109315 2.106054 2.153127 11.815289 5.000955 45 H 4.119030 8.312107 9.931713 5.643785 7.164694 46 H 2.457035 5.730437 7.888734 5.664870 4.831864 47 H 5.859346 9.679992 11.443502 3.498817 8.942889 48 H 4.855040 7.596796 9.742384 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078229 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717957 8.379649 6.637381 4.749030 27 C 5.235701 5.800062 7.084976 5.411796 4.131518 28 C 7.387084 7.837549 9.481629 7.716451 5.997691 29 C 6.600335 7.063846 8.354742 6.686940 5.520033 30 C 7.569652 7.996585 9.478827 7.745894 6.328445 31 C 8.946677 9.316514 10.778633 9.055797 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384088 6.907957 8.652037 6.940986 4.881740 46 H 4.579950 5.191962 6.236112 4.654892 3.720346 47 H 8.327716 8.744604 10.467181 8.689966 6.895536 48 H 7.060014 7.484289 8.597896 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043305 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474391 9.299760 9.217418 25 C 4.956725 4.416601 7.272373 5.641807 5.158813 26 C 9.162220 9.209598 2.517896 10.531434 10.576824 27 C 8.138299 7.622356 2.489575 9.448139 8.999698 28 C 10.356828 10.203580 3.790191 11.719905 11.585259 29 C 9.459659 8.791325 3.771811 10.753244 10.159598 30 C 10.498891 10.024472 4.287608 11.829376 11.404250 31 C 11.845392 11.243219 5.719867 13.162129 12.614284 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027142 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113643 4.420541 5.399415 43 H 7.614367 8.389061 2.218597 8.953257 9.637652 44 H 5.848151 4.977508 7.979138 6.432625 5.630218 45 H 9.289893 9.603791 2.749821 10.659568 10.943627 46 H 7.373698 6.661029 2.676362 8.640319 8.028288 47 H 11.289501 11.234497 4.665269 12.660535 12.614374 48 H 9.794316 8.868646 4.638838 11.035008 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934610 0.000000 26 C 8.868901 3.039610 11.152163 1.406588 9.066573 27 C 7.936437 3.785972 9.804176 1.406209 7.702195 28 C 9.889234 4.425659 12.257747 2.431607 9.869656 29 C 9.059478 4.970883 11.040483 2.431449 8.628048 30 C 9.982944 5.237014 12.215373 2.813405 9.676545 31 C 11.200041 6.645680 13.488122 4.245679 10.739946 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872675 6.152168 4.639153 3.882418 34 H 2.657685 4.647859 5.123995 6.047185 4.151559 35 H 6.444108 4.884759 5.766846 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646284 37 H 7.052039 4.632483 5.965934 5.385466 7.644049 38 H 3.708980 5.719581 5.165676 5.633064 3.180315 39 H 4.731569 7.338950 3.378339 7.478496 4.354883 40 H 5.081562 8.537161 2.164755 10.008283 6.384890 41 H 5.827951 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995113 5.199193 8.199053 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538013 44 H 3.141000 8.543574 6.308618 8.499103 1.081058 45 H 9.046958 2.742926 11.397140 2.166785 9.472261 46 H 7.318725 4.048894 8.898937 2.148982 6.977392 47 H 10.750847 5.085910 13.248461 3.414307 10.791188 48 H 9.363712 5.911746 11.191084 3.414182 8.700770 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737447 4.919922 6.828965 6.155807 7.016893 34 H 7.088865 6.485721 8.300276 7.790068 8.618191 35 H 6.265278 4.727599 7.209814 5.916487 7.067705 36 H 7.719058 6.400110 8.782355 7.643940 8.757383 37 H 6.542033 5.591762 7.647036 6.848300 7.788461 38 H 6.968466 5.261099 7.813462 6.331189 7.543009 39 H 8.871365 7.075466 9.757754 8.151961 9.444716 40 H 11.180751 10.266059 12.418306 11.598643 12.618270 41 H 11.281332 9.550893 12.218188 10.634134 11.930884 42 H 9.191283 8.490171 10.293100 9.670352 10.518884 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628197 8.115864 10.317729 8.917069 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605250 3.473452 3.495094 39 H 10.594620 4.317732 4.553259 4.597393 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480032 41 H 13.078834 5.804860 6.626886 6.134028 5.586658 42 H 11.782954 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438741 5.937392 44 H 10.961304 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949218 7.117106 6.727757 46 H 4.607560 5.584858 4.428629 5.976750 3.873342 47 H 2.679847 8.980373 7.719571 9.141891 8.228057 48 H 2.681615 8.062939 6.639368 8.306982 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711029 43 H 6.827229 5.587350 6.720144 8.402113 9.377414 44 H 7.336353 8.394761 3.707971 4.753272 7.210395 45 H 8.027525 6.749955 7.501749 9.376932 11.219749 46 H 5.571629 4.981971 4.346249 6.057612 9.511347 47 H 9.767194 8.559504 8.845135 10.815273 13.320745 48 H 7.890362 7.263289 6.407490 8.122908 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670422 0.000000 44 H 5.916973 4.170808 9.359748 0.000000 45 H 11.718429 9.246642 2.269486 10.116193 0.000000 46 H 8.533422 7.937045 4.799438 7.367526 4.300682 47 H 13.268790 11.107421 4.719932 11.245492 2.456074 48 H 10.577499 10.065116 6.354234 8.869373 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061821479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3474 487. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000286 -0.000001094 -0.000000794 2 9 0.000000183 -0.000001120 -0.000000254 3 9 0.000000016 -0.000000007 -0.000000101 4 8 -0.000000091 0.000000518 0.000000217 5 7 -0.000000128 -0.000000501 0.000001101 6 7 0.000000110 0.000000025 -0.000000498 7 7 -0.000000304 0.000000012 0.000001371 8 7 -0.000000306 -0.000000637 0.000001951 9 7 -0.000000204 0.000001506 0.000000076 10 6 -0.000000012 -0.000000059 0.000000005 11 6 0.000000166 -0.000000221 -0.000000649 12 6 -0.000000037 -0.000000572 0.000000482 13 6 0.000000008 -0.000000056 -0.000000010 14 6 0.000000168 0.000000373 -0.000001063 15 6 0.000000153 -0.000000350 -0.000000626 16 6 0.000000115 -0.000000567 -0.000000176 17 6 -0.000000080 0.000000478 0.000000096 18 6 0.000000162 -0.000000259 -0.000000554 19 6 0.000000084 -0.000000575 -0.000000189 20 6 -0.000000052 0.000000512 0.000000073 21 6 -0.000000206 -0.000000897 0.000001409 22 6 0.000000241 -0.000000838 -0.000000721 23 6 0.000000017 -0.000000018 -0.000000083 24 6 0.000000044 0.000000125 -0.000000456 25 6 -0.000000346 -0.000000054 0.000001881 26 6 0.000000012 -0.000000142 -0.000000469 27 6 -0.000000057 0.000000708 -0.000000151 28 6 0.000000068 0.000000202 -0.000000272 29 6 -0.000000239 0.000001089 -0.000000132 30 6 -0.000000107 0.000000847 -0.000000188 31 6 0.000000063 0.000001278 -0.000000117 32 1 0.000000214 -0.000000610 -0.000000791 33 1 -0.000000033 -0.000000547 0.000000522 34 1 0.000000057 -0.000001039 0.000000337 35 1 0.000000094 0.000000752 -0.000000917 36 1 0.000000165 0.000000458 -0.000001093 37 1 0.000000277 0.000000240 -0.000001525 38 1 -0.000000183 0.000000503 0.000000647 39 1 -0.000000152 0.000000885 0.000000210 40 1 0.000000166 -0.000000985 -0.000000294 41 1 -0.000000134 0.000000930 0.000000162 42 1 -0.000000099 -0.000001354 0.000001278 43 1 0.000000278 -0.000001164 -0.000000773 44 1 -0.000000475 0.000000277 0.000002237 45 1 0.000000206 -0.000000597 -0.000000671 46 1 -0.000000058 0.000000926 -0.000000136 47 1 0.000000128 0.000000041 -0.000000424 48 1 -0.000000179 0.000001574 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000028 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= -3.55D-11 DEPred=-1.77D-12 R= 2.00D+01 Trust test= 2.00D+01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00101 0.00243 0.00309 0.00478 0.00610 Eigenvalues --- 0.00690 0.00957 0.01230 0.01398 0.01460 Eigenvalues --- 0.01749 0.01836 0.01915 0.01998 0.02018 Eigenvalues --- 0.02082 0.02091 0.02111 0.02127 0.02131 Eigenvalues --- 0.02139 0.02148 0.02162 0.02181 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02383 Eigenvalues --- 0.02445 0.02547 0.02841 0.03010 0.03805 Eigenvalues --- 0.04748 0.04882 0.05187 0.05525 0.05603 Eigenvalues --- 0.05613 0.05824 0.05955 0.06427 0.07132 Eigenvalues --- 0.07923 0.08126 0.08252 0.09418 0.12397 Eigenvalues --- 0.14325 0.15138 0.15282 0.15981 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16016 0.16089 0.16117 0.16310 0.17305 Eigenvalues --- 0.18092 0.18707 0.20046 0.20898 0.21955 Eigenvalues --- 0.22397 0.22688 0.22993 0.23946 0.24062 Eigenvalues --- 0.24209 0.24410 0.24775 0.24963 0.25009 Eigenvalues --- 0.25226 0.25596 0.25766 0.26051 0.26471 Eigenvalues --- 0.27022 0.27516 0.28213 0.29093 0.30776 Eigenvalues --- 0.31598 0.31836 0.33028 0.34276 0.34430 Eigenvalues --- 0.34538 0.34660 0.34702 0.34841 0.35168 Eigenvalues --- 0.35251 0.35436 0.35478 0.35523 0.35549 Eigenvalues --- 0.35631 0.35700 0.35760 0.35972 0.36124 Eigenvalues --- 0.36134 0.40766 0.41030 0.41333 0.41915 Eigenvalues --- 0.42349 0.42919 0.43952 0.44311 0.45364 Eigenvalues --- 0.45616 0.46148 0.46540 0.46905 0.47155 Eigenvalues --- 0.47241 0.48004 0.48985 0.49362 0.50817 Eigenvalues --- 0.51521 0.53128 0.53527 0.54795 0.59476 Eigenvalues --- 0.62390 0.63610 1.25483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.46608607D-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= 1.00894451D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.669565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798297 2.573609 2 9 0 -3.572332 -1.095896 1.759672 3 9 0 -7.055154 -1.116425 -1.391840 4 8 0 -0.881660 0.251764 -1.296561 5 7 0 -2.100868 2.061819 0.695091 6 7 0 1.546230 -1.029831 0.246303 7 7 0 -1.783330 2.763935 -0.428299 8 7 0 -3.431135 3.812777 0.715461 9 7 0 8.647341 1.037872 -1.643447 10 6 0 -1.568005 -0.225717 -0.156626 11 6 0 -0.895567 -1.586818 0.253553 12 6 0 -1.421193 0.808190 0.996139 13 6 0 -3.056804 -0.467988 -0.479437 14 6 0 -0.814544 -2.554462 -0.941452 15 6 0 0.474558 -1.415526 0.869738 16 6 0 -3.985491 -0.887738 0.477580 17 6 0 -3.549146 -0.280422 -1.777050 18 6 0 2.658457 -1.001093 1.070197 19 6 0 -5.327560 -1.112583 0.206101 20 6 0 -4.888640 -0.493099 -2.102016 21 6 0 -3.084937 2.704289 1.356066 22 6 0 2.416300 -1.385608 2.367696 23 6 0 -5.756774 -0.905738 -1.099525 24 6 0 3.951664 -0.572756 0.506309 25 6 0 -2.611864 3.799152 -0.368164 26 6 0 5.139265 -0.614075 1.258896 27 6 0 4.010798 -0.107229 -0.819290 28 6 0 6.345914 -0.201227 0.711848 29 6 0 5.213335 0.307492 -1.376587 30 6 0 6.392705 0.264628 -0.614118 31 6 0 7.636226 0.691120 -1.182600 32 1 0 -1.540983 -2.026088 1.019291 33 1 0 -0.359509 1.019345 1.139400 34 1 0 -1.841211 0.425667 1.925555 35 1 0 -0.158877 -2.148446 -1.712427 36 1 0 -1.805013 -2.721185 -1.371801 37 1 0 -0.415312 -3.518360 -0.614456 38 1 0 -1.052804 1.212435 -1.364474 39 1 0 -2.850133 0.033500 -2.542593 40 1 0 -6.007878 -1.435807 0.984254 41 1 0 -5.258267 -0.344656 -3.109989 42 1 0 -3.504677 2.338153 2.282318 43 1 0 3.104593 -1.445392 3.197575 44 1 0 -2.617178 4.566066 -1.130071 45 1 0 5.127270 -0.977227 2.280938 46 1 0 3.098120 -0.075065 -1.402065 47 1 0 7.255188 -0.238730 1.301704 48 1 0 5.246817 0.666095 -2.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674959 4.289110 6.324006 0.000000 5 N 5.155353 3.642760 6.245115 2.954563 0.000000 6 N 2.575861 5.338008 8.756416 3.149216 4.802191 7 N 6.021772 4.783935 6.616474 2.806757 1.362279 8 N 7.242195 5.020496 6.470800 4.819633 2.199063 9 N 9.388162 12.862916 15.851583 9.567663 11.047228 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392894 2.404876 3.867849 12 C 3.743285 2.972529 6.414679 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922590 4.126607 6.419971 2.829401 5.063887 15 C 1.768499 4.155895 7.867703 3.051562 4.330733 16 C 5.261371 1.363008 3.601369 3.752307 3.506993 17 C 6.304469 3.629592 3.624828 2.762168 3.700687 18 C 2.554216 6.269536 10.021435 4.438876 5.672152 19 C 6.561750 2.344075 2.353298 4.887276 4.552744 20 C 7.443157 4.124157 2.363614 4.154452 4.703519 21 C 6.040740 3.852513 6.157228 4.231517 1.348350 22 C 1.725421 6.026387 10.193871 5.194642 5.923442 23 C 7.528237 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645594 11.182513 5.224097 6.603769 25 C 7.163255 5.423253 6.704747 4.054563 2.099989 26 C 4.729097 8.739270 12.489299 6.597846 7.739367 27 C 4.998040 8.070463 11.126616 4.928773 6.659623 28 C 6.106559 10.013490 13.596019 7.515101 8.744701 29 C 6.318788 9.433640 12.350855 6.095775 7.801736 30 C 6.798240 10.333821 13.540941 7.306318 8.779790 31 C 8.226541 11.725279 14.803636 8.529971 10.010771 32 H 2.780861 2.353678 6.086635 3.314587 4.138787 33 H 3.351896 3.896307 7.469963 2.606862 2.077618 34 H 3.478413 2.310726 6.369330 3.366453 2.063602 35 H 4.396070 4.981466 6.980436 2.540939 5.224347 36 H 4.792160 3.946025 5.489959 3.113947 5.218879 37 H 3.806425 4.633745 7.103599 3.859609 5.974479 38 H 5.276014 4.629978 6.438365 0.978157 2.462052 39 H 6.520609 4.506284 4.508743 2.339898 3.893338 40 H 6.955277 2.578507 2.616221 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774822 5.498993 42 H 5.943780 3.474252 6.167611 4.903224 2.136897 43 H 2.457794 6.838935 11.153090 6.242420 6.757202 44 H 8.098452 6.428121 7.214905 4.653272 3.141503 45 H 4.459625 8.716013 12.724784 7.100433 7.999793 46 H 4.926661 7.452087 10.206542 3.994571 5.999484 47 H 6.805867 10.871046 14.588057 8.555691 9.653822 48 H 7.141061 9.908672 12.471227 6.240726 8.094060 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633632 10.642123 12.615631 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570179 2.446447 3.625767 10.411318 1.555438 13 C 4.693644 3.474144 4.460140 11.857890 1.542538 14 C 3.050986 5.430213 7.080512 10.145193 2.570352 15 C 1.298428 4.924515 6.527893 8.895485 2.577039 16 C 5.538377 4.359455 4.739065 12.953578 2.585484 17 C 5.533392 3.768998 4.793831 12.268254 2.560017 18 C 1.384440 6.012519 7.770605 6.883893 4.468700 19 C 6.874406 5.290692 5.302362 14.259844 3.879736 20 C 6.870971 4.801307 5.348183 13.630002 3.857804 21 C 6.051689 2.209456 1.326262 12.223763 3.629636 22 C 2.320325 6.532471 7.996598 7.796692 4.857184 23 C 7.427013 5.450257 5.564813 14.544827 4.347099 24 C 2.462242 6.700533 8.589666 5.409709 5.570159 25 C 6.402061 1.327313 1.358541 11.662792 4.163407 26 C 3.756074 7.885422 9.661475 4.843463 6.866003 27 C 2.839151 6.478300 8.550104 4.846445 5.619271 28 C 4.892881 8.727928 10.568961 3.518430 7.961468 29 C 4.227276 7.475739 9.559841 3.520947 6.910803 30 C 5.089623 8.551526 10.529244 2.596307 7.988908 31 C 6.487795 9.674376 11.654778 1.164033 9.306508 32 H 3.334806 5.009847 6.144699 10.967223 2.150546 33 H 2.937445 2.743819 4.173473 9.426979 2.165716 34 H 4.051311 3.318353 3.932518 11.096049 2.198731 35 H 2.827598 5.330977 7.220699 9.365195 2.846585 36 H 4.087758 5.565717 7.049369 11.111076 2.785711 37 H 3.283493 6.432212 8.037999 10.195575 3.518494 38 H 3.791745 1.953777 4.091988 9.705726 1.947463 39 H 5.313814 3.614358 5.023487 11.576232 2.721008 40 H 7.600918 6.122087 5.853160 15.093024 4.741139 41 H 7.618093 5.378660 5.937738 14.050910 4.728058 42 H 6.403150 3.239100 2.152896 12.836429 4.033928 43 H 3.363212 7.399809 8.747855 7.766862 5.879748 44 H 7.109320 2.106054 2.153128 11.815291 5.000954 45 H 4.119023 8.312198 9.931825 5.643786 7.164719 46 H 2.457042 5.730330 7.888624 5.664870 4.831826 47 H 5.859344 9.680067 11.443596 3.498817 8.942910 48 H 4.855044 7.596712 9.742291 3.503369 7.229674 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853120 4.508257 17 C 3.587687 3.661125 1.400493 3.653427 4.948145 18 C 3.693381 4.463466 5.945568 4.303652 2.231894 19 C 4.457545 4.424165 2.458007 4.874752 5.847799 20 C 4.763356 4.828572 2.447247 4.711092 6.200491 21 C 4.941910 2.548094 3.665134 6.171527 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091760 5.111420 2.804633 5.212381 6.554950 24 C 4.958615 5.569070 7.078227 5.360962 3.596194 25 C 5.686904 3.496408 4.291717 6.627777 6.184760 26 C 6.194848 6.717997 8.379659 6.637354 4.749027 27 C 5.235704 5.800026 7.084960 5.411820 4.131520 28 C 7.387080 7.837582 9.481637 7.716429 5.997690 29 C 6.600338 7.063816 8.354727 6.686961 5.520035 30 C 7.569651 7.996586 9.478823 7.745892 6.328445 31 C 8.946677 9.316514 10.778630 9.055797 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782072 1.089290 2.839062 4.260862 3.141262 35 H 2.173296 4.203745 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453358 37 H 2.171391 4.724918 4.037385 1.093349 2.723345 38 H 3.237059 2.423142 2.761001 3.798055 3.772362 39 H 3.776796 3.894181 2.133264 3.661260 4.979683 40 H 5.166474 5.106207 3.433352 5.650704 6.483479 41 H 5.647082 5.736940 3.432412 5.415946 7.060472 42 H 5.131153 2.887204 3.962613 6.447262 5.649760 43 H 4.968757 5.514317 7.241447 5.806997 3.512378 44 H 6.537303 4.480265 5.094928 7.347583 7.024066 45 H 6.384079 6.908023 8.652056 6.940938 4.881734 46 H 4.579957 5.191889 6.236082 4.654945 3.720350 47 H 8.327711 8.744655 10.467197 8.689933 6.895534 48 H 7.060019 7.484235 8.597872 7.017005 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867351 0.000000 19 C 1.387590 2.790723 8.033402 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805968 4.352058 6.840917 4.573871 5.043309 22 C 6.693530 7.347578 1.374771 8.044527 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943455 7.846103 1.474391 9.299760 9.217412 25 C 4.956720 4.416603 7.272380 5.641802 5.158814 26 C 9.162233 9.209602 2.517896 10.531444 10.576825 27 C 8.138286 7.622339 2.489575 9.448127 8.999682 28 C 10.356839 10.203583 3.790191 11.719913 11.585259 29 C 9.459647 8.791308 3.771810 10.753232 10.159582 30 C 10.498891 10.024465 4.287608 11.829374 11.404242 31 C 11.845391 11.243211 5.719866 13.162127 12.614276 32 H 2.750438 3.859999 4.323020 3.979188 4.826948 33 H 4.150026 4.513187 3.632502 5.486137 5.771247 34 H 2.901655 4.138223 4.797321 4.180594 5.133448 35 H 4.585683 3.871384 4.122715 5.609728 5.026193 36 H 3.396502 3.027136 5.370720 4.181593 3.873802 37 H 4.567154 4.653685 4.315407 5.530936 5.601402 38 H 4.050252 2.937782 4.959918 5.113312 4.262212 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155725 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727550 4.830878 7.113650 4.420538 5.399419 43 H 7.614371 8.389058 2.218597 8.953261 9.637650 44 H 5.848145 4.977508 7.979145 6.432618 5.630219 45 H 9.289915 9.603801 2.749819 10.659585 10.943634 46 H 7.373672 6.661000 2.676362 8.640296 8.028263 47 H 11.289519 11.234504 4.665269 12.660549 12.614379 48 H 9.794296 8.868622 4.638838 11.034988 10.205870 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808641 2.546141 9.845981 0.000000 25 C 2.096542 7.723283 5.706254 7.934619 0.000000 26 C 8.868962 3.039611 11.152168 1.406588 9.066636 27 C 7.936389 3.785969 9.804162 1.406209 7.702141 28 C 9.889287 4.425659 12.257751 2.431607 9.869714 29 C 9.059434 4.970880 11.040470 2.431449 8.627998 30 C 9.982949 5.237011 12.215368 2.813405 9.676550 31 C 11.200045 6.645677 13.488116 4.245679 10.739949 32 H 4.987352 4.229480 4.849480 5.704779 6.083193 33 H 3.211533 3.872677 6.152170 4.639160 3.882419 34 H 2.657685 4.647860 5.124001 6.047190 4.151559 35 H 6.444107 4.884758 5.766838 4.929720 6.572527 36 H 6.206065 5.795437 4.357338 6.425136 6.646284 37 H 7.052036 4.632481 5.965928 5.385460 7.644048 38 H 3.708980 5.719580 5.165673 5.633066 3.180316 39 H 4.731574 7.338946 3.378339 7.478489 4.354888 40 H 5.081557 8.537167 2.164755 10.008286 6.384884 41 H 5.827956 9.486179 2.145993 9.897094 5.629582 42 H 1.080824 6.995117 5.199195 8.199062 3.155421 43 H 7.676021 1.079824 9.863068 2.953292 8.538010 44 H 3.141001 8.543576 6.308615 8.499112 1.081058 45 H 9.047060 2.742929 11.397151 2.166785 9.472366 46 H 7.318626 4.048889 8.898915 2.148982 6.977278 47 H 10.750930 5.085912 13.248469 3.414307 10.791277 48 H 9.363632 5.911742 11.191064 3.414182 8.700675 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832049 6.155053 8.101098 7.537019 8.417768 33 H 5.737495 4.919880 6.829004 6.155771 7.016895 34 H 7.088902 6.485689 8.300307 7.790040 8.618192 35 H 6.265250 4.727626 7.209791 5.916510 7.067704 36 H 7.719032 6.400132 8.782334 7.643960 8.757382 37 H 6.541990 5.591799 7.647001 6.848332 7.788459 38 H 6.968495 5.261064 7.813487 6.331159 7.543008 39 H 8.871366 7.075447 9.757754 8.151942 9.444707 40 H 11.180763 10.266049 12.418317 11.598634 12.618270 41 H 11.281330 9.550876 12.218185 10.634117 11.930874 42 H 9.191342 8.490125 10.293152 9.670310 10.518889 43 H 2.930776 4.329791 4.270005 5.333137 5.316470 44 H 9.628262 8.115807 10.317789 8.917015 9.997328 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332538 3.268787 0.000000 34 H 9.977619 2.631075 1.779306 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103283 2.482567 4.865171 4.903080 1.774249 38 H 8.706554 4.050764 2.605250 3.473453 3.495096 39 H 10.594610 4.317731 4.553260 4.597398 3.562713 40 H 13.977863 4.505864 6.160837 4.659641 6.480028 41 H 13.078823 5.804857 6.626888 6.134034 5.586646 42 H 11.782957 4.949538 3.596887 2.559688 6.876186 43 H 6.654796 5.163672 4.723453 5.438738 5.937393 44 H 10.961307 7.016726 4.777740 5.204024 7.174054 45 H 4.590679 6.867129 5.949298 7.117172 6.727709 46 H 4.607560 5.584867 4.428541 5.976686 3.873404 47 H 2.679847 8.980369 7.719631 9.141941 8.228023 48 H 2.681615 8.062945 6.639307 8.306934 6.133141 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170381 4.718238 2.451172 0.000000 40 H 4.986710 6.178163 6.089538 4.956699 0.000000 41 H 4.538078 6.305101 4.812201 2.502808 4.302947 42 H 6.468257 7.227324 4.536299 5.386986 4.711025 43 H 6.827230 5.587352 6.720140 8.402107 9.377421 44 H 7.336353 8.394760 3.707971 4.753277 7.210388 45 H 8.027480 6.749880 7.501797 9.376939 11.219769 46 H 5.571676 4.982049 4.346174 6.057582 9.511327 47 H 9.767161 8.559451 8.845174 10.815278 13.320762 48 H 7.890399 7.263346 6.407437 8.122882 11.938878 41 42 43 44 45 41 H 0.000000 42 H 6.272919 0.000000 43 H 10.532540 7.670421 0.000000 44 H 5.916977 4.170809 9.359743 0.000000 45 H 11.718431 9.246743 2.269499 10.116301 0.000000 46 H 8.533398 7.936953 4.799430 7.367408 4.300681 47 H 13.268791 11.107503 4.719936 11.245585 2.456076 48 H 10.577477 10.065040 6.354225 8.869270 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064860227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3433 3236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2843 2545. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000001115 -0.000000764 2 9 0.000000149 -0.000001110 -0.000000212 3 9 -0.000000134 -0.000000013 -0.000000160 4 8 -0.000000184 0.000000432 0.000000132 5 7 -0.000000512 -0.000000339 0.000001144 6 7 -0.000000153 -0.000000184 -0.000000236 7 7 -0.000000119 0.000000138 0.000001251 8 7 -0.000000358 -0.000000787 0.000001913 9 7 -0.000000354 0.000001466 0.000000140 10 6 0.000000019 -0.000000214 0.000000181 11 6 0.000000151 -0.000000134 -0.000000650 12 6 0.000000030 -0.000000678 0.000000283 13 6 0.000000009 -0.000000057 -0.000000115 14 6 0.000000179 0.000000306 -0.000001091 15 6 0.000000331 -0.000000192 -0.000000944 16 6 0.000000251 -0.000000555 -0.000000109 17 6 -0.000000101 0.000000536 0.000000082 18 6 0.000000261 -0.000000075 -0.000000456 19 6 -0.000000201 -0.000000577 -0.000000391 20 6 -0.000000146 0.000000494 0.000000069 21 6 0.000000025 -0.000000785 0.000001438 22 6 0.000000196 -0.000000968 -0.000000717 23 6 0.000000350 -0.000000007 0.000000141 24 6 0.000000093 0.000000108 -0.000000406 25 6 -0.000000317 -0.000000213 0.000002015 26 6 0.000000183 -0.000000049 -0.000000622 27 6 -0.000000051 0.000000720 -0.000000232 28 6 -0.000000151 0.000000265 -0.000000493 29 6 0.000000064 0.000001034 0.000000062 30 6 -0.000000065 0.000000860 -0.000000165 31 6 0.000000008 0.000001241 -0.000000105 32 1 0.000000293 -0.000000635 -0.000000738 33 1 -0.000000036 -0.000000497 0.000000532 34 1 -0.000000030 -0.000001051 0.000000363 35 1 0.000000080 0.000000768 -0.000000890 36 1 0.000000155 0.000000438 -0.000001124 37 1 0.000000271 0.000000205 -0.000001550 38 1 -0.000000135 0.000000631 0.000000631 39 1 -0.000000090 0.000000903 0.000000214 40 1 0.000000239 -0.000000984 -0.000000267 41 1 -0.000000134 0.000000932 0.000000171 42 1 -0.000000154 -0.000001294 0.000001312 43 1 0.000000352 -0.000001175 -0.000000776 44 1 -0.000000500 0.000000283 0.000002252 45 1 0.000000187 -0.000000574 -0.000000575 46 1 -0.000000091 0.000000892 -0.000000177 47 1 0.000000080 0.000000071 -0.000000413 48 1 -0.000000200 0.000001539 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000057 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= 1.41D-11 DEPred=-1.67D-11 R=-8.44D-01 Trust test=-8.44D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00097 0.00242 0.00318 0.00483 0.00590 Eigenvalues --- 0.00699 0.00956 0.01224 0.01397 0.01461 Eigenvalues --- 0.01749 0.01826 0.01913 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02131 Eigenvalues --- 0.02140 0.02148 0.02162 0.02182 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02377 Eigenvalues --- 0.02445 0.02552 0.02839 0.03003 0.03805 Eigenvalues --- 0.04751 0.04879 0.05189 0.05525 0.05605 Eigenvalues --- 0.05613 0.05819 0.05933 0.06429 0.07116 Eigenvalues --- 0.07920 0.08129 0.08260 0.09408 0.12378 Eigenvalues --- 0.14314 0.15069 0.15255 0.15981 0.15998 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16013 0.16084 0.16116 0.16312 0.17307 Eigenvalues --- 0.18109 0.18679 0.19878 0.20674 0.21955 Eigenvalues --- 0.22396 0.22681 0.22987 0.23928 0.24061 Eigenvalues --- 0.24204 0.24413 0.24765 0.24952 0.25010 Eigenvalues --- 0.25223 0.25583 0.25766 0.26034 0.26480 Eigenvalues --- 0.27050 0.27521 0.28199 0.29103 0.30776 Eigenvalues --- 0.31619 0.31836 0.32891 0.34222 0.34428 Eigenvalues --- 0.34538 0.34659 0.34702 0.34834 0.35165 Eigenvalues --- 0.35247 0.35435 0.35473 0.35522 0.35548 Eigenvalues --- 0.35634 0.35711 0.35761 0.35971 0.36114 Eigenvalues --- 0.36124 0.40684 0.41032 0.41310 0.41911 Eigenvalues --- 0.42381 0.42913 0.43919 0.44295 0.45382 Eigenvalues --- 0.45625 0.46161 0.46556 0.46896 0.47137 Eigenvalues --- 0.47243 0.48024 0.48988 0.49397 0.50840 Eigenvalues --- 0.51515 0.53163 0.53504 0.54782 0.59428 Eigenvalues --- 0.62381 0.63556 1.25465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-4.20781039D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43431 0.56569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 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-0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 -0.00000 -0.00000 -3.13687 D102 0.01123 -0.00000 -0.00001 0.00000 -0.00001 0.01122 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 -0.00001 0.00000 -0.00001 -3.13128 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13322 0.00000 0.00000 -0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.108618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798316 2.573598 2 9 0 -3.572328 -1.095907 1.759670 3 9 0 -7.055160 -1.116412 -1.391832 4 8 0 -0.881664 0.251765 -1.296564 5 7 0 -2.100865 2.061815 0.695096 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783325 2.763935 -0.428292 8 7 0 -3.431127 3.812777 0.715473 9 7 0 8.647342 1.037875 -1.643444 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586822 0.253544 12 6 0 -1.421192 0.808185 0.996139 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814544 -2.554460 -0.941466 15 6 0 0.474558 -1.415532 0.869730 16 6 0 -3.985491 -0.887742 0.477581 17 6 0 -3.549151 -0.280413 -1.777047 18 6 0 2.658456 -1.001097 1.070194 19 6 0 -5.327561 -1.112583 0.206104 20 6 0 -4.888647 -0.493085 -2.102011 21 6 0 -3.084931 2.704287 1.356074 22 6 0 2.416299 -1.385623 2.367689 23 6 0 -5.756778 -0.905729 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611856 3.799153 -0.368152 26 6 0 5.139254 -0.614026 1.258913 27 6 0 4.010807 -0.107274 -0.819306 28 6 0 6.345904 -0.201177 0.711867 29 6 0 5.213345 0.307447 -1.376602 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691122 -1.182597 32 1 0 -1.540982 -2.026096 1.019281 33 1 0 -0.359507 1.019337 1.139401 34 1 0 -1.841210 0.425659 1.925553 35 1 0 -0.158877 -2.148441 -1.712438 36 1 0 -1.805013 -2.721181 -1.371816 37 1 0 -0.415313 -3.518360 -0.614474 38 1 0 -1.052803 1.212437 -1.364471 39 1 0 -2.850140 0.033513 -2.542591 40 1 0 -6.007877 -1.435810 0.984258 41 1 0 -5.258277 -0.344636 -3.109981 42 1 0 -3.504671 2.338149 2.282325 43 1 0 3.104592 -1.445417 3.197567 44 1 0 -2.617169 4.566070 -1.130057 45 1 0 5.127252 -0.977135 2.280970 46 1 0 3.098136 -0.075146 -1.402095 47 1 0 7.255170 -0.238641 1.301737 48 1 0 5.246834 0.666013 -2.399656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155357 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802187 7 N 6.021775 4.783941 6.616475 2.806757 1.362279 8 N 7.242199 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851588 9.567667 11.047225 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743288 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269533 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040744 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194646 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603764 25 C 7.163258 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739258 12.489298 6.597841 7.739337 27 C 4.998042 8.070468 11.126625 4.928788 6.659647 28 C 6.106560 10.013480 13.596019 7.515097 8.744674 29 C 6.318789 9.433645 12.350863 6.095788 7.801757 30 C 6.798241 10.333819 13.540945 7.306322 8.779786 31 C 8.226542 11.725277 14.803641 8.529975 10.010768 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478417 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946026 5.489966 3.113943 5.218880 37 H 3.806424 4.633744 7.103605 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943785 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757205 44 H 8.098454 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715995 12.724781 7.100423 7.999743 46 H 4.926663 7.452101 10.206555 3.994598 5.999535 47 H 6.805867 10.871031 14.588054 8.555684 9.653782 48 H 7.141062 9.908682 12.471239 6.240745 8.094098 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642118 12.615624 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050989 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739070 12.953579 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348180 13.630008 3.857804 21 C 6.051685 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532471 7.996597 7.796693 4.857185 23 C 7.427015 5.450258 5.564814 14.544832 4.347098 24 C 2.462242 6.700527 8.589658 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662786 4.163408 26 C 3.756076 7.885390 9.661435 4.843463 6.865995 27 C 2.839149 6.478325 8.550130 4.846445 5.619282 28 C 4.892882 8.727898 10.568925 3.518430 7.961461 29 C 4.227275 7.475761 9.559864 3.520947 6.910812 30 C 5.089623 8.551521 10.529237 2.596307 7.988909 31 C 6.487795 9.674372 11.654772 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426978 2.165717 34 H 4.051309 3.318353 3.932517 11.096048 2.198730 35 H 2.827601 5.330975 7.220699 9.365195 2.846585 36 H 4.087761 5.565716 7.049370 11.111076 2.785710 37 H 3.283497 6.432211 8.038001 10.195576 3.518495 38 H 3.791744 1.953776 4.091988 9.705725 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403148 3.239100 2.152896 12.836425 4.033929 43 H 3.363211 7.399812 8.747858 7.766865 5.879751 44 H 7.109315 2.106054 2.153127 11.815284 5.000955 45 H 4.119027 8.312146 9.931761 5.643786 7.164705 46 H 2.457038 5.730386 7.888682 5.664870 4.831847 47 H 5.859345 9.680023 11.443541 3.498818 8.942898 48 H 4.855042 7.596754 9.742338 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569066 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717974 8.379654 6.637369 4.749028 27 C 5.235703 5.800044 7.084969 5.411808 4.131518 28 C 7.387082 7.837563 9.481633 7.716442 5.997691 29 C 6.600337 7.063831 8.354736 6.686951 5.520033 30 C 7.569652 7.996584 9.478826 7.745894 6.328445 31 C 8.946678 9.316513 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907986 8.652046 6.940965 4.881737 46 H 4.579953 5.191928 6.236099 4.654916 3.720347 47 H 8.327714 8.744626 10.467188 8.689952 6.895535 48 H 7.060016 7.484263 8.597885 7.016984 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641807 5.158813 26 C 9.162225 9.209601 2.517896 10.531438 10.576826 27 C 8.138294 7.622350 2.489575 9.448134 8.999692 28 C 10.356833 10.203583 3.790191 11.719908 11.585260 29 C 9.459654 8.791319 3.771811 10.753239 10.159592 30 C 10.498891 10.024470 4.287608 11.829375 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614282 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653689 4.315412 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399415 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979140 6.432625 5.630219 45 H 9.289902 9.603797 2.749820 10.659575 10.943631 46 H 7.373687 6.661018 2.676362 8.640310 8.028279 47 H 11.289509 11.234501 4.665269 12.660541 12.614378 48 H 9.794307 8.868637 4.638838 11.035000 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808634 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934611 0.000000 26 C 8.868926 3.039610 11.152166 1.406588 9.066598 27 C 7.936413 3.785971 9.804171 1.406209 7.702167 28 C 9.889255 4.425659 12.257750 2.431607 9.869678 29 C 9.059456 4.970882 11.040479 2.431449 8.628022 30 C 9.982943 5.237013 12.215371 2.813405 9.676543 31 C 11.200040 6.645679 13.488121 4.245679 10.739943 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872677 6.152168 4.639155 3.882418 34 H 2.657685 4.647861 5.123996 6.047187 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385464 7.644048 38 H 3.708979 5.719581 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354884 40 H 5.081562 8.537163 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199193 8.199056 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538012 44 H 3.141000 8.543575 6.308618 8.499104 1.081058 45 H 9.047002 2.742927 11.397145 2.166785 9.472306 46 H 7.318678 4.048892 8.898928 2.148982 6.977338 47 H 10.750882 5.085911 13.248465 3.414307 10.791224 48 H 9.363673 5.911744 11.191077 3.414182 8.700723 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737468 4.919902 6.828981 6.155789 7.016893 34 H 7.088881 6.485706 8.300289 7.790055 8.618191 35 H 6.265266 4.727612 7.209804 5.916498 7.067705 36 H 7.719047 6.400121 8.782346 7.643949 8.757383 37 H 6.542015 5.591780 7.647022 6.848316 7.788461 38 H 6.968477 5.261082 7.813472 6.331174 7.543007 39 H 8.871367 7.075459 9.757756 8.151954 9.444714 40 H 11.180756 10.266055 12.418310 11.598639 12.618270 41 H 11.281333 9.550888 12.218188 10.634128 11.930882 42 H 9.191308 8.490149 10.293121 9.670331 10.518884 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628222 8.115835 10.317752 8.917040 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782953 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163670 4.723457 5.438741 5.937393 44 H 10.961300 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949253 7.117136 6.727736 46 H 4.607560 5.584862 4.428588 5.976721 3.873371 47 H 2.679847 8.980371 7.719597 9.141913 8.228042 48 H 2.681615 8.062942 6.639339 8.306959 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827230 5.587351 6.720142 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753273 7.210395 45 H 8.027506 6.749923 7.501769 9.376936 11.219757 46 H 5.571651 4.982007 4.346214 6.057601 9.511338 47 H 9.767180 8.559482 8.845151 10.815277 13.320751 48 H 7.890379 7.263316 6.407465 8.122898 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916975 4.170808 9.359746 0.000000 45 H 11.718431 9.246686 2.269491 10.116238 0.000000 46 H 8.533413 7.937002 4.799434 7.367469 4.300682 47 H 13.268792 11.107456 4.719933 11.245530 2.456075 48 H 10.577491 10.065079 6.354230 8.869322 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062452602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2077 92. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000001052 -0.000000917 2 9 0.000000170 -0.000001115 -0.000000284 3 9 -0.000000047 -0.000000018 -0.000000115 4 8 -0.000000123 0.000000565 0.000000219 5 7 -0.000000122 -0.000000449 0.000000972 6 7 0.000000088 0.000000056 -0.000000598 7 7 -0.000000364 -0.000000070 0.000001596 8 7 -0.000000428 -0.000000483 0.000001940 9 7 -0.000000077 0.000001550 0.000000020 10 6 -0.000000042 -0.000000054 0.000000035 11 6 0.000000149 -0.000000167 -0.000000608 12 6 -0.000000053 -0.000000503 0.000000503 13 6 -0.000000079 -0.000000084 -0.000000072 14 6 0.000000159 0.000000341 -0.000001071 15 6 -0.000000010 -0.000000434 -0.000000502 16 6 0.000000207 -0.000000531 -0.000000251 17 6 0.000000010 0.000000469 0.000000230 18 6 0.000000277 -0.000000282 -0.000000345 19 6 0.000000140 -0.000000587 -0.000000092 20 6 0.000000000 0.000000534 0.000000028 21 6 -0.000000008 -0.000001105 0.000001417 22 6 0.000000192 -0.000000861 -0.000000725 23 6 -0.000000005 -0.000000016 -0.000000100 24 6 0.000000015 0.000000143 -0.000000522 25 6 -0.000000277 -0.000000091 0.000001791 26 6 0.000000155 -0.000000120 -0.000000481 27 6 0.000000050 0.000000763 -0.000000242 28 6 0.000000109 0.000000288 -0.000000505 29 6 -0.000000030 0.000001081 0.000000002 30 6 -0.000000008 0.000000881 -0.000000238 31 6 -0.000000471 0.000001093 0.000000129 32 1 0.000000252 -0.000000591 -0.000000814 33 1 -0.000000085 -0.000000563 0.000000521 34 1 0.000000076 -0.000001022 0.000000297 35 1 0.000000098 0.000000755 -0.000000927 36 1 0.000000182 0.000000457 -0.000001091 37 1 0.000000277 0.000000231 -0.000001528 38 1 -0.000000165 0.000000462 0.000000630 39 1 -0.000000174 0.000000879 0.000000220 40 1 0.000000149 -0.000000990 -0.000000291 41 1 -0.000000153 0.000000929 0.000000147 42 1 -0.000000125 -0.000001335 0.000001299 43 1 0.000000267 -0.000001166 -0.000000803 44 1 -0.000000490 0.000000303 0.000002231 45 1 0.000000197 -0.000000596 -0.000000647 46 1 -0.000000075 0.000000921 -0.000000141 47 1 0.000000045 0.000000036 -0.000000443 48 1 -0.000000205 0.000001546 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000043 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= 2.32D-11 DEPred=-2.11D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00091 0.00243 0.00303 0.00476 0.00622 Eigenvalues --- 0.00689 0.00957 0.01231 0.01402 0.01460 Eigenvalues --- 0.01749 0.01842 0.01916 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02131 Eigenvalues --- 0.02140 0.02149 0.02162 0.02183 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02384 Eigenvalues --- 0.02445 0.02548 0.02843 0.03019 0.03806 Eigenvalues --- 0.04750 0.04892 0.05186 0.05525 0.05604 Eigenvalues --- 0.05612 0.05827 0.05987 0.06426 0.07138 Eigenvalues --- 0.07948 0.08126 0.08257 0.09424 0.12414 Eigenvalues --- 0.14316 0.15209 0.15276 0.15982 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16029 0.16093 0.16115 0.16329 0.17303 Eigenvalues --- 0.18087 0.18721 0.20078 0.20977 0.21956 Eigenvalues --- 0.22396 0.22690 0.23017 0.23959 0.24062 Eigenvalues --- 0.24212 0.24408 0.24799 0.24991 0.25022 Eigenvalues --- 0.25235 0.25593 0.25765 0.26053 0.26467 Eigenvalues --- 0.27032 0.27522 0.28240 0.29153 0.30785 Eigenvalues --- 0.31600 0.31841 0.33064 0.34227 0.34432 Eigenvalues --- 0.34537 0.34662 0.34708 0.34845 0.35166 Eigenvalues --- 0.35249 0.35434 0.35468 0.35530 0.35553 Eigenvalues --- 0.35633 0.35700 0.35763 0.35980 0.36126 Eigenvalues --- 0.36148 0.40650 0.41021 0.41282 0.41913 Eigenvalues --- 0.42314 0.42895 0.43889 0.44357 0.45410 Eigenvalues --- 0.45614 0.46160 0.46641 0.46935 0.47144 Eigenvalues --- 0.47337 0.48023 0.49143 0.49337 0.50754 Eigenvalues --- 0.51520 0.53115 0.53609 0.54797 0.59510 Eigenvalues --- 0.62376 0.63626 1.25422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.92301311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64403 0.35597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 -0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R44 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 -0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A4 1.90581 0.00000 -0.00000 0.00000 -0.00000 1.90581 A5 2.27700 0.00000 -0.00000 0.00000 -0.00000 2.27699 A6 1.96438 0.00000 -0.00000 0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 -0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 -0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 -0.00000 0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 -0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 0.00000 2.11223 A50 2.12400 0.00000 -0.00000 0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 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A73 2.07317 -0.00000 -0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A75 2.09349 -0.00000 -0.00000 0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 -0.00000 0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 -0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 0.00000 2.08735 A82 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 -0.00000 0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 -0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 -0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 -0.00000 0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 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3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.674789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798313 2.573601 2 9 0 -3.572328 -1.095903 1.759672 3 9 0 -7.055159 -1.116415 -1.391831 4 8 0 -0.881663 0.251763 -1.296564 5 7 0 -2.100864 2.061817 0.695092 6 7 0 1.546230 -1.029831 0.246300 7 7 0 -1.783324 2.763933 -0.428297 8 7 0 -3.431126 3.812778 0.715466 9 7 0 8.647340 1.037879 -1.643443 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586821 0.253547 12 6 0 -1.421191 0.808186 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554462 -0.941462 15 6 0 0.474557 -1.415531 0.869732 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549151 -0.280417 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327561 -1.112583 0.206105 20 6 0 -4.888646 -0.493090 -2.102011 21 6 0 -3.084930 2.704289 1.356069 22 6 0 2.416299 -1.385622 2.367691 23 6 0 -5.756777 -0.905731 -1.099519 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611856 3.799152 -0.368160 26 6 0 5.139258 -0.614045 1.258907 27 6 0 4.010803 -0.107255 -0.819299 28 6 0 6.345907 -0.201195 0.711860 29 6 0 5.213341 0.307467 -1.376594 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691125 -1.182596 32 1 0 -1.540983 -2.026094 1.019284 33 1 0 -0.359507 1.019339 1.139399 34 1 0 -1.841210 0.425663 1.925552 35 1 0 -0.158878 -2.148444 -1.712434 36 1 0 -1.805013 -2.721183 -1.371811 37 1 0 -0.415314 -3.518361 -0.614468 38 1 0 -1.052802 1.212434 -1.364474 39 1 0 -2.850139 0.033507 -2.542591 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258276 -0.344643 -3.109982 42 1 0 -3.504671 2.338153 2.282321 43 1 0 3.104593 -1.445413 3.197569 44 1 0 -2.617169 4.566068 -1.130066 45 1 0 5.127259 -0.977171 2.280958 46 1 0 3.098129 -0.075112 -1.402082 47 1 0 7.255176 -0.238675 1.301725 48 1 0 5.246826 0.666049 -2.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802187 7 N 6.021776 4.783940 6.616475 2.806757 1.362279 8 N 7.242200 5.020503 6.470801 4.819633 2.199063 9 N 9.388163 12.862913 15.851586 9.567665 11.047221 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063887 15 C 1.768499 4.155892 7.867704 3.051564 4.330733 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040745 3.852520 6.157228 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194646 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645590 11.182515 5.224100 6.603764 25 C 7.163260 5.423259 6.704748 4.054562 2.099989 26 C 4.729097 8.739261 12.489299 6.597844 7.739347 27 C 4.998041 8.070465 11.126622 4.928783 6.659634 28 C 6.106560 10.013482 13.596019 7.515099 8.744682 29 C 6.318788 9.433642 12.350861 6.095784 7.801745 30 C 6.798240 10.333818 13.540944 7.306321 8.779784 31 C 8.226542 11.725275 14.803640 8.529973 10.010765 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980442 2.540937 5.224346 36 H 4.792159 3.946027 5.489965 3.113944 5.218880 37 H 3.806422 4.633744 7.103604 3.859607 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943786 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838932 11.153089 6.242425 6.757206 44 H 8.098456 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.716000 12.724782 7.100429 7.999762 46 H 4.926662 7.452094 10.206551 3.994587 5.999511 47 H 6.805867 10.871035 14.588056 8.555687 9.653795 48 H 7.141061 9.908676 12.471235 6.240737 8.094079 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857891 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012516 7.770601 6.883894 4.468701 19 C 6.874406 5.290695 5.302367 14.259845 3.879736 20 C 6.870974 4.801306 5.348181 13.630007 3.857804 21 C 6.051685 2.209456 1.326262 12.223754 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857185 23 C 7.427014 5.450258 5.564814 14.544830 4.347098 24 C 2.462242 6.700527 8.589658 5.409709 5.570159 25 C 6.402056 1.327313 1.358541 11.662782 4.163408 26 C 3.756075 7.885400 9.661448 4.843462 6.865998 27 C 2.839150 6.478311 8.550115 4.846444 5.619277 28 C 4.892882 8.727907 10.568935 3.518430 7.961464 29 C 4.227275 7.475748 9.559850 3.520946 6.910808 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487794 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426975 2.165717 34 H 4.051308 3.318353 3.932517 11.096045 2.198731 35 H 2.827601 5.330975 7.220698 9.365196 2.846585 36 H 4.087761 5.565716 7.049370 11.111077 2.785710 37 H 3.283497 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705723 1.947463 39 H 5.313818 3.614355 5.023482 11.576237 2.721008 40 H 7.600916 6.122090 5.853166 15.093023 4.741138 41 H 7.618098 5.378659 5.937733 14.050917 4.728058 42 H 6.403147 3.239100 2.152896 12.836421 4.033929 43 H 3.363211 7.399813 8.747859 7.766864 5.879751 44 H 7.109315 2.106054 2.153128 11.815280 5.000955 45 H 4.119026 8.312165 9.931784 5.643786 7.164711 46 H 2.457040 5.730360 7.888655 5.664870 4.831838 47 H 5.859344 9.680037 11.443558 3.498817 8.942902 48 H 4.855043 7.596732 9.742313 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958616 5.569066 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717982 8.379656 6.637364 4.749028 27 C 5.235703 5.800035 7.084965 5.411814 4.131519 28 C 7.387082 7.837569 9.481634 7.716438 5.997690 29 C 6.600337 7.063822 8.354732 6.686956 5.520034 30 C 7.569652 7.996582 9.478825 7.745894 6.328445 31 C 8.946677 9.316511 10.778631 9.055798 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415951 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.908000 8.652050 6.940955 4.881736 46 H 4.579955 5.191910 6.236093 4.654929 3.720348 47 H 8.327713 8.744635 10.467191 8.689945 6.895535 48 H 7.060017 7.484249 8.597880 7.016993 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352056 6.840913 4.573874 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956724 4.416602 7.272376 5.641806 5.158814 26 C 9.162227 9.209602 2.517896 10.531440 10.576826 27 C 8.138290 7.622347 2.489575 9.448131 8.999690 28 C 10.356834 10.203584 3.790191 11.719910 11.585261 29 C 9.459650 8.791315 3.771811 10.753236 10.159589 30 C 10.498890 10.024469 4.287608 11.829374 11.404247 31 C 11.845390 11.243215 5.719866 13.162127 12.614281 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027139 5.370722 4.181598 3.873807 37 H 4.567155 4.653688 4.315411 5.530939 5.601406 38 H 4.050255 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420541 5.399416 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979141 6.432624 5.630219 45 H 9.289907 9.603799 2.749819 10.659578 10.943633 46 H 7.373681 6.661012 2.676362 8.640305 8.028274 47 H 11.289512 11.234503 4.665268 12.660544 12.614379 48 H 9.794302 8.868632 4.638838 11.034995 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808634 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706255 7.934611 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066610 27 C 7.936399 3.785970 9.804168 1.406209 7.702153 28 C 9.889264 4.425659 12.257750 2.431607 9.869688 29 C 9.059443 4.970881 11.040476 2.431449 8.628007 30 C 9.982941 5.237012 12.215370 2.813405 9.676541 31 C 11.200036 6.645678 13.488119 4.245679 10.739939 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872678 6.152168 4.639155 3.882418 34 H 2.657685 4.647862 5.123996 6.047187 4.151559 35 H 6.444107 4.884758 5.766843 4.929723 6.572525 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052038 4.632481 5.965932 5.385464 7.644048 38 H 3.708980 5.719582 5.165676 5.633064 3.180315 39 H 4.731570 7.338949 3.378339 7.478493 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827952 9.486182 2.145993 9.897099 5.629580 42 H 1.080824 6.995118 5.199193 8.199056 3.155421 43 H 7.676024 1.079824 9.863068 2.953293 8.538014 44 H 3.141000 8.543577 6.308618 8.499104 1.081058 45 H 9.047023 2.742928 11.397148 2.166785 9.472328 46 H 7.318654 4.048891 8.898924 2.148982 6.977310 47 H 10.750897 5.085912 13.248467 3.414307 10.791241 48 H 9.363651 5.911743 11.191073 3.414182 8.700698 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155051 8.101099 7.537017 8.417767 33 H 5.737477 4.919890 6.828988 6.155779 7.016891 34 H 7.088888 6.485697 8.300295 7.790047 8.618189 35 H 6.265260 4.727619 7.209800 5.916504 7.067706 36 H 7.719042 6.400126 8.782343 7.643955 8.757384 37 H 6.542007 5.591790 7.647016 6.848324 7.788462 38 H 6.968484 5.261073 7.813477 6.331166 7.543006 39 H 8.871368 7.075456 9.757757 8.151951 9.444712 40 H 11.180758 10.266052 12.418312 11.598636 12.618269 41 H 11.281333 9.550885 12.218188 10.634126 11.930880 42 H 9.191319 8.490136 10.293130 9.670318 10.518881 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628235 8.115820 10.317762 8.917025 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977616 2.631078 1.779306 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774249 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594615 4.317732 4.553259 4.597394 3.562718 40 H 13.977862 4.505864 6.160836 4.659637 6.480031 41 H 13.078830 5.804859 6.626886 6.134029 5.586654 42 H 11.782949 4.949544 3.596887 2.559688 6.876188 43 H 6.654797 5.163670 4.723458 5.438742 5.937392 44 H 10.961296 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949270 7.117149 6.727726 46 H 4.607560 5.584864 4.428566 5.976705 3.873386 47 H 2.679847 8.980370 7.719608 9.141922 8.228035 48 H 2.681615 8.062943 6.639323 8.306946 6.133128 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170383 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386983 4.711029 43 H 6.827229 5.587350 6.720143 8.402112 9.377416 44 H 7.336352 8.394760 3.707971 4.753274 7.210394 45 H 8.027497 6.749907 7.501780 9.376939 11.219761 46 H 5.571662 4.982025 4.346196 6.057595 9.511334 47 H 9.767173 8.559471 8.845159 10.815278 13.320754 48 H 7.890388 7.263330 6.407451 8.122893 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718432 9.246707 2.269494 10.116261 0.000000 46 H 8.533409 7.936979 4.799433 7.367440 4.300682 47 H 13.268793 11.107471 4.719934 11.245548 2.456075 48 H 10.577488 10.065059 6.354228 8.869295 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063491937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2500 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1639 760. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000001129 -0.000000737 2 9 0.000000185 -0.000001124 -0.000000242 3 9 0.000000071 0.000000006 -0.000000092 4 8 -0.000000091 0.000000464 0.000000183 5 7 -0.000000186 -0.000000531 0.000001122 6 7 0.000000094 0.000000014 -0.000000435 7 7 -0.000000225 0.000000102 0.000001257 8 7 -0.000000241 -0.000000726 0.000001923 9 7 -0.000000227 0.000001498 0.000000090 10 6 0.000000066 -0.000000086 0.000000012 11 6 0.000000141 -0.000000196 -0.000000621 12 6 0.000000008 -0.000000628 0.000000467 13 6 0.000000069 -0.000000050 0.000000024 14 6 0.000000179 0.000000335 -0.000001071 15 6 0.000000300 -0.000000300 -0.000000706 16 6 0.000000013 -0.000000600 -0.000000103 17 6 -0.000000139 0.000000493 -0.000000001 18 6 0.000000058 -0.000000221 -0.000000649 19 6 0.000000060 -0.000000564 -0.000000258 20 6 -0.000000124 0.000000493 0.000000099 21 6 -0.000000276 -0.000000756 0.000001444 22 6 0.000000244 -0.000000864 -0.000000718 23 6 0.000000040 -0.000000021 -0.000000047 24 6 0.000000080 0.000000104 -0.000000369 25 6 -0.000000417 -0.000000059 0.000001965 26 6 0.000000123 -0.000000102 -0.000000512 27 6 -0.000000087 0.000000718 -0.000000219 28 6 0.000000007 0.000000233 -0.000000358 29 6 -0.000000099 0.000001084 -0.000000092 30 6 -0.000000049 0.000000839 -0.000000138 31 6 -0.000000040 0.000001245 -0.000000082 32 1 0.000000209 -0.000000603 -0.000000778 33 1 -0.000000022 -0.000000545 0.000000520 34 1 0.000000031 -0.000001049 0.000000349 35 1 0.000000098 0.000000764 -0.000000917 36 1 0.000000150 0.000000452 -0.000001103 37 1 0.000000272 0.000000237 -0.000001524 38 1 -0.000000199 0.000000553 0.000000663 39 1 -0.000000115 0.000000903 0.000000192 40 1 0.000000190 -0.000000979 -0.000000305 41 1 -0.000000127 0.000000935 0.000000166 42 1 -0.000000094 -0.000001353 0.000001274 43 1 0.000000308 -0.000001178 -0.000000741 44 1 -0.000000466 0.000000250 0.000002252 45 1 0.000000188 -0.000000563 -0.000000654 46 1 -0.000000076 0.000000893 -0.000000151 47 1 0.000000078 0.000000070 -0.000000431 48 1 -0.000000191 0.000001544 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000026 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= -2.32D-11 DEPred=-5.67D-12 R= 4.09D+00 Trust test= 4.09D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00318 0.00483 0.00599 Eigenvalues --- 0.00698 0.00955 0.01225 0.01400 0.01461 Eigenvalues --- 0.01749 0.01831 0.01914 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02131 Eigenvalues --- 0.02140 0.02148 0.02162 0.02182 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02255 0.02377 Eigenvalues --- 0.02445 0.02553 0.02844 0.03006 0.03806 Eigenvalues --- 0.04754 0.04882 0.05187 0.05526 0.05604 Eigenvalues --- 0.05613 0.05823 0.05942 0.06430 0.07119 Eigenvalues --- 0.07930 0.08129 0.08258 0.09408 0.12384 Eigenvalues --- 0.14294 0.15097 0.15265 0.15980 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16014 0.16087 0.16117 0.16308 0.17308 Eigenvalues --- 0.18108 0.18684 0.19925 0.20725 0.21956 Eigenvalues --- 0.22394 0.22677 0.22995 0.23927 0.24063 Eigenvalues --- 0.24195 0.24418 0.24765 0.24955 0.25011 Eigenvalues --- 0.25231 0.25586 0.25768 0.26058 0.26476 Eigenvalues --- 0.27043 0.27514 0.28191 0.29106 0.30778 Eigenvalues --- 0.31608 0.31847 0.32856 0.34251 0.34429 Eigenvalues --- 0.34538 0.34660 0.34708 0.34834 0.35169 Eigenvalues --- 0.35252 0.35435 0.35469 0.35524 0.35550 Eigenvalues --- 0.35634 0.35714 0.35764 0.35975 0.36104 Eigenvalues --- 0.36131 0.40710 0.40978 0.41318 0.41915 Eigenvalues --- 0.42367 0.42921 0.43978 0.44275 0.45386 Eigenvalues --- 0.45608 0.46163 0.46563 0.46913 0.47144 Eigenvalues --- 0.47249 0.48008 0.48998 0.49454 0.50835 Eigenvalues --- 0.51519 0.53139 0.53527 0.54792 0.59440 Eigenvalues --- 0.62400 0.63554 1.25446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-8.65764253D-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= 9.09413240D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 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1.12562 D48 -3.09331 0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00133 D52 -0.98189 0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 0.00000 0.00000 1.96596 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21212 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 -2.13129 D66 0.97382 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0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13663 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05832 -0.00000 0.00000 -0.00006 -0.00006 -3.05838 D90 0.08420 -0.00000 0.00000 -0.00006 -0.00006 0.08414 D91 0.08756 -0.00000 0.00000 -0.00006 -0.00006 0.08750 D92 -3.05311 -0.00000 0.00000 -0.00006 -0.00006 -3.05317 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 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0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-8.108005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798332 2.573589 2 9 0 -3.572327 -1.095913 1.759668 3 9 0 -7.055163 -1.116402 -1.391829 4 8 0 -0.881665 0.251768 -1.296565 5 7 0 -2.100862 2.061813 0.695102 6 7 0 1.546229 -1.029832 0.246295 7 7 0 -1.783323 2.763935 -0.428284 8 7 0 -3.431121 3.812776 0.715488 9 7 0 8.647342 1.037875 -1.643442 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586824 0.253537 12 6 0 -1.421189 0.808180 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554459 -0.941476 15 6 0 0.474557 -1.415538 0.869723 16 6 0 -3.985490 -0.887742 0.477580 17 6 0 -3.549154 -0.280406 -1.777047 18 6 0 2.658455 -1.001101 1.070191 19 6 0 -5.327562 -1.112581 0.206104 20 6 0 -4.888650 -0.493075 -2.102009 21 6 0 -3.084925 2.704283 1.356085 22 6 0 2.416298 -1.385636 2.367683 23 6 0 -5.756780 -0.905722 -1.099518 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611853 3.799155 -0.368139 26 6 0 5.139244 -0.613979 1.258929 27 6 0 4.010815 -0.107317 -0.819322 28 6 0 6.345895 -0.201131 0.711882 29 6 0 5.213353 0.307404 -1.376617 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691123 -1.182596 32 1 0 -1.540983 -2.026101 1.019273 33 1 0 -0.359505 1.019331 1.139402 34 1 0 -1.841207 0.425652 1.925554 35 1 0 -0.158879 -2.148437 -1.712447 36 1 0 -1.805015 -2.721177 -1.371827 37 1 0 -0.415316 -3.518360 -0.614488 38 1 0 -1.052803 1.212440 -1.364470 39 1 0 -2.850143 0.033522 -2.542590 40 1 0 -6.007877 -1.435810 0.984257 41 1 0 -5.258281 -0.344622 -3.109979 42 1 0 -3.504664 2.338143 2.282335 43 1 0 3.104592 -1.445440 3.197560 44 1 0 -2.617166 4.566075 -1.130040 45 1 0 5.127236 -0.977049 2.281000 46 1 0 3.098150 -0.075222 -1.402122 47 1 0 7.255153 -0.238559 1.301766 48 1 0 5.246849 0.665935 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149220 4.802184 7 N 6.021778 4.783941 6.616475 2.806757 1.362279 8 N 7.242201 5.020506 6.470801 4.819634 2.199063 9 N 9.388164 12.862913 15.851589 9.567668 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743291 2.972530 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269530 10.021437 4.438881 5.672145 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852523 6.157228 4.231518 1.348350 22 C 1.725421 6.026380 10.193870 5.194648 5.923442 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645588 11.182516 5.224102 6.603759 25 C 7.163261 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739249 12.489296 6.597834 7.739309 27 C 4.998042 8.070474 11.126629 4.928799 6.659669 28 C 6.106560 10.013471 13.596016 7.515091 8.744649 29 C 6.318790 9.433650 12.350868 6.095798 7.801776 30 C 6.798242 10.333817 13.540946 7.306323 8.779783 31 C 8.226543 11.725275 14.803642 8.529976 10.010765 32 H 2.780858 2.353677 6.086636 3.314587 4.138790 33 H 3.351904 3.896307 7.469961 2.606865 2.077617 34 H 3.478419 2.310725 6.369324 3.366453 2.063602 35 H 4.396068 4.981468 6.980446 2.540937 5.224347 36 H 4.792158 3.946028 5.489969 3.113942 5.218880 37 H 3.806421 4.633744 7.103607 3.859608 5.974480 38 H 5.276018 4.629981 6.438367 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498988 42 H 5.943786 3.474262 6.167610 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242429 6.757208 44 H 8.098458 6.428129 7.214907 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100412 7.999697 46 H 4.926664 7.452113 10.206563 3.994621 5.999583 47 H 6.805867 10.871019 14.588050 8.555674 9.653744 48 H 7.141063 9.908691 12.471246 6.240760 8.094135 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960245 2.263520 0.000000 9 N 7.633631 10.642117 12.615621 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460144 11.857893 1.542539 14 C 3.050991 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359459 4.739072 12.953579 2.585484 17 C 5.533397 3.768997 4.793830 12.268261 2.560017 18 C 1.384441 6.012513 7.770596 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259847 3.879737 20 C 6.870976 4.801306 5.348181 13.630010 3.857804 21 C 6.051681 2.209457 1.326262 12.223755 3.629638 22 C 2.320325 6.532472 7.996596 7.796694 4.857185 23 C 7.427016 5.450257 5.564815 14.544833 4.347098 24 C 2.462242 6.700523 8.589652 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662784 4.163409 26 C 3.756077 7.885362 9.661400 4.843463 6.865986 27 C 2.839147 6.478351 8.550157 4.846444 5.619290 28 C 4.892883 8.727873 10.568893 3.518430 7.961454 29 C 4.227273 7.475785 9.559889 3.520947 6.910819 30 C 5.089623 8.551519 10.529233 2.596307 7.988908 31 C 6.487794 9.674370 11.654768 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937437 2.743818 4.173471 9.426975 2.165717 34 H 4.051305 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220700 9.365195 2.846585 36 H 4.087762 5.565716 7.049372 11.111076 2.785710 37 H 3.283500 6.432212 8.038002 10.195577 3.518495 38 H 3.791743 1.953776 4.091989 9.705726 1.947463 39 H 5.313821 3.614354 5.023482 11.576241 2.721008 40 H 7.600916 6.122091 5.853167 15.093024 4.741138 41 H 7.618100 5.378657 5.937733 14.050922 4.728058 42 H 6.403143 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399817 8.747860 7.766868 5.879752 44 H 7.109313 2.106054 2.153127 11.815283 5.000956 45 H 4.119031 8.312099 9.931703 5.643785 7.164691 46 H 2.457034 5.730441 7.888738 5.664870 4.831865 47 H 5.859347 9.679984 11.443491 3.498818 8.942887 48 H 4.855039 7.596797 9.742384 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463460 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665137 6.171530 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569062 7.078228 5.360967 3.596194 25 C 5.686905 3.496408 4.291720 6.627778 6.184759 26 C 6.194853 6.717953 8.379648 6.637383 4.749030 27 C 5.235701 5.800061 7.084976 5.411795 4.131517 28 C 7.387084 7.837544 9.481627 7.716453 5.997691 29 C 6.600335 7.063845 8.354742 6.686940 5.520033 30 C 7.569652 7.996581 9.478826 7.745895 6.328445 31 C 8.946677 9.316510 10.778633 9.055798 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650709 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968756 5.514322 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094932 7.347584 7.024065 45 H 6.384089 6.907950 8.652035 6.940990 4.881741 46 H 4.579949 5.191964 6.236113 4.654890 3.720345 47 H 8.327716 8.744598 10.467180 8.689969 6.895536 48 H 7.060013 7.484289 8.597896 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805974 4.352056 6.840908 4.573875 5.043307 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846108 1.474391 9.299760 9.217418 25 C 4.956726 4.416602 7.272372 5.641807 5.158814 26 C 9.162218 9.209597 2.517896 10.531433 10.576823 27 C 8.138299 7.622357 2.489575 9.448139 8.999698 28 C 10.356826 10.203580 3.790191 11.719903 11.585258 29 C 9.459659 8.791325 3.771811 10.753244 10.159598 30 C 10.498890 10.024471 4.287609 11.829375 11.404250 31 C 11.845391 11.243219 5.719867 13.162129 12.614284 32 H 2.750438 3.860000 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632494 5.486136 5.771246 34 H 2.901652 4.138218 4.797315 4.180590 5.133442 35 H 4.585687 3.871393 4.122720 5.609734 5.026203 36 H 3.396507 3.027142 5.370724 4.181600 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830876 7.113640 4.420542 5.399416 43 H 7.614367 8.389061 2.218597 8.953257 9.637653 44 H 5.848151 4.977508 7.979137 6.432625 5.630219 45 H 9.289891 9.603790 2.749821 10.659566 10.943627 46 H 7.373699 6.661030 2.676362 8.640320 8.028289 47 H 11.289499 11.234496 4.665269 12.660533 12.614374 48 H 9.794317 8.868647 4.638838 11.035008 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808628 2.546142 9.845984 0.000000 25 C 2.096542 7.723282 5.706255 7.934607 0.000000 26 C 8.868894 3.039610 11.152163 1.406588 9.066566 27 C 7.936436 3.785972 9.804176 1.406209 7.702196 28 C 9.889226 4.425659 12.257747 2.431607 9.869649 29 C 9.059477 4.970884 11.040484 2.431450 8.628047 30 C 9.982939 5.237014 12.215372 2.813406 9.676540 31 C 11.200036 6.645680 13.488122 4.245679 10.739941 32 H 4.987357 4.229477 4.849481 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639149 3.882418 34 H 2.657685 4.647860 5.123995 6.047182 4.151559 35 H 6.444108 4.884758 5.766847 4.929726 6.572526 36 H 6.206069 5.795437 4.357347 6.425141 6.646285 37 H 7.052039 4.632482 5.965934 5.385468 7.644049 38 H 3.708980 5.719583 5.165676 5.633063 3.180316 39 H 4.731570 7.338951 3.378339 7.478496 4.354884 40 H 5.081563 8.537160 2.164755 10.008283 6.384890 41 H 5.827952 9.486183 2.145993 9.897102 5.629579 42 H 1.080824 6.995114 5.199194 8.199049 3.155421 43 H 7.676025 1.079824 9.863067 2.953294 8.538016 44 H 3.141000 8.543576 6.308618 8.499100 1.081058 45 H 9.046948 2.742925 11.397139 2.166785 9.472252 46 H 7.318728 4.048894 8.898937 2.148982 6.977396 47 H 10.750837 5.085910 13.248459 3.414307 10.791178 48 H 9.363712 5.911746 11.191085 3.414182 8.700771 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737441 4.919922 6.828959 6.155805 7.016889 34 H 7.088860 6.485720 8.300271 7.790067 8.618188 35 H 6.265281 4.727599 7.209816 5.916486 7.067706 36 H 7.719060 6.400109 8.782357 7.643940 8.757384 37 H 6.542037 5.591762 7.647041 6.848300 7.788463 38 H 6.968463 5.261100 7.813459 6.331189 7.543008 39 H 8.871365 7.075467 9.757754 8.151961 9.444716 40 H 11.180750 10.266059 12.418305 11.598643 12.618269 41 H 11.281332 9.550894 12.218188 10.634134 11.930884 42 H 9.191276 8.490170 10.293092 9.670350 10.518878 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628190 8.115865 10.317722 8.917068 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267089 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903081 1.774250 38 H 8.706554 4.050764 2.605250 3.473452 3.495094 39 H 10.594619 4.317732 4.553259 4.597393 3.562722 40 H 13.977863 4.505864 6.160836 4.659637 6.480033 41 H 13.078834 5.804859 6.626886 6.134028 5.586658 42 H 11.782948 4.949545 3.596886 2.559688 6.876189 43 H 6.654801 5.163668 4.723460 5.438742 5.937391 44 H 10.961298 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949210 7.117100 6.727761 46 H 4.607560 5.584858 4.428631 5.976751 3.873340 47 H 2.679847 8.980374 7.719564 9.141885 8.228061 48 H 2.681615 8.062938 6.639368 8.306982 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718244 2.451172 0.000000 40 H 4.986717 6.178166 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468263 7.227329 4.536300 5.386983 4.711030 43 H 6.827228 5.587348 6.720147 8.402114 9.377414 44 H 7.336353 8.394761 3.707972 4.753273 7.210395 45 H 8.027529 6.749962 7.501746 9.376931 11.219747 46 H 5.571626 4.981968 4.346252 6.057614 9.511348 47 H 9.767197 8.559510 8.845131 10.815272 13.320743 48 H 7.890361 7.263288 6.407491 8.122908 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532545 7.670424 0.000000 44 H 5.916974 4.170808 9.359751 0.000000 45 H 11.718429 9.246632 2.269484 10.116184 0.000000 46 H 8.533423 7.937047 4.799439 7.367530 4.300682 47 H 13.268790 11.107411 4.719932 11.245482 2.456074 48 H 10.577500 10.065116 6.354234 8.869374 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061594473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1629 969. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000001086 -0.000000830 2 9 0.000000190 -0.000001120 -0.000000278 3 9 -0.000000026 -0.000000014 -0.000000111 4 8 -0.000000081 0.000000540 0.000000212 5 7 -0.000000077 -0.000000497 0.000001122 6 7 0.000000130 0.000000041 -0.000000515 7 7 -0.000000335 -0.000000036 0.000001392 8 7 -0.000000305 -0.000000574 0.000001912 9 7 -0.000000149 0.000001528 0.000000054 10 6 -0.000000045 -0.000000075 0.000000039 11 6 0.000000157 -0.000000209 -0.000000654 12 6 -0.000000033 -0.000000559 0.000000486 13 6 -0.000000016 -0.000000062 -0.000000001 14 6 0.000000148 0.000000386 -0.000001043 15 6 0.000000066 -0.000000372 -0.000000595 16 6 0.000000153 -0.000000559 -0.000000197 17 6 -0.000000051 0.000000475 0.000000128 18 6 0.000000200 -0.000000294 -0.000000499 19 6 0.000000079 -0.000000577 -0.000000188 20 6 -0.000000049 0.000000517 0.000000056 21 6 -0.000000189 -0.000000963 0.000001369 22 6 0.000000237 -0.000000815 -0.000000728 23 6 0.000000040 -0.000000016 -0.000000055 24 6 0.000000032 0.000000124 -0.000000472 25 6 -0.000000359 -0.000000041 0.000001904 26 6 0.000000083 -0.000000124 -0.000000495 27 6 -0.000000015 0.000000729 -0.000000146 28 6 0.000000087 0.000000251 -0.000000405 29 6 -0.000000129 0.000001097 -0.000000081 30 6 -0.000000077 0.000000840 -0.000000163 31 6 -0.000000173 0.000001198 -0.000000017 32 1 0.000000218 -0.000000609 -0.000000802 33 1 -0.000000057 -0.000000547 0.000000517 34 1 0.000000065 -0.000001030 0.000000327 35 1 0.000000104 0.000000753 -0.000000932 36 1 0.000000167 0.000000460 -0.000001095 37 1 0.000000283 0.000000235 -0.000001527 38 1 -0.000000170 0.000000496 0.000000647 39 1 -0.000000163 0.000000879 0.000000209 40 1 0.000000166 -0.000000986 -0.000000291 41 1 -0.000000134 0.000000932 0.000000155 42 1 -0.000000103 -0.000001357 0.000001292 43 1 0.000000269 -0.000001155 -0.000000783 44 1 -0.000000476 0.000000277 0.000002240 45 1 0.000000198 -0.000000601 -0.000000663 46 1 -0.000000067 0.000000918 -0.000000152 47 1 0.000000083 0.000000048 -0.000000435 48 1 -0.000000188 0.000001553 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000023 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -2.36D-11 DEPred=-8.11D-12 R= 2.92D+00 Trust test= 2.92D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00243 0.00302 0.00478 0.00608 Eigenvalues --- 0.00693 0.00957 0.01229 0.01401 0.01459 Eigenvalues --- 0.01749 0.01835 0.01914 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02131 Eigenvalues --- 0.02140 0.02148 0.02162 0.02183 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02255 0.02383 Eigenvalues --- 0.02445 0.02550 0.02843 0.03010 0.03806 Eigenvalues --- 0.04746 0.04880 0.05188 0.05526 0.05603 Eigenvalues --- 0.05612 0.05825 0.05940 0.06427 0.07131 Eigenvalues --- 0.07916 0.08126 0.08265 0.09414 0.12379 Eigenvalues --- 0.14299 0.15126 0.15271 0.15980 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16012 Eigenvalues --- 0.16013 0.16090 0.16116 0.16313 0.17314 Eigenvalues --- 0.18095 0.18690 0.20015 0.20848 0.21956 Eigenvalues --- 0.22395 0.22689 0.22996 0.23956 0.24060 Eigenvalues --- 0.24204 0.24414 0.24782 0.24966 0.25011 Eigenvalues --- 0.25227 0.25590 0.25766 0.26056 0.26456 Eigenvalues --- 0.27026 0.27527 0.28203 0.29087 0.30786 Eigenvalues --- 0.31613 0.31852 0.33032 0.34256 0.34430 Eigenvalues --- 0.34537 0.34661 0.34708 0.34838 0.35167 Eigenvalues --- 0.35252 0.35435 0.35475 0.35525 0.35552 Eigenvalues --- 0.35632 0.35703 0.35765 0.35981 0.36131 Eigenvalues --- 0.36132 0.40674 0.41015 0.41326 0.41921 Eigenvalues --- 0.42312 0.42918 0.43935 0.44345 0.45380 Eigenvalues --- 0.45606 0.46158 0.46569 0.46926 0.47148 Eigenvalues --- 0.47264 0.47984 0.49062 0.49368 0.50836 Eigenvalues --- 0.51511 0.53085 0.53546 0.54781 0.59452 Eigenvalues --- 0.62316 0.63613 1.25435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.65577484D-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= 1.03364564D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 0.00000 0.00000 -0.00000 -0.00000 1.09304 D12 -3.13156 0.00000 0.00000 -0.00000 -0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11964 D14 -2.07549 -0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 -0.00000 0.00000 -0.00000 -0.00000 -0.01691 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 -0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D23 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D24 0.00535 -0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 0.00000 0.00000 -0.00000 -0.00000 -0.00777 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90957 -0.00000 0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 0.00000 0.00000 -0.00000 -0.00000 -2.97311 D33 -2.97728 0.00000 0.00000 -0.00000 -0.00000 -2.97728 D34 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80531 D35 1.24238 0.00000 0.00000 -0.00000 -0.00000 1.24238 D36 1.18469 0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92651 -0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87883 0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.15574 -0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 -0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 -0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 -0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00133 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 -0.00000 -0.00000 -1.03033 D63 1.96596 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21212 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 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0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05838 0.00000 0.00000 0.00007 0.00007 -3.05831 D90 0.08414 0.00000 0.00000 0.00007 0.00007 0.08421 D91 0.08750 0.00000 0.00000 0.00007 0.00007 0.08757 D92 -3.05317 0.00000 0.00000 0.00007 0.00007 -3.05310 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.157724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798308 2.573604 2 9 0 -3.572330 -1.095900 1.759672 3 9 0 -7.055157 -1.116418 -1.391836 4 8 0 -0.881661 0.251764 -1.296562 5 7 0 -2.100866 2.061817 0.695093 6 7 0 1.546230 -1.029831 0.246301 7 7 0 -1.783326 2.763934 -0.428296 8 7 0 -3.431130 3.812777 0.715466 9 7 0 8.647340 1.037876 -1.643445 10 6 0 -1.568006 -0.225718 -0.156627 11 6 0 -0.895568 -1.586820 0.253550 12 6 0 -1.421192 0.808188 0.996139 13 6 0 -3.056805 -0.467987 -0.479437 14 6 0 -0.814545 -2.554462 -0.941458 15 6 0 0.474557 -1.415529 0.869734 16 6 0 -3.985491 -0.887739 0.477581 17 6 0 -3.549148 -0.280418 -1.777049 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327561 -1.112583 0.206103 20 6 0 -4.888643 -0.493093 -2.102014 21 6 0 -3.084934 2.704288 1.356069 22 6 0 2.416300 -1.385617 2.367693 23 6 0 -5.756775 -0.905734 -1.099522 24 6 0 3.951664 -0.572756 0.506309 25 6 0 -2.611859 3.799152 -0.368160 26 6 0 5.139260 -0.614053 1.258903 27 6 0 4.010801 -0.107249 -0.819297 28 6 0 6.345909 -0.201204 0.711856 29 6 0 5.213339 0.307473 -1.376593 30 6 0 6.392704 0.264630 -0.614117 31 6 0 7.636225 0.691123 -1.182599 32 1 0 -1.540983 -2.026092 1.019287 33 1 0 -0.359508 1.019341 1.139400 34 1 0 -1.841210 0.425664 1.925554 35 1 0 -0.158878 -2.148445 -1.712431 36 1 0 -1.805014 -2.721184 -1.371807 37 1 0 -0.415313 -3.518360 -0.614463 38 1 0 -1.052803 1.212435 -1.364473 39 1 0 -2.850136 0.033505 -2.542592 40 1 0 -6.007878 -1.435808 0.984256 41 1 0 -5.258271 -0.344647 -3.109985 42 1 0 -3.504674 2.338152 2.282320 43 1 0 3.104593 -1.445406 3.197571 44 1 0 -2.617172 4.566067 -1.130065 45 1 0 5.127262 -0.977186 2.280952 46 1 0 3.098126 -0.075101 -1.402078 47 1 0 7.255179 -0.238690 1.301718 48 1 0 5.246823 0.666060 -2.399640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155356 3.642762 6.245114 2.954563 0.000000 6 N 2.575860 5.338006 8.756417 3.149217 4.802188 7 N 6.021774 4.783938 6.616475 2.806757 1.362279 8 N 7.242198 5.020500 6.470800 4.819633 2.199063 9 N 9.388162 12.862914 15.851584 9.567663 11.047224 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392895 2.404876 3.867849 12 C 3.743288 2.972529 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126607 6.419973 2.829401 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762168 3.700686 18 C 2.554216 6.269534 10.021436 4.438877 5.672150 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703517 21 C 6.040743 3.852517 6.157228 4.231517 1.348350 22 C 1.725421 6.026385 10.193871 5.194644 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645592 11.182514 5.224098 6.603766 25 C 7.163258 5.423256 6.704748 4.054563 2.099989 26 C 4.729097 8.739264 12.489299 6.597843 7.739353 27 C 4.998041 8.070464 11.126619 4.928779 6.659632 28 C 6.106560 10.013485 13.596018 7.515098 8.744687 29 C 6.318788 9.433642 12.350858 6.095780 7.801743 30 C 6.798240 10.333819 13.540942 7.306319 8.779786 31 C 8.226541 11.725276 14.803637 8.529971 10.010767 32 H 2.780860 2.353677 6.086635 3.314587 4.138788 33 H 3.351899 3.896307 7.469963 2.606863 2.077617 34 H 3.478416 2.310726 6.369328 3.366453 2.063602 35 H 4.396069 4.981466 6.980439 2.540938 5.224346 36 H 4.792159 3.946025 5.489961 3.113946 5.218879 37 H 3.806423 4.633744 7.103601 3.859608 5.974480 38 H 5.276015 4.629980 6.438367 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339898 3.893336 40 H 6.955275 2.578507 2.616221 5.859021 5.251832 41 H 8.399980 5.207719 2.603165 4.774822 5.498991 42 H 5.943784 3.474255 6.167609 4.903224 2.136897 43 H 2.457794 6.838934 11.153089 6.242423 6.757204 44 H 8.098454 6.428124 7.214906 4.653271 3.141503 45 H 4.459626 8.716004 12.724782 7.100429 7.999770 46 H 4.926662 7.452092 10.206547 3.994582 5.999505 47 H 6.805867 10.871039 14.588055 8.555687 9.653803 48 H 7.141061 9.908675 12.471231 6.240733 8.094075 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263519 0.000000 9 N 7.633631 10.642118 12.615625 0.000000 10 C 3.241514 3.009683 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411316 1.555437 13 C 4.693644 3.474145 4.460141 11.857890 1.542538 14 C 3.050988 5.430213 7.080512 10.145193 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359456 4.739067 12.953577 2.585483 17 C 5.533393 3.768998 4.793830 12.268255 2.560017 18 C 1.384441 6.012517 7.770603 6.883893 4.468700 19 C 6.874406 5.290694 5.302364 14.259844 3.879736 20 C 6.870972 4.801307 5.348182 13.630004 3.857804 21 C 6.051686 2.209456 1.326262 12.223758 3.629636 22 C 2.320325 6.532472 7.996599 7.796692 4.857185 23 C 7.427013 5.450257 5.564813 14.544828 4.347098 24 C 2.462242 6.700529 8.589662 5.409709 5.570158 25 C 6.402058 1.327313 1.358541 11.662786 4.163407 26 C 3.756075 7.885407 9.661456 4.843462 6.865999 27 C 2.839150 6.478309 8.550114 4.846444 5.619275 28 C 4.892881 8.727913 10.568943 3.518430 7.961464 29 C 4.227275 7.475747 9.559849 3.520947 6.910806 30 C 5.089623 8.551522 10.529239 2.596307 7.988907 31 C 6.487794 9.674371 11.654772 1.164033 9.306507 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426976 2.165716 34 H 4.051309 3.318353 3.932518 11.096046 2.198731 35 H 2.827600 5.330976 7.220698 9.365195 2.846585 36 H 4.087760 5.565717 7.049369 11.111077 2.785710 37 H 3.283496 6.432211 8.037999 10.195577 3.518495 38 H 3.791744 1.953776 4.091988 9.705724 1.947463 39 H 5.313816 3.614357 5.023484 11.576234 2.721008 40 H 7.600917 6.122089 5.853163 15.093023 4.741138 41 H 7.618095 5.378660 5.937735 14.050913 4.728058 42 H 6.403148 3.239100 2.152896 12.836425 4.033928 43 H 3.363211 7.399812 8.747858 7.766864 5.879750 44 H 7.109317 2.106054 2.153128 11.815284 5.000954 45 H 4.119025 8.312174 9.931796 5.643786 7.164713 46 H 2.457040 5.730353 7.888648 5.664870 4.831834 47 H 5.859344 9.680046 11.443570 3.498817 8.942904 48 H 4.855043 7.596728 9.742309 3.503369 7.229680 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508256 17 C 3.587688 3.661125 1.400493 3.653429 4.948146 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457545 4.424165 2.458007 4.874754 5.847799 20 C 4.763357 4.828571 2.447247 4.711094 6.200492 21 C 4.941911 2.548094 3.665134 6.171527 5.466205 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091760 5.111420 2.804633 5.212383 6.554950 24 C 4.958615 5.569067 7.078227 5.360963 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194849 6.717986 8.379656 6.637361 4.749028 27 C 5.235703 5.800033 7.084963 5.411815 4.131519 28 C 7.387081 7.837573 9.481635 7.716435 5.997690 29 C 6.600337 7.063821 8.354730 6.686957 5.520034 30 C 7.569651 7.996584 9.478824 7.745894 6.328445 31 C 8.946677 9.316512 10.778630 9.055798 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839061 4.260863 3.141262 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423142 2.761002 3.798055 3.772361 39 H 3.776797 3.894180 2.133264 3.661261 4.979685 40 H 5.166474 5.106207 3.433352 5.650705 6.483478 41 H 5.647083 5.736939 3.432412 5.415949 7.060473 42 H 5.131154 2.887204 3.962613 6.447263 5.649761 43 H 4.968757 5.514319 7.241448 5.806996 3.512378 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384081 6.908006 8.652051 6.940951 4.881736 46 H 4.579955 5.191905 6.236089 4.654932 3.720349 47 H 8.327712 8.744641 10.467192 8.689942 6.895535 48 H 7.060018 7.484246 8.597877 7.016996 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867352 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805970 4.352056 6.840915 4.573872 5.043307 22 C 6.693529 7.347579 1.374771 8.044526 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299760 9.217414 25 C 4.956722 4.416602 7.272377 5.641804 5.158814 26 C 9.162229 9.209601 2.517896 10.531441 10.576825 27 C 8.138289 7.622343 2.489575 9.448129 8.999686 28 C 10.356836 10.203582 3.790191 11.719910 11.585259 29 C 9.459649 8.791312 3.771810 10.753234 10.159586 30 C 10.498890 10.024466 4.287608 11.829374 11.404244 31 C 11.845390 11.243213 5.719866 13.162126 12.614278 32 H 2.750438 3.859999 4.323020 3.979188 4.826948 33 H 4.150026 4.513187 3.632500 5.486136 5.771247 34 H 2.901654 4.138221 4.797320 4.180593 5.133446 35 H 4.585684 3.871386 4.122717 5.609729 5.026196 36 H 3.396503 3.027138 5.370721 4.181594 3.873804 37 H 4.567154 4.653686 4.315409 5.530937 5.601404 38 H 4.050253 2.937783 4.959917 5.113313 4.262214 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727552 4.830876 7.113648 4.420539 5.399417 43 H 7.614370 8.389059 2.218597 8.953260 9.637651 44 H 5.848147 4.977508 7.979142 6.432621 5.630219 45 H 9.289909 9.603799 2.749819 10.659580 10.943633 46 H 7.373678 6.661007 2.676362 8.640302 8.028270 47 H 11.289514 11.234502 4.665268 12.660545 12.614378 48 H 9.794300 8.868628 4.638837 11.034992 10.205875 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808637 2.546141 9.845982 0.000000 25 C 2.096542 7.723283 5.706255 7.934614 0.000000 26 C 8.868945 3.039611 11.152167 1.406588 9.066618 27 C 7.936398 3.785969 9.804166 1.406209 7.702151 28 C 9.889272 4.425659 12.257750 2.431607 9.869696 29 C 9.059442 4.970881 11.040473 2.431449 8.628006 30 C 9.982945 5.237012 12.215368 2.813405 9.676544 31 C 11.200040 6.645678 13.488117 4.245679 10.739943 32 H 4.987354 4.229479 4.849480 5.704779 6.083194 33 H 3.211532 3.872677 6.152169 4.639156 3.882419 34 H 2.657685 4.647861 5.123999 6.047188 4.151559 35 H 6.444107 4.884758 5.766840 4.929722 6.572526 36 H 6.206065 5.795437 4.357341 6.425138 6.646284 37 H 7.052037 4.632481 5.965930 5.385462 7.644048 38 H 3.708979 5.719581 5.165675 5.633064 3.180315 39 H 4.731572 7.338947 3.378339 7.478491 4.354886 40 H 5.081559 8.537165 2.164755 10.008284 6.384887 41 H 5.827954 9.486180 2.145993 9.897096 5.629581 42 H 1.080824 6.995118 5.199193 8.199059 3.155421 43 H 7.676023 1.079824 9.863068 2.953293 8.538012 44 H 3.141001 8.543576 6.308617 8.499107 1.081058 45 H 9.047034 2.742928 11.397148 2.166785 9.472339 46 H 7.318648 4.048890 8.898920 2.148982 6.977303 47 H 10.750907 5.085912 13.248467 3.414307 10.791251 48 H 9.363648 5.911743 11.191069 3.414182 8.700694 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155052 8.101099 7.537018 8.417768 33 H 5.737482 4.919888 6.828993 6.155778 7.016892 34 H 7.088892 6.485695 8.300298 7.790045 8.618190 35 H 6.265257 4.727621 7.209797 5.916505 7.067705 36 H 7.719039 6.400127 8.782340 7.643956 8.757383 37 H 6.542002 5.591791 7.647011 6.848326 7.788461 38 H 6.968486 5.261071 7.813479 6.331164 7.543006 39 H 8.871366 7.075452 9.757755 8.151947 9.444709 40 H 11.180760 10.266051 12.418313 11.598635 12.618269 41 H 11.281331 9.550881 12.218186 10.634121 11.930876 42 H 9.191326 8.490134 10.293137 9.670318 10.518885 43 H 2.930776 4.329793 4.270005 5.333139 5.316471 44 H 9.628243 8.115818 10.317770 8.917023 9.997322 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332535 3.268787 0.000000 34 H 9.977617 2.631076 1.779306 0.000000 35 H 8.313092 3.063898 4.267091 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103285 2.482567 4.865171 4.903080 1.774249 38 H 8.706552 4.050764 2.605250 3.473453 3.495095 39 H 10.594612 4.317731 4.553260 4.597396 3.562715 40 H 13.977862 4.505864 6.160837 4.659640 6.480029 41 H 13.078825 5.804858 6.626887 6.134032 5.586650 42 H 11.782953 4.949540 3.596887 2.559688 6.876186 43 H 6.654797 5.163671 4.723456 5.438740 5.937392 44 H 10.961300 7.016727 4.777739 5.204024 7.174053 45 H 4.590679 6.867132 5.949277 7.117155 6.727722 46 H 4.607560 5.584864 4.428560 5.976700 3.873390 47 H 2.679847 8.980370 7.719614 9.141927 8.228032 48 H 2.681615 8.062944 6.639319 8.306943 6.133131 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170383 4.718240 2.451173 0.000000 40 H 4.986711 6.178164 6.089539 4.956700 0.000000 41 H 4.538081 6.305103 4.812202 2.502809 4.302947 42 H 6.468258 7.227325 4.536299 5.386984 4.711026 43 H 6.827229 5.587350 6.720141 8.402110 9.377419 44 H 7.336352 8.394760 3.707971 4.753275 7.210391 45 H 8.027492 6.749899 7.501784 9.376938 11.219764 46 H 5.571665 4.982031 4.346191 6.057590 9.511331 47 H 9.767170 8.559465 8.845163 10.815277 13.320757 48 H 7.890390 7.263334 6.407448 8.122888 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532542 7.670424 0.000000 44 H 5.916976 4.170808 9.359746 0.000000 45 H 11.718431 9.246717 2.269495 10.116272 0.000000 46 H 8.533404 7.936973 4.799432 7.367433 4.300682 47 H 13.268791 11.107481 4.719935 11.245559 2.456075 48 H 10.577482 10.065056 6.354227 8.869290 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064532658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2276 2153. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000247 -0.000001108 -0.000000769 2 9 0.000000148 -0.000001107 -0.000000249 3 9 -0.000000072 -0.000000008 -0.000000138 4 8 -0.000000145 0.000000426 0.000000154 5 7 -0.000000468 -0.000000322 0.000001140 6 7 -0.000000114 -0.000000135 -0.000000338 7 7 -0.000000129 0.000000134 0.000001244 8 7 -0.000000357 -0.000000780 0.000001997 9 7 -0.000000349 0.000001458 0.000000139 10 6 0.000000015 -0.000000176 0.000000126 11 6 0.000000151 -0.000000166 -0.000000648 12 6 0.000000009 -0.000000670 0.000000341 13 6 0.000000028 -0.000000049 -0.000000091 14 6 0.000000191 0.000000318 -0.000001097 15 6 0.000000367 -0.000000230 -0.000000833 16 6 0.000000169 -0.000000577 -0.000000071 17 6 -0.000000093 0.000000525 0.000000076 18 6 0.000000131 -0.000000114 -0.000000569 19 6 -0.000000086 -0.000000571 -0.000000323 20 6 -0.000000149 0.000000493 0.000000072 21 6 -0.000000064 -0.000000826 0.000001466 22 6 0.000000210 -0.000000960 -0.000000644 23 6 0.000000246 -0.000000012 0.000000066 24 6 0.000000153 0.000000110 -0.000000341 25 6 -0.000000301 -0.000000203 0.000001944 26 6 0.000000186 -0.000000067 -0.000000562 27 6 -0.000000101 0.000000720 -0.000000271 28 6 -0.000000131 0.000000236 -0.000000391 29 6 0.000000009 0.000001058 -0.000000033 30 6 -0.000000052 0.000000851 -0.000000148 31 6 0.000000071 0.000001277 -0.000000135 32 1 0.000000277 -0.000000624 -0.000000756 33 1 -0.000000018 -0.000000511 0.000000535 34 1 -0.000000006 -0.000001048 0.000000352 35 1 0.000000077 0.000000759 -0.000000890 36 1 0.000000160 0.000000445 -0.000001111 37 1 0.000000267 0.000000225 -0.000001542 38 1 -0.000000166 0.000000610 0.000000638 39 1 -0.000000098 0.000000903 0.000000204 40 1 0.000000219 -0.000000983 -0.000000282 41 1 -0.000000133 0.000000933 0.000000164 42 1 -0.000000121 -0.000001295 0.000001272 43 1 0.000000343 -0.000001175 -0.000000759 44 1 -0.000000490 0.000000291 0.000002237 45 1 0.000000184 -0.000000570 -0.000000625 46 1 -0.000000096 0.000000896 -0.000000171 47 1 0.000000087 0.000000067 -0.000000419 48 1 -0.000000201 0.000001549 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000046 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= 4.59D-11 DEPred=-1.16D-11 R=-3.97D+00 Trust test=-3.97D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00242 0.00318 0.00482 0.00593 Eigenvalues --- 0.00699 0.00956 0.01226 0.01399 0.01460 Eigenvalues --- 0.01749 0.01828 0.01913 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02131 Eigenvalues --- 0.02140 0.02148 0.02162 0.02183 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02256 0.02378 Eigenvalues --- 0.02445 0.02555 0.02843 0.03002 0.03806 Eigenvalues --- 0.04752 0.04881 0.05189 0.05526 0.05604 Eigenvalues --- 0.05613 0.05820 0.05933 0.06428 0.07117 Eigenvalues --- 0.07923 0.08129 0.08270 0.09407 0.12373 Eigenvalues --- 0.14281 0.15091 0.15248 0.15978 0.15998 Eigenvalues --- 0.16001 0.16005 0.16005 0.16008 0.16011 Eigenvalues --- 0.16013 0.16086 0.16118 0.16309 0.17315 Eigenvalues --- 0.18111 0.18680 0.19866 0.20687 0.21956 Eigenvalues --- 0.22393 0.22680 0.23002 0.23927 0.24065 Eigenvalues --- 0.24198 0.24419 0.24760 0.24948 0.25010 Eigenvalues --- 0.25226 0.25591 0.25767 0.26061 0.26478 Eigenvalues --- 0.27049 0.27516 0.28195 0.29105 0.30780 Eigenvalues --- 0.31633 0.31851 0.32897 0.34233 0.34428 Eigenvalues --- 0.34538 0.34659 0.34706 0.34835 0.35166 Eigenvalues --- 0.35243 0.35435 0.35471 0.35524 0.35549 Eigenvalues --- 0.35634 0.35714 0.35766 0.35973 0.36107 Eigenvalues --- 0.36134 0.40681 0.41009 0.41322 0.41927 Eigenvalues --- 0.42364 0.42927 0.43912 0.44314 0.45401 Eigenvalues --- 0.45609 0.46164 0.46579 0.46875 0.47135 Eigenvalues --- 0.47251 0.48020 0.49011 0.49411 0.50857 Eigenvalues --- 0.51511 0.53133 0.53515 0.54792 0.59454 Eigenvalues --- 0.62425 0.63558 1.25482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.53209136D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45789 0.54211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 0.00000 2.97175 R17 2.93935 0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 -0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 -0.00000 0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.262687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798321 2.573596 2 9 0 -3.572328 -1.095909 1.759670 3 9 0 -7.055161 -1.116409 -1.391831 4 8 0 -0.881664 0.251765 -1.296564 5 7 0 -2.100864 2.061815 0.695097 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783324 2.763935 -0.428290 8 7 0 -3.431124 3.812777 0.715477 9 7 0 8.647342 1.037876 -1.643443 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253542 12 6 0 -1.421191 0.808183 0.996139 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814545 -2.554460 -0.941469 15 6 0 0.474557 -1.415534 0.869728 16 6 0 -3.985490 -0.887742 0.477580 17 6 0 -3.549152 -0.280411 -1.777047 18 6 0 2.658456 -1.001098 1.070193 19 6 0 -5.327561 -1.112583 0.206104 20 6 0 -4.888648 -0.493082 -2.102010 21 6 0 -3.084929 2.704286 1.356077 22 6 0 2.416299 -1.385627 2.367688 23 6 0 -5.756778 -0.905727 -1.099519 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368149 26 6 0 5.139251 -0.614013 1.258917 27 6 0 4.010809 -0.107286 -0.819311 28 6 0 6.345901 -0.201164 0.711871 29 6 0 5.213347 0.307435 -1.376606 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691123 -1.182597 32 1 0 -1.540983 -2.026097 1.019279 33 1 0 -0.359506 1.019335 1.139401 34 1 0 -1.841209 0.425657 1.925553 35 1 0 -0.158878 -2.148440 -1.712440 36 1 0 -1.805014 -2.721180 -1.371819 37 1 0 -0.415314 -3.518360 -0.614478 38 1 0 -1.052802 1.212437 -1.364471 39 1 0 -2.850141 0.033515 -2.542590 40 1 0 -6.007877 -1.435810 0.984258 41 1 0 -5.258278 -0.344632 -3.109980 42 1 0 -3.504669 2.338148 2.282328 43 1 0 3.104592 -1.445424 3.197565 44 1 0 -2.617167 4.566071 -1.130052 45 1 0 5.127248 -0.977111 2.280978 46 1 0 3.098140 -0.075167 -1.402102 47 1 0 7.255165 -0.238618 1.301745 48 1 0 5.246838 0.665992 -2.399663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802186 7 N 6.021776 4.783941 6.616475 2.806757 1.362279 8 N 7.242200 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862913 15.851588 9.567666 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743289 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040745 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163259 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597839 7.739329 27 C 4.998042 8.070470 11.126626 4.928791 6.659653 28 C 6.106560 10.013477 13.596018 7.515095 8.744666 29 C 6.318789 9.433646 12.350864 6.095791 7.801761 30 C 6.798241 10.333818 13.540945 7.306322 8.779785 31 C 8.226542 11.725276 14.803641 8.529975 10.010766 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478418 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792159 3.946026 5.489967 3.113943 5.218880 37 H 3.806423 4.633744 7.103606 3.859608 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943785 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242426 6.757206 44 H 8.098456 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715990 12.724779 7.100420 7.999730 46 H 4.926663 7.452104 10.206557 3.994604 5.999548 47 H 6.805867 10.871028 14.588053 8.555681 9.653770 48 H 7.141062 9.908684 12.471241 6.240748 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642117 12.615622 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953578 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348180 13.630008 3.857804 21 C 6.051684 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532471 7.996597 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544831 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662784 4.163408 26 C 3.756076 7.885381 9.661425 4.843463 6.865992 27 C 2.839148 6.478331 8.550137 4.846444 5.619284 28 C 4.892882 8.727891 10.568915 3.518430 7.961459 29 C 4.227274 7.475767 9.559870 3.520947 6.910814 30 C 5.089623 8.551520 10.529235 2.596307 7.988909 31 C 6.487794 9.674370 11.654769 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426976 2.165717 34 H 4.051308 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087761 5.565716 7.049371 11.111076 2.785710 37 H 3.283498 6.432211 8.038001 10.195577 3.518495 38 H 3.791743 1.953776 4.091988 9.705725 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093024 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403146 3.239100 2.152896 12.836422 4.033930 43 H 3.363211 7.399814 8.747858 7.766866 5.879751 44 H 7.109314 2.106054 2.153127 11.815282 5.000955 45 H 4.119028 8.312133 9.931745 5.643786 7.164701 46 H 2.457037 5.730401 7.888697 5.664870 4.831851 47 H 5.859345 9.680011 11.443526 3.498818 8.942895 48 H 4.855041 7.596765 9.742350 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763358 4.828570 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717968 8.379652 6.637373 4.749029 27 C 5.235702 5.800049 7.084971 5.411804 4.131518 28 C 7.387083 7.837558 9.481631 7.716445 5.997691 29 C 6.600336 7.063835 8.354737 6.686948 5.520033 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946677 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907976 8.652043 6.940972 4.881738 46 H 4.579952 5.191938 6.236103 4.654909 3.720347 47 H 8.327715 8.744618 10.467186 8.689957 6.895536 48 H 7.060015 7.484270 8.597888 7.016979 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416602 7.272374 5.641807 5.158813 26 C 9.162223 9.209600 2.517896 10.531436 10.576825 27 C 8.138295 7.622352 2.489575 9.448135 8.999694 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459655 8.791320 3.771811 10.753240 10.159594 30 C 10.498890 10.024470 4.287608 11.829375 11.404248 31 C 11.845391 11.243217 5.719866 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567155 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630219 45 H 9.289899 9.603795 2.749820 10.659572 10.943630 46 H 7.373690 6.661021 2.676362 8.640312 8.028281 47 H 11.289506 11.234499 4.665269 12.660539 12.614376 48 H 9.794310 8.868639 4.638838 11.035002 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934609 0.000000 26 C 8.868917 3.039610 11.152165 1.406588 9.066589 27 C 7.936419 3.785971 9.804172 1.406209 7.702174 28 C 9.889247 4.425659 12.257749 2.431607 9.869669 29 C 9.059461 4.970882 11.040480 2.431449 8.628028 30 C 9.982941 5.237013 12.215371 2.813405 9.676541 31 C 11.200038 6.645679 13.488120 4.245679 10.739941 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639153 3.882418 34 H 2.657685 4.647861 5.123995 6.047186 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572525 36 H 6.206068 5.795437 4.357345 6.425140 6.646284 37 H 7.052039 4.632482 5.965933 5.385466 7.644049 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354884 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995116 5.199193 8.199054 3.155421 43 H 7.676024 1.079824 9.863067 2.953294 8.538013 44 H 3.141000 8.543575 6.308618 8.499102 1.081058 45 H 9.046987 2.742927 11.397144 2.166785 9.472290 46 H 7.318692 4.048892 8.898930 2.148982 6.977353 47 H 10.750869 5.085911 13.248463 3.414307 10.791210 48 H 9.363683 5.911745 11.191078 3.414182 8.700735 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737460 4.919907 6.828975 6.155793 7.016891 34 H 7.088875 6.485709 8.300284 7.790058 8.618190 35 H 6.265270 4.727609 7.209808 5.916495 7.067706 36 H 7.719051 6.400118 8.782350 7.643947 8.757384 37 H 6.542021 5.591775 7.647028 6.848312 7.788462 38 H 6.968473 5.261086 7.813468 6.331177 7.543007 39 H 8.871366 7.075461 9.757755 8.151956 9.444714 40 H 11.180754 10.266056 12.418308 11.598640 12.618269 41 H 11.281332 9.550889 12.218188 10.634130 11.930882 42 H 9.191299 8.490154 10.293113 9.670335 10.518881 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628213 8.115842 10.317743 8.917047 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562720 40 H 13.977863 4.505864 6.160836 4.659637 6.480032 41 H 13.078831 5.804860 6.626886 6.134029 5.586656 42 H 11.782951 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723458 5.438742 5.937392 44 H 10.961298 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867136 5.949241 7.117126 6.727743 46 H 4.607560 5.584861 4.428599 5.976729 3.873363 47 H 2.679847 8.980372 7.719587 9.141905 8.228048 48 H 2.681615 8.062941 6.639347 8.306965 6.133112 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386982 4.711029 43 H 6.827229 5.587350 6.720143 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027512 6.749934 7.501763 9.376935 11.219754 46 H 5.571644 4.981997 4.346224 6.057604 9.511341 47 H 9.767185 8.559490 8.845145 10.815275 13.320749 48 H 7.890374 7.263308 6.407471 8.122901 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916974 4.170808 9.359748 0.000000 45 H 11.718431 9.246671 2.269489 10.116223 0.000000 46 H 8.533416 7.937014 4.799436 7.367485 4.300682 47 H 13.268791 11.107443 4.719933 11.245516 2.456075 48 H 10.577494 10.065089 6.354231 8.869335 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062586498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2344 1799. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3378 1640. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000001076 -0.000000823 2 9 0.000000174 -0.000001114 -0.000000277 3 9 -0.000000001 -0.000000010 -0.000000106 4 8 -0.000000097 0.000000514 0.000000211 5 7 -0.000000150 -0.000000488 0.000001063 6 7 0.000000130 0.000000034 -0.000000534 7 7 -0.000000298 0.000000004 0.000001437 8 7 -0.000000348 -0.000000602 0.000001953 9 7 -0.000000232 0.000001496 0.000000090 10 6 -0.000000026 -0.000000063 0.000000022 11 6 0.000000148 -0.000000204 -0.000000651 12 6 -0.000000050 -0.000000555 0.000000478 13 6 -0.000000010 -0.000000064 -0.000000027 14 6 0.000000169 0.000000353 -0.000001072 15 6 0.000000112 -0.000000376 -0.000000573 16 6 0.000000127 -0.000000564 -0.000000171 17 6 -0.000000048 0.000000480 0.000000134 18 6 0.000000182 -0.000000254 -0.000000489 19 6 0.000000111 -0.000000575 -0.000000166 20 6 -0.000000059 0.000000514 0.000000059 21 6 -0.000000134 -0.000000945 0.000001413 22 6 0.000000231 -0.000000855 -0.000000729 23 6 0.000000019 -0.000000019 -0.000000077 24 6 0.000000064 0.000000120 -0.000000426 25 6 -0.000000335 -0.000000075 0.000001857 26 6 0.000000018 -0.000000136 -0.000000491 27 6 -0.000000075 0.000000704 -0.000000153 28 6 0.000000034 0.000000173 -0.000000205 29 6 -0.000000270 0.000001091 -0.000000166 30 6 -0.000000131 0.000000831 -0.000000153 31 6 0.000000166 0.000001315 -0.000000167 32 1 0.000000228 -0.000000604 -0.000000792 33 1 -0.000000037 -0.000000551 0.000000524 34 1 0.000000059 -0.000001037 0.000000327 35 1 0.000000096 0.000000756 -0.000000919 36 1 0.000000168 0.000000457 -0.000001093 37 1 0.000000276 0.000000236 -0.000001525 38 1 -0.000000184 0.000000510 0.000000641 39 1 -0.000000149 0.000000887 0.000000206 40 1 0.000000165 -0.000000985 -0.000000296 41 1 -0.000000140 0.000000931 0.000000153 42 1 -0.000000106 -0.000001344 0.000001283 43 1 0.000000268 -0.000001167 -0.000000792 44 1 -0.000000480 0.000000286 0.000002234 45 1 0.000000211 -0.000000589 -0.000000679 46 1 -0.000000064 0.000000929 -0.000000148 47 1 0.000000133 0.000000045 -0.000000434 48 1 -0.000000172 0.000001583 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000033 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= 3.18D-12 DEPred=-1.26D-11 R=-2.52D-01 Trust test=-2.52D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00243 0.00306 0.00475 0.00618 Eigenvalues --- 0.00692 0.00957 0.01231 0.01404 0.01460 Eigenvalues --- 0.01749 0.01839 0.01917 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02131 Eigenvalues --- 0.02140 0.02149 0.02162 0.02184 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02256 0.02384 Eigenvalues --- 0.02445 0.02552 0.02846 0.03022 0.03806 Eigenvalues --- 0.04752 0.04889 0.05186 0.05525 0.05604 Eigenvalues --- 0.05612 0.05826 0.05973 0.06426 0.07134 Eigenvalues --- 0.07946 0.08126 0.08263 0.09419 0.12399 Eigenvalues --- 0.14284 0.15183 0.15275 0.15983 0.15998 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16011 Eigenvalues --- 0.16016 0.16091 0.16122 0.16315 0.17311 Eigenvalues --- 0.18096 0.18717 0.20056 0.20968 0.21955 Eigenvalues --- 0.22393 0.22689 0.23020 0.23961 0.24075 Eigenvalues --- 0.24208 0.24412 0.24787 0.24970 0.25012 Eigenvalues --- 0.25227 0.25608 0.25766 0.26068 0.26467 Eigenvalues --- 0.27032 0.27519 0.28221 0.29127 0.30786 Eigenvalues --- 0.31624 0.31855 0.33074 0.34275 0.34432 Eigenvalues --- 0.34537 0.34661 0.34705 0.34843 0.35172 Eigenvalues --- 0.35254 0.35436 0.35490 0.35528 0.35552 Eigenvalues --- 0.35632 0.35701 0.35768 0.35977 0.36125 Eigenvalues --- 0.36138 0.40758 0.41022 0.41427 0.41933 Eigenvalues --- 0.42320 0.42933 0.43942 0.44337 0.45387 Eigenvalues --- 0.45626 0.46147 0.46558 0.46901 0.47159 Eigenvalues --- 0.47247 0.48000 0.49102 0.49351 0.50829 Eigenvalues --- 0.51511 0.53111 0.53555 0.54798 0.59494 Eigenvalues --- 0.62400 0.63610 1.25553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.56490686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54672 0.45328 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 0.00000 -0.00000 0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 -0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 -0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.865067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798316 2.573599 2 9 0 -3.572328 -1.095905 1.759671 3 9 0 -7.055160 -1.116412 -1.391831 4 8 0 -0.881664 0.251764 -1.296565 5 7 0 -2.100864 2.061816 0.695094 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783324 2.763934 -0.428294 8 7 0 -3.431126 3.812778 0.715471 9 7 0 8.647341 1.037877 -1.643443 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253545 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941465 15 6 0 0.474557 -1.415532 0.869730 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549151 -0.280414 -1.777048 18 6 0 2.658456 -1.001097 1.070194 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888647 -0.493087 -2.102011 21 6 0 -3.084930 2.704288 1.356072 22 6 0 2.416299 -1.385624 2.367690 23 6 0 -5.756778 -0.905730 -1.099519 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799153 -0.368155 26 6 0 5.139255 -0.614032 1.258911 27 6 0 4.010806 -0.107267 -0.819304 28 6 0 6.345905 -0.201182 0.711865 29 6 0 5.213343 0.307454 -1.376599 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636226 0.691124 -1.182596 32 1 0 -1.540983 -2.026096 1.019282 33 1 0 -0.359507 1.019337 1.139400 34 1 0 -1.841209 0.425661 1.925553 35 1 0 -0.158878 -2.148443 -1.712437 36 1 0 -1.805014 -2.721182 -1.371814 37 1 0 -0.415314 -3.518361 -0.614472 38 1 0 -1.052803 1.212435 -1.364473 39 1 0 -2.850140 0.033510 -2.542591 40 1 0 -6.007877 -1.435809 0.984259 41 1 0 -5.258277 -0.344639 -3.109981 42 1 0 -3.504670 2.338151 2.282324 43 1 0 3.104593 -1.445417 3.197567 44 1 0 -2.617169 4.566069 -1.130060 45 1 0 5.127254 -0.977147 2.280966 46 1 0 3.098134 -0.075135 -1.402090 47 1 0 7.255172 -0.238652 1.301733 48 1 0 5.246831 0.666025 -2.399651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802187 7 N 6.021776 4.783940 6.616475 2.806757 1.362279 8 N 7.242200 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862913 15.851588 9.567666 11.047222 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743289 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040745 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182516 5.224101 6.603763 25 C 7.163260 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739259 12.489299 6.597842 7.739339 27 C 4.998041 8.070467 11.126624 4.928786 6.659642 28 C 6.106560 10.013480 13.596019 7.515098 8.744675 29 C 6.318789 9.433644 12.350863 6.095787 7.801751 30 C 6.798241 10.333818 13.540945 7.306322 8.779784 31 C 8.226542 11.725276 14.803641 8.529974 10.010766 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478418 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946027 5.489966 3.113943 5.218880 37 H 3.806422 4.633744 7.103605 3.859608 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943786 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242426 6.757206 44 H 8.098456 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715996 12.724781 7.100425 7.999748 46 H 4.926663 7.452098 10.206554 3.994594 5.999526 47 H 6.805867 10.871032 14.588055 8.555685 9.653785 48 H 7.141062 9.908680 12.471238 6.240742 8.094091 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642116 12.615622 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050989 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290695 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051684 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700526 8.589657 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662783 4.163408 26 C 3.756076 7.885393 9.661438 4.843463 6.865995 27 C 2.839149 6.478320 8.550124 4.846445 5.619280 28 C 4.892882 8.727900 10.568927 3.518430 7.961462 29 C 4.227275 7.475756 9.559858 3.520947 6.910811 30 C 5.089623 8.551520 10.529235 2.596307 7.988908 31 C 6.487795 9.674370 11.654769 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426975 2.165717 34 H 4.051308 3.318353 3.932517 11.096046 2.198730 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049371 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600917 6.122090 5.853166 15.093024 4.741138 41 H 7.618098 5.378658 5.937733 14.050919 4.728058 42 H 6.403147 3.239100 2.152896 12.836422 4.033929 43 H 3.363211 7.399814 8.747859 7.766865 5.879751 44 H 7.109315 2.106054 2.153128 11.815282 5.000955 45 H 4.119027 8.312152 9.931768 5.643786 7.164707 46 H 2.457039 5.730377 7.888672 5.664870 4.831843 47 H 5.859345 9.680027 11.443545 3.498818 8.942899 48 H 4.855042 7.596746 9.742329 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717976 8.379654 6.637368 4.749028 27 C 5.235703 5.800040 7.084968 5.411810 4.131518 28 C 7.387082 7.837564 9.481633 7.716441 5.997690 29 C 6.600337 7.063827 8.354734 6.686953 5.520034 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946678 9.316511 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907990 8.652047 6.940962 4.881737 46 H 4.579954 5.191921 6.236097 4.654921 3.720348 47 H 8.327714 8.744628 10.467189 8.689950 6.895535 48 H 7.060017 7.484258 8.597883 7.016988 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352056 6.840912 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956724 4.416602 7.272375 5.641806 5.158814 26 C 9.162225 9.209601 2.517896 10.531438 10.576826 27 C 8.138292 7.622349 2.489575 9.448133 8.999692 28 C 10.356833 10.203583 3.790191 11.719908 11.585261 29 C 9.459652 8.791318 3.771811 10.753238 10.159591 30 C 10.498890 10.024470 4.287608 11.829375 11.404248 31 C 11.845391 11.243217 5.719867 13.162128 12.614282 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420540 5.399416 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289903 9.603798 2.749820 10.659576 10.943632 46 H 7.373684 6.661016 2.676362 8.640308 8.028277 47 H 11.289510 11.234502 4.665268 12.660542 12.614378 48 H 9.794305 8.868635 4.638838 11.034998 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808633 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934610 0.000000 26 C 8.868929 3.039611 11.152166 1.406588 9.066601 27 C 7.936407 3.785970 9.804170 1.406209 7.702162 28 C 9.889257 4.425659 12.257750 2.431607 9.869681 29 C 9.059450 4.970882 11.040478 2.431449 8.628016 30 C 9.982941 5.237013 12.215371 2.813405 9.676541 31 C 11.200037 6.645679 13.488120 4.245679 10.739941 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872678 6.152168 4.639154 3.882418 34 H 2.657685 4.647861 5.123996 6.047186 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632482 5.965932 5.385465 7.644048 38 H 3.708980 5.719582 5.165676 5.633064 3.180315 39 H 4.731570 7.338949 3.378339 7.478494 4.354884 40 H 5.081561 8.537162 2.164755 10.008283 6.384889 41 H 5.827952 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995117 5.199193 8.199055 3.155421 43 H 7.676024 1.079824 9.863067 2.953293 8.538014 44 H 3.141000 8.543577 6.308618 8.499104 1.081058 45 H 9.047008 2.742928 11.397146 2.166785 9.472312 46 H 7.318669 4.048891 8.898927 2.148982 6.977328 47 H 10.750885 5.085911 13.248465 3.414307 10.791229 48 H 9.363664 5.911744 11.191075 3.414182 8.700714 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737470 4.919897 6.828982 6.155785 7.016891 34 H 7.088882 6.485702 8.300290 7.790051 8.618189 35 H 6.265265 4.727615 7.209803 5.916500 7.067706 36 H 7.719046 6.400123 8.782346 7.643952 8.757384 37 H 6.542013 5.591784 7.647021 6.848320 7.788462 38 H 6.968479 5.261079 7.813473 6.331171 7.543007 39 H 8.871368 7.075458 9.757756 8.151954 9.444713 40 H 11.180756 10.266054 12.418310 11.598638 12.618269 41 H 11.281333 9.550887 12.218188 10.634128 11.930882 42 H 9.191310 8.490143 10.293123 9.670325 10.518881 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628226 8.115829 10.317755 8.917034 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804859 6.626886 6.134029 5.586655 42 H 11.782950 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438742 5.937392 44 H 10.961298 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949258 7.117139 6.727733 46 H 4.607560 5.584863 4.428580 5.976714 3.873376 47 H 2.679847 8.980371 7.719599 9.141915 8.228041 48 H 2.681615 8.062942 6.639332 8.306954 6.133122 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386983 4.711028 43 H 6.827229 5.587350 6.720143 8.402112 9.377416 44 H 7.336353 8.394761 3.707971 4.753274 7.210394 45 H 8.027503 6.749918 7.501773 9.376937 11.219758 46 H 5.571655 4.982014 4.346208 6.057599 9.511337 47 H 9.767178 8.559479 8.845154 10.815277 13.320752 48 H 7.890382 7.263321 6.407460 8.122896 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718432 9.246692 2.269492 10.116246 0.000000 46 H 8.533412 7.936993 4.799434 7.367459 4.300682 47 H 13.268793 11.107459 4.719934 11.245535 2.456075 48 H 10.577491 10.065071 6.354230 8.869312 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062772033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000245 -0.000001117 -0.000000780 2 9 0.000000185 -0.000001121 -0.000000254 3 9 0.000000043 -0.000000000 -0.000000097 4 8 -0.000000090 0.000000499 0.000000190 5 7 -0.000000136 -0.000000570 0.000001112 6 7 0.000000091 0.000000011 -0.000000430 7 7 -0.000000272 0.000000071 0.000001340 8 7 -0.000000281 -0.000000645 0.000001903 9 7 -0.000000181 0.000001515 0.000000069 10 6 0.000000038 -0.000000072 0.000000029 11 6 0.000000143 -0.000000196 -0.000000610 12 6 -0.000000003 -0.000000607 0.000000481 13 6 0.000000033 -0.000000057 0.000000003 14 6 0.000000172 0.000000353 -0.000001067 15 6 0.000000215 -0.000000319 -0.000000688 16 6 0.000000057 -0.000000586 -0.000000142 17 6 -0.000000104 0.000000485 0.000000051 18 6 0.000000098 -0.000000237 -0.000000613 19 6 0.000000086 -0.000000569 -0.000000216 20 6 -0.000000089 0.000000505 0.000000083 21 6 -0.000000213 -0.000000826 0.000001411 22 6 0.000000257 -0.000000851 -0.000000725 23 6 0.000000019 -0.000000019 -0.000000064 24 6 0.000000055 0.000000114 -0.000000418 25 6 -0.000000403 -0.000000053 0.000001931 26 6 0.000000151 -0.000000096 -0.000000523 27 6 -0.000000029 0.000000733 -0.000000221 28 6 0.000000051 0.000000266 -0.000000439 29 6 -0.000000059 0.000001079 -0.000000047 30 6 -0.000000075 0.000000834 -0.000000138 31 6 -0.000000196 0.000001191 -0.000000009 32 1 0.000000219 -0.000000603 -0.000000791 33 1 -0.000000050 -0.000000547 0.000000518 34 1 0.000000044 -0.000001037 0.000000336 35 1 0.000000098 0.000000760 -0.000000923 36 1 0.000000158 0.000000453 -0.000001100 37 1 0.000000275 0.000000234 -0.000001526 38 1 -0.000000187 0.000000523 0.000000649 39 1 -0.000000132 0.000000894 0.000000204 40 1 0.000000178 -0.000000983 -0.000000299 41 1 -0.000000132 0.000000934 0.000000161 42 1 -0.000000102 -0.000001356 0.000001289 43 1 0.000000302 -0.000001174 -0.000000748 44 1 -0.000000472 0.000000257 0.000002253 45 1 0.000000191 -0.000000573 -0.000000640 46 1 -0.000000066 0.000000898 -0.000000147 47 1 0.000000060 0.000000065 -0.000000441 48 1 -0.000000192 0.000001539 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000016 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= -4.73D-11 DEPred=-5.87D-12 R= 8.06D+00 Trust test= 8.06D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00242 0.00318 0.00483 0.00602 Eigenvalues --- 0.00698 0.00955 0.01224 0.01401 0.01461 Eigenvalues --- 0.01749 0.01832 0.01914 0.01998 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02131 Eigenvalues --- 0.02140 0.02149 0.02162 0.02183 0.02193 Eigenvalues --- 0.02202 0.02227 0.02234 0.02256 0.02377 Eigenvalues --- 0.02445 0.02555 0.02845 0.03009 0.03806 Eigenvalues --- 0.04754 0.04880 0.05187 0.05526 0.05603 Eigenvalues --- 0.05612 0.05823 0.05943 0.06430 0.07119 Eigenvalues --- 0.07931 0.08129 0.08261 0.09411 0.12381 Eigenvalues --- 0.14261 0.15109 0.15273 0.15980 0.15998 Eigenvalues --- 0.16001 0.16004 0.16006 0.16008 0.16011 Eigenvalues --- 0.16014 0.16087 0.16118 0.16316 0.17314 Eigenvalues --- 0.18114 0.18701 0.19946 0.20726 0.21956 Eigenvalues --- 0.22391 0.22680 0.22995 0.23939 0.24063 Eigenvalues --- 0.24193 0.24417 0.24775 0.24948 0.25011 Eigenvalues --- 0.25224 0.25583 0.25767 0.26063 0.26478 Eigenvalues --- 0.27050 0.27523 0.28193 0.29102 0.30780 Eigenvalues --- 0.31631 0.31862 0.32910 0.34259 0.34430 Eigenvalues --- 0.34538 0.34662 0.34706 0.34837 0.35169 Eigenvalues --- 0.35251 0.35436 0.35475 0.35525 0.35553 Eigenvalues --- 0.35635 0.35713 0.35768 0.35979 0.36112 Eigenvalues --- 0.36139 0.40643 0.41015 0.41348 0.41920 Eigenvalues --- 0.42358 0.42931 0.43970 0.44296 0.45392 Eigenvalues --- 0.45642 0.46169 0.46578 0.46931 0.47144 Eigenvalues --- 0.47267 0.48007 0.49053 0.49430 0.50838 Eigenvalues --- 0.51508 0.53162 0.53518 0.54797 0.59457 Eigenvalues --- 0.62425 0.63573 1.25482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.87692804D-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= 9.18618323D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 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0.00000 0.00000 0.00000 3.13872 D30 -0.90958 -0.00000 0.00000 0.00000 0.00000 -0.90958 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80530 -0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24238 -0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 -0.00000 0.00000 0.00000 0.00000 1.18469 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92652 D38 -0.87883 -0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 -0.00000 -0.00000 1.15574 D40 -0.93024 0.00000 0.00000 -0.00000 -0.00000 -0.93024 D41 -3.03004 -0.00000 0.00000 -0.00000 -0.00000 -3.03004 D42 -3.08074 -0.00000 0.00000 -0.00000 -0.00000 -3.08074 D43 1.11647 -0.00000 0.00000 -0.00000 -0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 -0.00000 -0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 -0.00000 -0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 -0.00000 -0.00000 -3.05777 D47 1.12562 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.625434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798327 2.573592 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055162 -1.116405 -1.391830 4 8 0 -0.881664 0.251766 -1.296565 5 7 0 -2.100863 2.061813 0.695100 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783323 2.763935 -0.428286 8 7 0 -3.431122 3.812777 0.715483 9 7 0 8.647342 1.037876 -1.643443 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253540 12 6 0 -1.421190 0.808181 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554460 -0.941473 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549153 -0.280408 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327562 -1.112582 0.206104 20 6 0 -4.888649 -0.493078 -2.102010 21 6 0 -3.084927 2.704285 1.356081 22 6 0 2.416299 -1.385632 2.367685 23 6 0 -5.756779 -0.905724 -1.099519 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799155 -0.368144 26 6 0 5.139248 -0.613995 1.258923 27 6 0 4.010812 -0.107303 -0.819317 28 6 0 6.345898 -0.201146 0.711877 29 6 0 5.213350 0.307418 -1.376612 30 6 0 6.392705 0.264631 -0.614116 31 6 0 7.636226 0.691123 -1.182597 32 1 0 -1.540983 -2.026099 1.019276 33 1 0 -0.359506 1.019333 1.139402 34 1 0 -1.841209 0.425654 1.925554 35 1 0 -0.158879 -2.148439 -1.712444 36 1 0 -1.805015 -2.721178 -1.371823 37 1 0 -0.415315 -3.518360 -0.614483 38 1 0 -1.052802 1.212439 -1.364470 39 1 0 -2.850142 0.033519 -2.542590 40 1 0 -6.007877 -1.435810 0.984257 41 1 0 -5.258280 -0.344626 -3.109979 42 1 0 -3.504667 2.338145 2.282332 43 1 0 3.104592 -1.445433 3.197562 44 1 0 -2.617166 4.566073 -1.130046 45 1 0 5.127241 -0.977078 2.280990 46 1 0 3.098145 -0.075197 -1.402113 47 1 0 7.255159 -0.238586 1.301756 48 1 0 5.246843 0.665961 -2.399674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802185 7 N 6.021777 4.783942 6.616475 2.806757 1.362279 8 N 7.242201 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862913 15.851588 9.567667 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743290 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923442 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603761 25 C 7.163260 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739252 12.489297 6.597836 7.739318 27 C 4.998042 8.070472 11.126627 4.928795 6.659661 28 C 6.106560 10.013474 13.596017 7.515093 8.744657 29 C 6.318789 9.433648 12.350866 6.095794 7.801769 30 C 6.798241 10.333818 13.540946 7.306322 8.779784 31 C 8.226543 11.725276 14.803642 8.529975 10.010766 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351902 3.896308 7.469961 2.606864 2.077617 34 H 3.478419 2.310725 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489968 3.113943 5.218880 37 H 3.806422 4.633744 7.103606 3.859607 5.974480 38 H 5.276017 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498988 42 H 5.943786 3.474262 6.167609 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242428 6.757208 44 H 8.098457 6.428130 7.214908 4.653271 3.141503 45 H 4.459626 8.715985 12.724778 7.100415 7.999712 46 H 4.926664 7.452109 10.206560 3.994613 5.999567 47 H 6.805867 10.871023 14.588051 8.555677 9.653756 48 H 7.141063 9.908688 12.471243 6.240754 8.094122 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642117 12.615621 0.000000 10 C 3.241514 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542539 14 C 3.050990 5.430213 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953579 2.585484 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259846 3.879737 20 C 6.870976 4.801306 5.348181 13.630009 3.857804 21 C 6.051682 2.209457 1.326262 12.223755 3.629638 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700524 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662783 4.163408 26 C 3.756077 7.885370 9.661412 4.843463 6.865989 27 C 2.839148 6.478341 8.550147 4.846445 5.619287 28 C 4.892883 8.727881 10.568903 3.518430 7.961456 29 C 4.227274 7.475776 9.559880 3.520947 6.910817 30 C 5.089623 8.551519 10.529233 2.596307 7.988908 31 C 6.487794 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173471 9.426976 2.165717 34 H 4.051307 3.318353 3.932517 11.096046 2.198730 35 H 2.827603 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283500 6.432211 8.038001 10.195577 3.518495 38 H 3.791743 1.953776 4.091988 9.705725 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853167 15.093024 4.741138 41 H 7.618100 5.378658 5.937732 14.050920 4.728058 42 H 6.403145 3.239100 2.152896 12.836421 4.033930 43 H 3.363211 7.399815 8.747860 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815282 5.000956 45 H 4.119030 8.312114 9.931722 5.643786 7.164696 46 H 2.457035 5.730422 7.888719 5.664870 4.831859 47 H 5.859346 9.679996 11.443507 3.498818 8.942891 48 H 4.855040 7.596782 9.742368 3.503369 7.229697 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569063 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717960 8.379650 6.637379 4.749029 27 C 5.235701 5.800055 7.084973 5.411800 4.131518 28 C 7.387083 7.837551 9.481629 7.716450 5.997691 29 C 6.600335 7.063840 8.354739 6.686944 5.520033 30 C 7.569652 7.996582 9.478826 7.745895 6.328445 31 C 8.946677 9.316511 10.778632 9.055798 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094932 7.347584 7.024065 45 H 6.384088 6.907962 8.652039 6.940982 4.881740 46 H 4.579951 5.191952 6.236108 4.654899 3.720346 47 H 8.327716 8.744607 10.467182 8.689964 6.895536 48 H 7.060014 7.484280 8.597892 7.016972 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573874 5.043306 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956726 4.416602 7.272372 5.641807 5.158813 26 C 9.162220 9.209598 2.517896 10.531435 10.576824 27 C 8.138297 7.622354 2.489575 9.448137 8.999696 28 C 10.356828 10.203580 3.790191 11.719905 11.585259 29 C 9.459657 8.791322 3.771811 10.753242 10.159596 30 C 10.498890 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243218 5.719867 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830875 7.113643 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637653 44 H 5.848151 4.977508 7.979138 6.432625 5.630219 45 H 9.289895 9.603792 2.749821 10.659569 10.943628 46 H 7.373695 6.661026 2.676362 8.640316 8.028285 47 H 11.289502 11.234497 4.665269 12.660536 12.614375 48 H 9.794313 8.868643 4.638838 11.035005 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934607 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066576 27 C 7.936428 3.785972 9.804174 1.406209 7.702185 28 C 9.889235 4.425659 12.257748 2.431607 9.869658 29 C 9.059469 4.970883 11.040482 2.431449 8.628038 30 C 9.982940 5.237014 12.215372 2.813406 9.676540 31 C 11.200037 6.645679 13.488121 4.245679 10.739940 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639151 3.882418 34 H 2.657685 4.647861 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572526 36 H 6.206068 5.795437 4.357346 6.425140 6.646285 37 H 7.052039 4.632482 5.965934 5.385467 7.644049 38 H 3.708980 5.719582 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354884 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827951 9.486183 2.145993 9.897101 5.629579 42 H 1.080824 6.995115 5.199193 8.199052 3.155421 43 H 7.676025 1.079824 9.863067 2.953294 8.538015 44 H 3.141000 8.543576 6.308618 8.499101 1.081058 45 H 9.046966 2.742926 11.397141 2.166785 9.472269 46 H 7.318711 4.048893 8.898934 2.148982 6.977376 47 H 10.750852 5.085911 13.248461 3.414307 10.791192 48 H 9.363699 5.911745 11.191082 3.414182 8.700754 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919915 6.828966 6.155800 7.016890 34 H 7.088867 6.485715 8.300277 7.790063 8.618189 35 H 6.265276 4.727603 7.209813 5.916490 7.067706 36 H 7.719056 6.400113 8.782354 7.643943 8.757384 37 H 6.542030 5.591768 7.647035 6.848306 7.788463 38 H 6.968467 5.261093 7.813463 6.331183 7.543007 39 H 8.871365 7.075464 9.757754 8.151959 9.444715 40 H 11.180752 10.266058 12.418307 11.598642 12.618269 41 H 11.281332 9.550891 12.218188 10.634132 11.930883 42 H 9.191287 8.490163 10.293102 9.670343 10.518880 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628200 8.115854 10.317731 8.917058 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605250 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597393 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480032 41 H 13.078832 5.804860 6.626886 6.134028 5.586657 42 H 11.782949 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438743 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949224 7.117112 6.727753 46 H 4.607560 5.584859 4.428617 5.976741 3.873350 47 H 2.679847 8.980373 7.719575 9.141895 8.228055 48 H 2.681615 8.062939 6.639358 8.306974 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711030 43 H 6.827229 5.587349 6.720145 8.402113 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027521 6.749949 7.501753 9.376933 11.219751 46 H 5.571635 4.981981 4.346238 6.057609 9.511345 47 H 9.767191 8.559501 8.845137 10.815273 13.320746 48 H 7.890367 7.263297 6.407482 8.122904 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916974 4.170808 9.359750 0.000000 45 H 11.718430 9.246650 2.269487 10.116201 0.000000 46 H 8.533419 7.937032 4.799437 7.367509 4.300682 47 H 13.268790 11.107426 4.719932 11.245497 2.456074 48 H 10.577496 10.065103 6.354233 8.869355 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061930462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2838 2492. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000001047 -0.000000899 2 9 0.000000175 -0.000001111 -0.000000316 3 9 -0.000000055 -0.000000019 -0.000000117 4 8 -0.000000103 0.000000558 0.000000224 5 7 -0.000000124 -0.000000372 0.000000995 6 7 0.000000131 0.000000075 -0.000000653 7 7 -0.000000376 -0.000000095 0.000001550 8 7 -0.000000433 -0.000000496 0.000001999 9 7 -0.000000129 0.000001531 0.000000044 10 6 -0.000000087 -0.000000060 0.000000040 11 6 0.000000146 -0.000000194 -0.000000664 12 6 -0.000000078 -0.000000494 0.000000497 13 6 -0.000000063 -0.000000077 -0.000000040 14 6 0.000000149 0.000000358 -0.000001058 15 6 -0.000000027 -0.000000444 -0.000000462 16 6 0.000000211 -0.000000541 -0.000000212 17 6 0.000000009 0.000000470 0.000000219 18 6 0.000000263 -0.000000311 -0.000000338 19 6 0.000000130 -0.000000582 -0.000000126 20 6 -0.000000023 0.000000528 0.000000031 21 6 -0.000000054 -0.000001143 0.000001417 22 6 0.000000189 -0.000000846 -0.000000701 23 6 0.000000021 -0.000000018 -0.000000074 24 6 0.000000071 0.000000132 -0.000000453 25 6 -0.000000222 -0.000000116 0.000001769 26 6 0.000000082 -0.000000133 -0.000000468 27 6 -0.000000016 0.000000732 -0.000000187 28 6 0.000000071 0.000000237 -0.000000370 29 6 -0.000000115 0.000001104 -0.000000105 30 6 -0.000000037 0.000000860 -0.000000194 31 6 -0.000000217 0.000001185 0.000000005 32 1 0.000000238 -0.000000597 -0.000000812 33 1 -0.000000061 -0.000000561 0.000000522 34 1 0.000000081 -0.000001030 0.000000303 35 1 0.000000103 0.000000753 -0.000000930 36 1 0.000000180 0.000000462 -0.000001087 37 1 0.000000281 0.000000236 -0.000001526 38 1 -0.000000169 0.000000482 0.000000638 39 1 -0.000000176 0.000000878 0.000000209 40 1 0.000000152 -0.000000988 -0.000000294 41 1 -0.000000146 0.000000932 0.000000143 42 1 -0.000000114 -0.000001332 0.000001282 43 1 0.000000240 -0.000001155 -0.000000827 44 1 -0.000000490 0.000000317 0.000002220 45 1 0.000000199 -0.000000593 -0.000000690 46 1 -0.000000089 0.000000926 -0.000000159 47 1 0.000000084 0.000000039 -0.000000439 48 1 -0.000000194 0.000001562 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002220 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000039 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= 1.32D-11 DEPred=-2.63D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00243 0.00304 0.00476 0.00617 Eigenvalues --- 0.00693 0.00957 0.01227 0.01404 0.01460 Eigenvalues --- 0.01749 0.01838 0.01916 0.01999 0.02018 Eigenvalues --- 0.02082 0.02091 0.02112 0.02127 0.02131 Eigenvalues --- 0.02140 0.02149 0.02162 0.02184 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02256 0.02383 Eigenvalues --- 0.02445 0.02554 0.02845 0.03020 0.03806 Eigenvalues --- 0.04748 0.04886 0.05187 0.05525 0.05604 Eigenvalues --- 0.05611 0.05827 0.05961 0.06427 0.07130 Eigenvalues --- 0.07927 0.08126 0.08260 0.09417 0.12376 Eigenvalues --- 0.14269 0.15161 0.15262 0.15980 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16011 Eigenvalues --- 0.16020 0.16090 0.16119 0.16325 0.17313 Eigenvalues --- 0.18095 0.18703 0.20081 0.20891 0.21955 Eigenvalues --- 0.22393 0.22692 0.23001 0.23955 0.24056 Eigenvalues --- 0.24203 0.24415 0.24794 0.24982 0.25016 Eigenvalues --- 0.25232 0.25608 0.25768 0.26075 0.26461 Eigenvalues --- 0.27041 0.27544 0.28223 0.29117 0.30792 Eigenvalues --- 0.31617 0.31865 0.33067 0.34235 0.34431 Eigenvalues --- 0.34537 0.34662 0.34710 0.34841 0.35168 Eigenvalues --- 0.35251 0.35436 0.35475 0.35527 0.35548 Eigenvalues --- 0.35634 0.35705 0.35769 0.35979 0.36125 Eigenvalues --- 0.36148 0.40683 0.41003 0.41330 0.41927 Eigenvalues --- 0.42299 0.42921 0.43901 0.44372 0.45417 Eigenvalues --- 0.45634 0.46159 0.46591 0.46915 0.47143 Eigenvalues --- 0.47290 0.48024 0.49208 0.49358 0.50768 Eigenvalues --- 0.51512 0.53116 0.53563 0.54810 0.59528 Eigenvalues --- 0.62279 0.63599 1.25447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.94017056D-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= 9.77116043D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00001 -0.00001 -2.78592 D6 -0.70834 0.00000 0.00000 -0.00001 -0.00001 -0.70835 D7 1.41771 0.00000 0.00000 -0.00001 -0.00001 1.41770 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11920 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 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-0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00134 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000330 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.812666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798298 2.573609 2 9 0 -3.572331 -1.095892 1.759674 3 9 0 -7.055155 -1.116426 -1.391836 4 8 0 -0.881660 0.251762 -1.296562 5 7 0 -2.100867 2.061820 0.695088 6 7 0 1.546230 -1.029831 0.246304 7 7 0 -1.783329 2.763933 -0.428304 8 7 0 -3.431134 3.812777 0.715456 9 7 0 8.647340 1.037877 -1.643445 10 6 0 -1.568005 -0.225718 -0.156626 11 6 0 -0.895568 -1.586818 0.253554 12 6 0 -1.421191 0.808192 0.996137 13 6 0 -3.056804 -0.467988 -0.479437 14 6 0 -0.814544 -2.554464 -0.941450 15 6 0 0.474557 -1.415526 0.869739 16 6 0 -3.985490 -0.887736 0.477582 17 6 0 -3.549146 -0.280425 -1.777050 18 6 0 2.658456 -1.001094 1.070198 19 6 0 -5.327560 -1.112582 0.206104 20 6 0 -4.888641 -0.493102 -2.102015 21 6 0 -3.084935 2.704291 1.356062 22 6 0 2.416300 -1.385609 2.367696 23 6 0 -5.756774 -0.905739 -1.099523 24 6 0 3.951664 -0.572756 0.506309 25 6 0 -2.611864 3.799150 -0.368170 26 6 0 5.139267 -0.614089 1.258892 27 6 0 4.010795 -0.107215 -0.819285 28 6 0 6.345916 -0.201239 0.711845 29 6 0 5.213332 0.307508 -1.376581 30 6 0 6.392704 0.264630 -0.614117 31 6 0 7.636224 0.691124 -1.182598 32 1 0 -1.540984 -2.026087 1.019293 33 1 0 -0.359507 1.019346 1.139397 34 1 0 -1.841209 0.425670 1.925553 35 1 0 -0.158877 -2.148449 -1.712425 36 1 0 -1.805013 -2.721187 -1.371799 37 1 0 -0.415313 -3.518361 -0.614452 38 1 0 -1.052804 1.212432 -1.364477 39 1 0 -2.850134 0.033495 -2.542594 40 1 0 -6.007878 -1.435804 0.984257 41 1 0 -5.258268 -0.344661 -3.109988 42 1 0 -3.504674 2.338156 2.282315 43 1 0 3.104593 -1.445393 3.197575 44 1 0 -2.617178 4.566063 -1.130078 45 1 0 5.127274 -0.977252 2.280930 46 1 0 3.098115 -0.075041 -1.402056 47 1 0 7.255192 -0.238753 1.301697 48 1 0 5.246811 0.666121 -2.399619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674960 4.289109 6.324006 0.000000 5 N 5.155355 3.642759 6.245116 2.954563 0.000000 6 N 2.575861 5.338007 8.756416 3.149216 4.802189 7 N 6.021774 4.783934 6.616474 2.806757 1.362278 8 N 7.242198 5.020494 6.470800 4.819633 2.199063 9 N 9.388162 12.862913 15.851582 9.567661 11.047223 10 C 3.913737 2.906326 5.694551 1.413687 2.498436 11 C 2.854354 3.110380 6.392894 2.404876 3.867849 12 C 3.743287 2.972528 6.414679 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126607 6.419970 2.829401 5.063887 15 C 1.768499 4.155894 7.867703 3.051563 4.330732 16 C 5.261371 1.363008 3.601369 3.752307 3.506992 17 C 6.304469 3.629592 3.624829 2.762168 3.700687 18 C 2.554216 6.269535 10.021435 4.438876 5.672152 19 C 6.561749 2.344075 2.353298 4.887276 4.552744 20 C 7.443157 4.124157 2.363614 4.154452 4.703519 21 C 6.040742 3.852512 6.157229 4.231517 1.348350 22 C 1.725421 6.026386 10.193871 5.194643 5.923444 23 C 7.528236 3.603187 1.347453 5.014516 5.039116 24 C 4.000362 7.645593 11.182513 5.224097 6.603768 25 C 7.163258 5.423251 6.704746 4.054563 2.099989 26 C 4.729097 8.739270 12.489300 6.597848 7.739373 27 C 4.998040 8.070459 11.126615 4.928770 6.659613 28 C 6.106559 10.013489 13.596019 7.515102 8.744704 29 C 6.318787 9.433636 12.350854 6.095772 7.801726 30 C 6.798239 10.333819 13.540940 7.306317 8.779786 31 C 8.226541 11.725276 14.803636 8.529969 10.010767 32 H 2.780861 2.353677 6.086633 3.314587 4.138787 33 H 3.351899 3.896307 7.469964 2.606861 2.077618 34 H 3.478415 2.310725 6.369330 3.366453 2.063602 35 H 4.396069 4.981466 6.980436 2.540939 5.224347 36 H 4.792159 3.946025 5.489958 3.113947 5.218879 37 H 3.806423 4.633745 7.103599 3.859609 5.974479 38 H 5.276016 4.629978 6.438365 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339898 3.893339 40 H 6.955276 2.578507 2.616221 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774823 5.498994 42 H 5.943782 3.474251 6.167612 4.903224 2.136897 43 H 2.457794 6.838934 11.153089 6.242421 6.757203 44 H 8.098454 6.428119 7.214904 4.653271 3.141503 45 H 4.459625 8.716015 12.724785 7.100438 7.999805 46 H 4.926661 7.452081 10.206540 3.994563 5.999466 47 H 6.805867 10.871047 14.588058 8.555694 9.653830 48 H 7.141060 9.908666 12.471225 6.240720 8.094044 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642119 12.615626 0.000000 10 C 3.241514 3.009682 4.532242 10.400028 0.000000 11 C 2.504529 4.492448 5.983149 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411314 1.555438 13 C 4.693644 3.474143 4.460139 11.857889 1.542538 14 C 3.050987 5.430213 7.080511 10.145194 2.570352 15 C 1.298428 4.924515 6.527893 8.895485 2.577039 16 C 5.538376 4.359453 4.739064 12.953576 2.585483 17 C 5.533392 3.768997 4.793831 12.268253 2.560017 18 C 1.384440 6.012520 7.770606 6.883893 4.468700 19 C 6.874405 5.290691 5.302361 14.259843 3.879736 20 C 6.870971 4.801307 5.348183 13.630002 3.857804 21 C 6.051687 2.209456 1.326262 12.223758 3.629635 22 C 2.320325 6.532474 7.996600 7.796691 4.857185 23 C 7.427012 5.450256 5.564813 14.544827 4.347098 24 C 2.462242 6.700533 8.589665 5.409709 5.570159 25 C 6.402060 1.327313 1.358541 11.662788 4.163407 26 C 3.756074 7.885430 9.661482 4.843462 6.866005 27 C 2.839151 6.478289 8.550092 4.846444 5.619268 28 C 4.892881 8.727933 10.568966 3.518430 7.961469 29 C 4.227276 7.475729 9.559829 3.520947 6.910800 30 C 5.089623 8.551524 10.529240 2.596307 7.988907 31 C 6.487794 9.674373 11.654773 1.164033 9.306506 32 H 3.334806 5.009847 6.144699 10.967223 2.150545 33 H 2.937443 2.743819 4.173473 9.426974 2.165716 34 H 4.051309 3.318353 3.932517 11.096044 2.198731 35 H 2.827599 5.330977 7.220699 9.365196 2.846585 36 H 4.087759 5.565716 7.049368 11.111077 2.785711 37 H 3.283494 6.432211 8.037999 10.195578 3.518494 38 H 3.791746 1.953777 4.091988 9.705724 1.947463 39 H 5.313814 3.614359 5.023487 11.576232 2.721008 40 H 7.600917 6.122086 5.853159 15.093022 4.741138 41 H 7.618093 5.378660 5.937738 14.050910 4.728058 42 H 6.403148 3.239100 2.152896 12.836423 4.033927 43 H 3.363212 7.399811 8.747857 7.766862 5.879749 44 H 7.109319 2.106054 2.153128 11.815287 5.000953 45 H 4.119023 8.312211 9.931840 5.643786 7.164723 46 H 2.457043 5.730311 7.888604 5.664870 4.831819 47 H 5.859343 9.680077 11.443606 3.498817 8.942912 48 H 4.855045 7.596695 9.742272 3.503369 7.229669 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545817 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853120 4.508256 17 C 3.587686 3.661126 1.400493 3.653427 4.948145 18 C 3.693381 4.463466 5.945568 4.303652 2.231894 19 C 4.457545 4.424165 2.458007 4.874752 5.847799 20 C 4.763355 4.828573 2.447247 4.711092 6.200490 21 C 4.941909 2.548094 3.665133 6.171526 5.466204 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091759 5.111421 2.804633 5.212381 6.554949 24 C 4.958615 5.569068 7.078227 5.360962 3.596194 25 C 5.686903 3.496408 4.291716 6.627776 6.184760 26 C 6.194847 6.718001 8.379661 6.637351 4.749027 27 C 5.235705 5.800017 7.084957 5.411825 4.131520 28 C 7.387080 7.837585 9.481638 7.716427 5.997690 29 C 6.600338 7.063807 8.354724 6.686966 5.520035 30 C 7.569651 7.996583 9.478822 7.745893 6.328445 31 C 8.946677 9.316511 10.778629 9.055798 7.742063 32 H 1.093561 2.836904 2.640374 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782072 1.089290 2.839063 4.260862 3.141261 35 H 2.173296 4.203745 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453358 37 H 2.171391 4.724918 4.037385 1.093349 2.723345 38 H 3.237059 2.423142 2.761001 3.798055 3.772363 39 H 3.776796 3.894181 2.133264 3.661259 4.979684 40 H 5.166473 5.106207 3.433352 5.650705 6.483478 41 H 5.647081 5.736941 3.432412 5.415945 7.060472 42 H 5.131153 2.887204 3.962614 6.447262 5.649759 43 H 4.968757 5.514318 7.241447 5.806996 3.512378 44 H 6.537303 4.480265 5.094926 7.347583 7.024066 45 H 6.384078 6.908032 8.652059 6.940932 4.881733 46 H 4.579958 5.191874 6.236077 4.654954 3.720351 47 H 8.327710 8.744660 10.467198 8.689929 6.895534 48 H 7.060020 7.484223 8.597868 7.017012 6.147875 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867351 0.000000 19 C 1.387590 2.790723 8.033402 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805967 4.352058 6.840917 4.573870 5.043310 22 C 6.693529 7.347578 1.374771 8.044526 8.610288 23 C 2.371714 2.392421 8.690965 1.389845 1.388854 24 C 7.943454 7.846103 1.474391 9.299760 9.217412 25 C 4.956718 4.416602 7.272381 5.641800 5.158814 26 C 9.162233 9.209603 2.517896 10.531444 10.576826 27 C 8.138283 7.622337 2.489575 9.448124 8.999681 28 C 10.356839 10.203584 3.790191 11.719913 11.585260 29 C 9.459644 8.791306 3.771810 10.753229 10.159581 30 C 10.498889 10.024464 4.287608 11.829373 11.404242 31 C 11.845389 11.243211 5.719866 13.162125 12.614276 32 H 2.750437 3.859998 4.323020 3.979186 4.826946 33 H 4.150026 4.513187 3.632502 5.486137 5.771248 34 H 2.901655 4.138223 4.797319 4.180595 5.133449 35 H 4.585683 3.871384 4.122715 5.609728 5.026193 36 H 3.396503 3.027135 5.370719 4.181593 3.873801 37 H 4.567154 4.653684 4.315407 5.530936 5.601401 38 H 4.050252 2.937782 4.959919 5.113311 4.262212 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155725 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727550 4.830878 7.113649 4.420539 5.399420 43 H 7.614370 8.389058 2.218597 8.953260 9.637650 44 H 5.848143 4.977508 7.979146 6.432617 5.630218 45 H 9.289917 9.603803 2.749819 10.659586 10.943636 46 H 7.373668 6.660997 2.676362 8.640293 8.028261 47 H 11.289521 11.234506 4.665269 12.660550 12.614381 48 H 9.794292 8.868619 4.638838 11.034985 10.205868 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808639 2.546141 9.845981 0.000000 25 C 2.096542 7.723285 5.706253 7.934619 0.000000 26 C 8.868968 3.039611 11.152169 1.406588 9.066644 27 C 7.936377 3.785968 9.804161 1.406209 7.702130 28 C 9.889291 4.425659 12.257752 2.431607 9.869720 29 C 9.059423 4.970880 11.040469 2.431449 8.627986 30 C 9.982945 5.237011 12.215367 2.813405 9.676547 31 C 11.200040 6.645677 13.488116 4.245678 10.739945 32 H 4.987352 4.229480 4.849479 5.704779 6.083192 33 H 3.211533 3.872678 6.152170 4.639158 3.882419 34 H 2.657685 4.647860 5.124001 6.047188 4.151559 35 H 6.444107 4.884757 5.766838 4.929720 6.572526 36 H 6.206065 5.795436 4.357338 6.425136 6.646283 37 H 7.052036 4.632480 5.965928 5.385460 7.644047 38 H 3.708980 5.719583 5.165673 5.633067 3.180315 39 H 4.731575 7.338946 3.378339 7.478489 4.354888 40 H 5.081557 8.537166 2.164755 10.008284 6.384882 41 H 5.827957 9.486179 2.145993 9.897094 5.629582 42 H 1.080824 6.995117 5.199196 8.199060 3.155421 43 H 7.676022 1.079824 9.863068 2.953292 8.538012 44 H 3.141001 8.543579 6.308614 8.499112 1.081058 45 H 9.047073 2.742930 11.397152 2.166784 9.472381 46 H 7.318607 4.048888 8.898912 2.148983 6.977258 47 H 10.750939 5.085912 13.248470 3.414307 10.791288 48 H 9.363614 5.911741 11.191062 3.414182 8.700657 26 27 28 29 30 26 C 0.000000 27 C 2.418510 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832049 6.155054 8.101098 7.537019 8.417768 33 H 5.737500 4.919870 6.829007 6.155761 7.016891 34 H 7.088905 6.485680 8.300308 7.790032 8.618188 35 H 6.265247 4.727632 7.209788 5.916515 7.067705 36 H 7.719030 6.400136 8.782332 7.643964 8.757383 37 H 6.541985 5.591807 7.646998 6.848339 7.788460 38 H 6.968500 5.261059 7.813491 6.331153 7.543007 39 H 8.871368 7.075446 9.757756 8.151941 9.444707 40 H 11.180763 10.266047 12.418317 11.598631 12.618269 41 H 11.281331 9.550876 12.218186 10.634116 11.930874 42 H 9.191347 8.490114 10.293155 9.670299 10.518884 43 H 2.930777 4.329791 4.270006 5.333136 5.316469 44 H 9.628270 8.115796 10.317796 8.917003 9.997326 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977615 2.631075 1.779306 0.000000 35 H 8.313092 3.063898 4.267091 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103285 2.482567 4.865170 4.903080 1.774249 38 H 8.706552 4.050764 2.605250 3.473453 3.495096 39 H 10.594610 4.317730 4.553260 4.597399 3.562713 40 H 13.977861 4.505863 6.160837 4.659641 6.480028 41 H 13.078823 5.804856 6.626888 6.134035 5.586646 42 H 11.782952 4.949538 3.596887 2.559687 6.876186 43 H 6.654795 5.163672 4.723455 5.438738 5.937392 44 H 10.961303 7.016725 4.777740 5.204024 7.174053 45 H 4.590679 6.867128 5.949309 7.117179 6.727703 46 H 4.607560 5.584868 4.428523 5.976672 3.873415 47 H 2.679846 8.980369 7.719637 9.141944 8.228018 48 H 2.681615 8.062946 6.639293 8.306922 6.133149 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170380 4.718237 2.451172 0.000000 40 H 4.986710 6.178163 6.089537 4.956699 0.000000 41 H 4.538077 6.305100 4.812200 2.502808 4.302947 42 H 6.468257 7.227324 4.536300 5.386987 4.711025 43 H 6.827230 5.587351 6.720142 8.402108 9.377419 44 H 7.336352 8.394760 3.707971 4.753277 7.210386 45 H 8.027474 6.749870 7.501805 9.376941 11.219770 46 H 5.571684 4.982062 4.346162 6.057579 9.511323 47 H 9.767158 8.559445 8.845180 10.815280 13.320762 48 H 7.890405 7.263357 6.407427 8.122880 11.938875 41 42 43 44 45 41 H 0.000000 42 H 6.272921 0.000000 43 H 10.532540 7.670421 0.000000 44 H 5.916976 4.170809 9.359746 0.000000 45 H 11.718432 9.246755 2.269501 10.116317 0.000000 46 H 8.533396 7.936935 4.799429 7.367387 4.300681 47 H 13.268792 11.107510 4.719937 11.245598 2.456076 48 H 10.577476 10.065023 6.354224 8.869251 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3066247731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2789. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3711 2963. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2287 79. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000187 -0.000001140 -0.000000697 2 9 0.000000138 -0.000001118 -0.000000163 3 9 -0.000000108 -0.000000005 -0.000000160 4 8 -0.000000197 0.000000403 0.000000121 5 7 -0.000000550 -0.000000337 0.000001158 6 7 -0.000000244 -0.000000249 -0.000000137 7 7 -0.000000103 0.000000192 0.000001186 8 7 -0.000000322 -0.000000845 0.000001886 9 7 -0.000000420 0.000001445 0.000000169 10 6 0.000000076 -0.000000224 0.000000201 11 6 0.000000179 -0.000000144 -0.000000628 12 6 0.000000062 -0.000000711 0.000000248 13 6 0.000000050 -0.000000050 -0.000000119 14 6 0.000000194 0.000000313 -0.000001100 15 6 0.000000494 -0.000000111 -0.000001075 16 6 0.000000213 -0.000000565 -0.000000088 17 6 -0.000000153 0.000000550 0.000000012 18 6 0.000000214 -0.000000010 -0.000000582 19 6 -0.000000272 -0.000000573 -0.000000453 20 6 -0.000000177 0.000000482 0.000000086 21 6 -0.000000001 -0.000000724 0.000001463 22 6 0.000000180 -0.000000995 -0.000000713 23 6 0.000000389 -0.000000010 0.000000174 24 6 0.000000083 0.000000096 -0.000000404 25 6 -0.000000322 -0.000000200 0.000002047 26 6 0.000000224 -0.000000030 -0.000000639 27 6 -0.000000085 0.000000724 -0.000000270 28 6 -0.000000185 0.000000265 -0.000000514 29 6 0.000000070 0.000001023 0.000000094 30 6 -0.000000063 0.000000853 -0.000000141 31 6 0.000000111 0.000001276 -0.000000156 32 1 0.000000300 -0.000000651 -0.000000725 33 1 -0.000000027 -0.000000487 0.000000535 34 1 -0.000000047 -0.000001057 0.000000376 35 1 0.000000070 0.000000767 -0.000000875 36 1 0.000000144 0.000000433 -0.000001133 37 1 0.000000267 0.000000204 -0.000001553 38 1 -0.000000136 0.000000644 0.000000643 39 1 -0.000000067 0.000000912 0.000000213 40 1 0.000000259 -0.000000982 -0.000000266 41 1 -0.000000129 0.000000930 0.000000185 42 1 -0.000000164 -0.000001289 0.000001316 43 1 0.000000410 -0.000001181 -0.000000725 44 1 -0.000000503 0.000000265 0.000002269 45 1 0.000000173 -0.000000586 -0.000000541 46 1 -0.000000082 0.000000887 -0.000000160 47 1 0.000000079 0.000000072 -0.000000408 48 1 -0.000000205 0.000001539 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002269 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000071 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= 2.82D-11 DEPred=-1.81D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00242 0.00317 0.00483 0.00596 Eigenvalues --- 0.00700 0.00956 0.01224 0.01403 0.01461 Eigenvalues --- 0.01749 0.01823 0.01914 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02111 0.02127 0.02131 Eigenvalues --- 0.02140 0.02149 0.02162 0.02185 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02256 0.02377 Eigenvalues --- 0.02445 0.02560 0.02844 0.03012 0.03807 Eigenvalues --- 0.04750 0.04881 0.05189 0.05526 0.05604 Eigenvalues --- 0.05612 0.05823 0.05935 0.06429 0.07112 Eigenvalues --- 0.07926 0.08129 0.08270 0.09404 0.12360 Eigenvalues --- 0.14252 0.15065 0.15241 0.15978 0.15998 Eigenvalues --- 0.16001 0.16005 0.16006 0.16008 0.16011 Eigenvalues --- 0.16014 0.16086 0.16118 0.16310 0.17317 Eigenvalues --- 0.18122 0.18663 0.19875 0.20672 0.21957 Eigenvalues --- 0.22394 0.22682 0.22988 0.23929 0.24055 Eigenvalues --- 0.24192 0.24426 0.24770 0.24950 0.25012 Eigenvalues --- 0.25230 0.25580 0.25766 0.26071 0.26473 Eigenvalues --- 0.27057 0.27509 0.28200 0.29109 0.30788 Eigenvalues --- 0.31624 0.31872 0.32866 0.34212 0.34428 Eigenvalues --- 0.34538 0.34659 0.34710 0.34836 0.35171 Eigenvalues --- 0.35250 0.35435 0.35468 0.35525 0.35550 Eigenvalues --- 0.35635 0.35717 0.35770 0.35977 0.36102 Eigenvalues --- 0.36144 0.40629 0.40972 0.41319 0.41922 Eigenvalues --- 0.42356 0.42926 0.43943 0.44300 0.45408 Eigenvalues --- 0.45632 0.46168 0.46599 0.46884 0.47132 Eigenvalues --- 0.47266 0.48010 0.49074 0.49463 0.50804 Eigenvalues --- 0.51513 0.53130 0.53511 0.54790 0.59454 Eigenvalues --- 0.62370 0.63562 1.25463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.91721380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41227 0.58773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91497 0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.621048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798318 2.573599 2 9 0 -3.572328 -1.095905 1.759671 3 9 0 -7.055160 -1.116412 -1.391830 4 8 0 -0.881664 0.251763 -1.296565 5 7 0 -2.100863 2.061816 0.695093 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783323 2.763933 -0.428296 8 7 0 -3.431124 3.812778 0.715469 9 7 0 8.647340 1.037880 -1.643442 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253545 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941464 15 6 0 0.474557 -1.415533 0.869731 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280415 -1.777047 18 6 0 2.658456 -1.001098 1.070195 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888647 -0.493087 -2.102010 21 6 0 -3.084929 2.704289 1.356071 22 6 0 2.416299 -1.385625 2.367690 23 6 0 -5.756778 -0.905730 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799153 -0.368157 26 6 0 5.139255 -0.614034 1.258911 27 6 0 4.010805 -0.107265 -0.819303 28 6 0 6.345905 -0.201184 0.711864 29 6 0 5.213342 0.307458 -1.376598 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691126 -1.182596 32 1 0 -1.540983 -2.026096 1.019282 33 1 0 -0.359506 1.019337 1.139399 34 1 0 -1.841210 0.425661 1.925552 35 1 0 -0.158878 -2.148444 -1.712437 36 1 0 -1.805014 -2.721182 -1.371814 37 1 0 -0.415314 -3.518361 -0.614471 38 1 0 -1.052802 1.212435 -1.364474 39 1 0 -2.850140 0.033510 -2.542591 40 1 0 -6.007877 -1.435808 0.984260 41 1 0 -5.258278 -0.344639 -3.109981 42 1 0 -3.504669 2.338152 2.282323 43 1 0 3.104593 -1.445419 3.197567 44 1 0 -2.617167 4.566069 -1.130062 45 1 0 5.127255 -0.977151 2.280965 46 1 0 3.098132 -0.075130 -1.402089 47 1 0 7.255172 -0.238655 1.301732 48 1 0 5.246830 0.666031 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802186 7 N 6.021777 4.783941 6.616475 2.806757 1.362279 8 N 7.242201 5.020505 6.470801 4.819633 2.199063 9 N 9.388163 12.862912 15.851587 9.567665 11.047220 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762167 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852522 6.157228 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923444 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163260 5.423261 6.704749 4.054562 2.099989 26 C 4.729097 8.739259 12.489299 6.597842 7.739340 27 C 4.998041 8.070466 11.126624 4.928785 6.659639 28 C 6.106560 10.013480 13.596019 7.515098 8.744675 29 C 6.318788 9.433643 12.350862 6.095786 7.801749 30 C 6.798241 10.333818 13.540945 7.306321 8.779783 31 C 8.226542 11.725275 14.803640 8.529974 10.010764 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792158 3.946027 5.489966 3.113943 5.218880 37 H 3.806422 4.633744 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943787 3.474261 6.167609 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242426 6.757207 44 H 8.098457 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715996 12.724781 7.100426 7.999750 46 H 4.926663 7.452097 10.206553 3.994593 5.999522 47 H 6.805867 10.871032 14.588055 8.555685 9.653786 48 H 7.141062 9.908678 12.471237 6.240740 8.094087 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642114 12.615618 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468701 19 C 6.874406 5.290696 5.302368 14.259845 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051684 2.209456 1.326262 12.223753 3.629637 22 C 2.320325 6.532472 7.996599 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662780 4.163408 26 C 3.756076 7.885393 9.661439 4.843463 6.865996 27 C 2.839149 6.478316 8.550121 4.846444 5.619279 28 C 4.892882 8.727900 10.568926 3.518430 7.961462 29 C 4.227275 7.475753 9.559855 3.520946 6.910810 30 C 5.089623 8.551518 10.529233 2.596307 7.988908 31 C 6.487794 9.674367 11.654766 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051308 3.318353 3.932517 11.096045 2.198730 35 H 2.827601 5.330974 7.220698 9.365196 2.846585 36 H 4.087761 5.565716 7.049371 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953775 4.091988 9.705723 1.947463 39 H 5.313819 3.614354 5.023482 11.576238 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618098 5.378658 5.937733 14.050918 4.728058 42 H 6.403146 3.239100 2.152896 12.836419 4.033930 43 H 3.363211 7.399814 8.747859 7.766865 5.879751 44 H 7.109314 2.106054 2.153128 11.815278 5.000955 45 H 4.119027 8.312154 9.931770 5.643786 7.164707 46 H 2.457039 5.730372 7.888667 5.664870 4.831842 47 H 5.859345 9.680027 11.443546 3.498818 8.942900 48 H 4.855042 7.596741 9.742323 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717977 8.379654 6.637368 4.749028 27 C 5.235703 5.800038 7.084967 5.411811 4.131519 28 C 7.387082 7.837564 9.481633 7.716441 5.997691 29 C 6.600337 7.063825 8.354734 6.686954 5.520034 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946677 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483477 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907992 8.652047 6.940961 4.881737 46 H 4.579954 5.191918 6.236096 4.654923 3.720348 47 H 8.327713 8.744629 10.467189 8.689949 6.895535 48 H 7.060017 7.484255 8.597882 7.016989 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272374 5.641807 5.158814 26 C 9.162226 9.209601 2.517896 10.531439 10.576826 27 C 8.138291 7.622349 2.489575 9.448132 8.999691 28 C 10.356833 10.203583 3.790191 11.719908 11.585261 29 C 9.459651 8.791317 3.771811 10.753237 10.159591 30 C 10.498890 10.024469 4.287608 11.829374 11.404248 31 C 11.845390 11.243216 5.719866 13.162127 12.614282 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653689 4.315412 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630219 45 H 9.289904 9.603798 2.749820 10.659576 10.943632 46 H 7.373683 6.661015 2.676362 8.640307 8.028277 47 H 11.289510 11.234502 4.665268 12.660542 12.614378 48 H 9.794304 8.868635 4.638838 11.034997 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706256 7.934609 0.000000 26 C 8.868929 3.039611 11.152167 1.406588 9.066602 27 C 7.936404 3.785970 9.804170 1.406209 7.702158 28 C 9.889257 4.425659 12.257750 2.431607 9.869680 29 C 9.059447 4.970882 11.040477 2.431449 8.628012 30 C 9.982939 5.237013 12.215371 2.813405 9.676539 31 C 11.200035 6.645679 13.488120 4.245679 10.739938 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872678 6.152168 4.639153 3.882418 34 H 2.657685 4.647862 5.123996 6.047186 4.151559 35 H 6.444107 4.884758 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632481 5.965933 5.385465 7.644048 38 H 3.708979 5.719582 5.165676 5.633063 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354884 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995117 5.199193 8.199054 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538014 44 H 3.141001 8.543577 6.308619 8.499103 1.081058 45 H 9.047010 2.742928 11.397146 2.166785 9.472314 46 H 7.318665 4.048891 8.898926 2.148983 6.977323 47 H 10.750886 5.085911 13.248465 3.414307 10.791229 48 H 9.363660 5.911744 11.191075 3.414182 8.700708 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737470 4.919895 6.828983 6.155783 7.016890 34 H 7.088883 6.485700 8.300290 7.790049 8.618189 35 H 6.265264 4.727616 7.209803 5.916501 7.067706 36 H 7.719046 6.400124 8.782345 7.643952 8.757384 37 H 6.542012 5.591786 7.647020 6.848321 7.788463 38 H 6.968480 5.261077 7.813473 6.331169 7.543005 39 H 8.871368 7.075458 9.757756 8.151953 9.444713 40 H 11.180756 10.266053 12.418310 11.598637 12.618269 41 H 11.281333 9.550887 12.218189 10.634128 11.930881 42 H 9.191311 8.490141 10.293123 9.670323 10.518880 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628226 8.115825 10.317754 8.917030 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562719 40 H 13.977862 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804859 6.626886 6.134029 5.586655 42 H 11.782948 4.949545 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438743 5.937392 44 H 10.961295 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949260 7.117141 6.727732 46 H 4.607560 5.584863 4.428576 5.976712 3.873378 47 H 2.679847 8.980371 7.719600 9.141916 8.228040 48 H 2.681615 8.062942 6.639329 8.306952 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536299 5.386982 4.711029 43 H 6.827229 5.587350 6.720144 8.402112 9.377416 44 H 7.336352 8.394760 3.707971 4.753273 7.210395 45 H 8.027502 6.749917 7.501774 9.376938 11.219758 46 H 5.571656 4.982016 4.346205 6.057598 9.511336 47 H 9.767178 8.559478 8.845154 10.815278 13.320752 48 H 7.890384 7.263324 6.407457 8.122896 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718432 9.246694 2.269492 10.116247 0.000000 46 H 8.533412 7.936990 4.799434 7.367454 4.300682 47 H 13.268793 11.107460 4.719934 11.245535 2.456075 48 H 10.577490 10.065067 6.354229 8.869306 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063115770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3474 487. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000001099 -0.000000805 2 9 0.000000182 -0.000001123 -0.000000248 3 9 0.000000035 -0.000000003 -0.000000095 4 8 -0.000000090 0.000000506 0.000000187 5 7 -0.000000124 -0.000000596 0.000001113 6 7 0.000000193 0.000000046 -0.000000488 7 7 -0.000000247 0.000000052 0.000001343 8 7 -0.000000248 -0.000000664 0.000001880 9 7 -0.000000114 0.000001538 0.000000037 10 6 0.000000031 -0.000000058 0.000000008 11 6 0.000000140 -0.000000189 -0.000000618 12 6 -0.000000001 -0.000000596 0.000000490 13 6 0.000000000 -0.000000059 -0.000000024 14 6 0.000000164 0.000000340 -0.000001077 15 6 0.000000119 -0.000000369 -0.000000586 16 6 0.000000082 -0.000000574 -0.000000162 17 6 -0.000000090 0.000000479 0.000000081 18 6 0.000000166 -0.000000256 -0.000000500 19 6 0.000000114 -0.000000575 -0.000000160 20 6 -0.000000046 0.000000516 0.000000070 21 6 -0.000000229 -0.000000796 0.000001402 22 6 0.000000250 -0.000000826 -0.000000809 23 6 -0.000000017 -0.000000017 -0.000000106 24 6 -0.000000000 0.000000123 -0.000000474 25 6 -0.000000469 -0.000000010 0.000001967 26 6 0.000000058 -0.000000126 -0.000000507 27 6 -0.000000017 0.000000724 -0.000000168 28 6 0.000000075 0.000000228 -0.000000342 29 6 -0.000000187 0.000001075 -0.000000074 30 6 -0.000000055 0.000000859 -0.000000202 31 6 -0.000000191 0.000001190 -0.000000001 32 1 0.000000222 -0.000000601 -0.000000792 33 1 -0.000000048 -0.000000551 0.000000519 34 1 0.000000047 -0.000001036 0.000000333 35 1 0.000000102 0.000000764 -0.000000926 36 1 0.000000163 0.000000455 -0.000001096 37 1 0.000000276 0.000000232 -0.000001522 38 1 -0.000000189 0.000000508 0.000000652 39 1 -0.000000142 0.000000891 0.000000209 40 1 0.000000164 -0.000000986 -0.000000297 41 1 -0.000000139 0.000000931 0.000000162 42 1 -0.000000098 -0.000001358 0.000001285 43 1 0.000000277 -0.000001174 -0.000000775 44 1 -0.000000464 0.000000246 0.000002253 45 1 0.000000204 -0.000000579 -0.000000651 46 1 -0.000000044 0.000000910 -0.000000136 47 1 0.000000090 0.000000055 -0.000000432 48 1 -0.000000183 0.000001551 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= -1.50D-11 DEPred=-2.62D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00096 0.00243 0.00303 0.00476 0.00615 Eigenvalues --- 0.00694 0.00958 0.01231 0.01404 0.01460 Eigenvalues --- 0.01750 0.01837 0.01915 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02131 Eigenvalues --- 0.02140 0.02149 0.02162 0.02185 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02256 0.02384 Eigenvalues --- 0.02445 0.02556 0.02846 0.03018 0.03806 Eigenvalues --- 0.04751 0.04892 0.05189 0.05526 0.05605 Eigenvalues --- 0.05611 0.05825 0.05966 0.06426 0.07131 Eigenvalues --- 0.07949 0.08126 0.08273 0.09416 0.12390 Eigenvalues --- 0.14262 0.15188 0.15257 0.15983 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16013 0.16094 0.16117 0.16312 0.17320 Eigenvalues --- 0.18108 0.18705 0.19996 0.20878 0.21959 Eigenvalues --- 0.22393 0.22690 0.23027 0.23959 0.24076 Eigenvalues --- 0.24204 0.24416 0.24791 0.24971 0.25016 Eigenvalues --- 0.25228 0.25597 0.25764 0.26073 0.26463 Eigenvalues --- 0.27030 0.27513 0.28213 0.29131 0.30798 Eigenvalues --- 0.31641 0.31872 0.33074 0.34251 0.34434 Eigenvalues --- 0.34537 0.34662 0.34711 0.34842 0.35175 Eigenvalues --- 0.35261 0.35435 0.35481 0.35529 0.35562 Eigenvalues --- 0.35633 0.35703 0.35772 0.35990 0.36123 Eigenvalues --- 0.36151 0.40638 0.41009 0.41357 0.41920 Eigenvalues --- 0.42302 0.42920 0.43912 0.44349 0.45398 Eigenvalues --- 0.45621 0.46159 0.46566 0.46942 0.47155 Eigenvalues --- 0.47272 0.47989 0.49142 0.49373 0.50861 Eigenvalues --- 0.51505 0.53069 0.53566 0.54786 0.59464 Eigenvalues --- 0.62346 0.63603 1.25431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.23546317D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87888 0.12112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 -0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13128 0.00000 0.00000 -0.00000 0.00000 -3.13128 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 -0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 -0.00000 0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D110 -3.14046 0.00000 0.00000 -0.00000 0.00000 -3.14046 D111 3.13323 0.00000 -0.00000 0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 -0.00000 0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 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 0.000004 0.000004 NO Predicted change in Energy=-5.972587D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798317 2.573599 2 9 0 -3.572328 -1.095903 1.759672 3 9 0 -7.055160 -1.116413 -1.391829 4 8 0 -0.881663 0.251762 -1.296565 5 7 0 -2.100863 2.061816 0.695091 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783323 2.763933 -0.428298 8 7 0 -3.431124 3.812778 0.715466 9 7 0 8.647340 1.037882 -1.643441 10 6 0 -1.568006 -0.225721 -0.156629 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421190 0.808186 0.996137 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941462 15 6 0 0.474557 -1.415533 0.869731 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549152 -0.280416 -1.777047 18 6 0 2.658456 -1.001098 1.070195 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888647 -0.493089 -2.102010 21 6 0 -3.084928 2.704289 1.356068 22 6 0 2.416299 -1.385625 2.367690 23 6 0 -5.756778 -0.905730 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799152 -0.368160 26 6 0 5.139257 -0.614041 1.258908 27 6 0 4.010803 -0.107257 -0.819300 28 6 0 6.345906 -0.201191 0.711862 29 6 0 5.213341 0.307466 -1.376595 30 6 0 6.392704 0.264633 -0.614115 31 6 0 7.636224 0.691128 -1.182595 32 1 0 -1.540983 -2.026095 1.019284 33 1 0 -0.359506 1.019338 1.139398 34 1 0 -1.841209 0.425662 1.925552 35 1 0 -0.158878 -2.148445 -1.712435 36 1 0 -1.805014 -2.721184 -1.371812 37 1 0 -0.415315 -3.518362 -0.614469 38 1 0 -1.052802 1.212433 -1.364475 39 1 0 -2.850140 0.033507 -2.542591 40 1 0 -6.007877 -1.435807 0.984261 41 1 0 -5.258277 -0.344642 -3.109981 42 1 0 -3.504669 2.338153 2.282320 43 1 0 3.104593 -1.445418 3.197568 44 1 0 -2.617167 4.566068 -1.130066 45 1 0 5.127257 -0.977165 2.280960 46 1 0 3.098130 -0.075118 -1.402084 47 1 0 7.255174 -0.238667 1.301728 48 1 0 5.246827 0.666045 -2.399644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802185 7 N 6.021778 4.783941 6.616476 2.806757 1.362279 8 N 7.242202 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851587 9.567665 11.047218 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672148 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040747 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645590 11.182515 5.224100 6.603762 25 C 7.163261 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597843 7.739343 27 C 4.998041 8.070464 11.126623 4.928783 6.659634 28 C 6.106560 10.013480 13.596019 7.515099 8.744678 29 C 6.318788 9.433641 12.350861 6.095784 7.801743 30 C 6.798240 10.333817 13.540944 7.306321 8.779781 31 C 8.226542 11.725274 14.803640 8.529973 10.010762 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946027 5.489966 3.113943 5.218880 37 H 3.806421 4.633745 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498989 42 H 5.943788 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242427 6.757207 44 H 8.098458 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715998 12.724782 7.100428 7.999757 46 H 4.926662 7.452094 10.206552 3.994588 5.999513 47 H 6.805867 10.871033 14.588055 8.555687 9.653790 48 H 7.141061 9.908676 12.471236 6.240737 8.094079 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642112 12.615616 0.000000 10 C 3.241513 3.009683 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411312 1.555437 13 C 4.693645 3.474146 4.460142 11.857891 1.542538 14 C 3.050990 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874406 5.290696 5.302366 14.259845 3.879736 20 C 6.870975 4.801307 5.348180 13.630007 3.857804 21 C 6.051683 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544830 4.347098 24 C 2.462241 6.700525 8.589656 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662778 4.163408 26 C 3.756075 7.885397 9.661443 4.843463 6.865997 27 C 2.839149 6.478311 8.550115 4.846444 5.619277 28 C 4.892882 8.727903 10.568930 3.518430 7.961462 29 C 4.227275 7.475747 9.559848 3.520947 6.910808 30 C 5.089623 8.551516 10.529231 2.596307 7.988907 31 C 6.487794 9.674365 11.654764 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426972 2.165717 34 H 4.051307 3.318353 3.932517 11.096043 2.198730 35 H 2.827602 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565716 7.049370 11.111078 2.785710 37 H 3.283499 6.432211 8.038001 10.195580 3.518495 38 H 3.791743 1.953776 4.091988 9.705722 1.947463 39 H 5.313819 3.614355 5.023482 11.576238 2.721008 40 H 7.600916 6.122091 5.853166 15.093022 4.741138 41 H 7.618098 5.378659 5.937733 14.050918 4.728058 42 H 6.403146 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399815 8.747860 7.766864 5.879751 44 H 7.109314 2.106054 2.153127 11.815276 5.000955 45 H 4.119026 8.312160 9.931778 5.643786 7.164709 46 H 2.457039 5.730362 7.888657 5.664870 4.831838 47 H 5.859344 9.680032 11.443552 3.498818 8.942901 48 H 4.855042 7.596732 9.742313 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958615 5.569064 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637366 4.749028 27 C 5.235703 5.800034 7.084965 5.411813 4.131519 28 C 7.387082 7.837566 9.481634 7.716439 5.997690 29 C 6.600337 7.063821 8.354732 6.686956 5.520034 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946677 9.316508 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907996 8.652049 6.940958 4.881736 46 H 4.579954 5.191911 6.236093 4.654927 3.720348 47 H 8.327713 8.744632 10.467190 8.689947 6.895535 48 H 7.060017 7.484249 8.597880 7.016993 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352055 6.840912 4.573873 5.043306 22 C 6.693528 7.347580 1.374770 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641806 5.158814 26 C 9.162226 9.209602 2.517896 10.531439 10.576826 27 C 8.138290 7.622347 2.489575 9.448131 8.999690 28 C 10.356833 10.203583 3.790191 11.719909 11.585261 29 C 9.459650 8.791316 3.771811 10.753236 10.159590 30 C 10.498889 10.024469 4.287608 11.829374 11.404247 31 C 11.845390 11.243216 5.719866 13.162127 12.614281 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609733 5.026200 36 H 3.396506 3.027140 5.370722 4.181599 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420540 5.399415 43 H 7.614369 8.389061 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289905 9.603799 2.749819 10.659577 10.943633 46 H 7.373681 6.661013 2.676362 8.640305 8.028275 47 H 11.289511 11.234503 4.665268 12.660543 12.614379 48 H 9.794302 8.868633 4.638838 11.034995 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706255 7.934609 0.000000 26 C 8.868933 3.039611 11.152167 1.406588 9.066606 27 C 7.936399 3.785970 9.804169 1.406209 7.702152 28 C 9.889260 4.425659 12.257750 2.431607 9.869684 29 C 9.059441 4.970881 11.040476 2.431449 8.628006 30 C 9.982938 5.237013 12.215370 2.813405 9.676537 31 C 11.200033 6.645678 13.488119 4.245679 10.739936 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872679 6.152168 4.639153 3.882418 34 H 2.657685 4.647862 5.123996 6.047185 4.151559 35 H 6.444107 4.884757 5.766844 4.929723 6.572525 36 H 6.206067 5.795436 4.357345 6.425139 6.646284 37 H 7.052039 4.632481 5.965933 5.385465 7.644048 38 H 3.708979 5.719583 5.165676 5.633063 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354884 40 H 5.081561 8.537163 2.164755 10.008283 6.384889 41 H 5.827952 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995118 5.199193 8.199054 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538015 44 H 3.141000 8.543578 6.308618 8.499102 1.081058 45 H 9.047017 2.742928 11.397147 2.166785 9.472322 46 H 7.318655 4.048891 8.898924 2.148982 6.977312 47 H 10.750891 5.085911 13.248466 3.414307 10.791235 48 H 9.363651 5.911743 11.191073 3.414182 8.700698 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737473 4.919890 6.828984 6.155778 7.016888 34 H 7.088885 6.485696 8.300291 7.790045 8.618187 35 H 6.265262 4.727619 7.209801 5.916504 7.067707 36 H 7.719044 6.400126 8.782344 7.643955 8.757385 37 H 6.542009 5.591790 7.647018 6.848325 7.788464 38 H 6.968482 5.261074 7.813475 6.331165 7.543005 39 H 8.871368 7.075457 9.757757 8.151952 9.444713 40 H 11.180757 10.266052 12.418311 11.598636 12.618269 41 H 11.281333 9.550886 12.218189 10.634127 11.930881 42 H 9.191315 8.490135 10.293126 9.670317 10.518878 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628231 8.115819 10.317758 8.917024 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903082 1.774250 38 H 8.706550 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562719 40 H 13.977861 4.505864 6.160836 4.659637 6.480032 41 H 13.078830 5.804859 6.626886 6.134029 5.586655 42 H 11.782946 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438743 5.937391 44 H 10.961293 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949265 7.117145 6.727728 46 H 4.607560 5.584863 4.428567 5.976705 3.873384 47 H 2.679847 8.980370 7.719604 9.141918 8.228037 48 H 2.681615 8.062942 6.639322 8.306946 6.133127 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986716 6.178166 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587349 6.720144 8.402112 9.377416 44 H 7.336352 8.394760 3.707971 4.753274 7.210395 45 H 8.027499 6.749911 7.501778 9.376939 11.219759 46 H 5.571660 4.982024 4.346198 6.057596 9.511334 47 H 9.767175 8.559475 8.845157 10.815278 13.320753 48 H 7.890387 7.263329 6.407452 8.122894 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916975 4.170808 9.359749 0.000000 45 H 11.718433 9.246701 2.269493 10.116256 0.000000 46 H 8.533410 7.936981 4.799433 7.367442 4.300682 47 H 13.268793 11.107465 4.719934 11.245542 2.456075 48 H 10.577489 10.065059 6.354228 8.869295 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063501751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000001064 -0.000000868 2 9 0.000000174 -0.000001123 -0.000000270 3 9 -0.000000037 -0.000000014 -0.000000112 4 8 -0.000000106 0.000000522 0.000000198 5 7 -0.000000146 -0.000000581 0.000001126 6 7 0.000000267 0.000000099 -0.000000616 7 7 -0.000000245 -0.000000012 0.000001382 8 7 -0.000000242 -0.000000649 0.000001865 9 7 0.000000025 0.000001582 -0.000000029 10 6 -0.000000031 -0.000000059 0.000000006 11 6 0.000000123 -0.000000170 -0.000000660 12 6 -0.000000038 -0.000000561 0.000000479 13 6 -0.000000070 -0.000000075 -0.000000059 14 6 0.000000154 0.000000332 -0.000001074 15 6 -0.000000100 -0.000000459 -0.000000461 16 6 0.000000202 -0.000000540 -0.000000215 17 6 -0.000000032 0.000000475 0.000000177 18 6 0.000000331 -0.000000290 -0.000000239 19 6 0.000000119 -0.000000591 -0.000000102 20 6 0.000000019 0.000000541 0.000000037 21 6 -0.000000171 -0.000000841 0.000001374 22 6 0.000000217 -0.000000826 -0.000000854 23 6 -0.000000012 -0.000000016 -0.000000115 24 6 -0.000000034 0.000000150 -0.000000554 25 6 -0.000000495 0.000000014 0.000001988 26 6 0.000000014 -0.000000113 -0.000000495 27 6 0.000000073 0.000000700 -0.000000135 28 6 0.000000108 0.000000294 -0.000000430 29 6 -0.000000107 0.000001041 -0.000000021 30 6 0.000000042 0.000000915 -0.000000312 31 6 -0.000000572 0.000001058 0.000000183 32 1 0.000000237 -0.000000599 -0.000000793 33 1 -0.000000039 -0.000000548 0.000000523 34 1 0.000000055 -0.000001033 0.000000324 35 1 0.000000107 0.000000766 -0.000000933 36 1 0.000000173 0.000000460 -0.000001090 37 1 0.000000281 0.000000229 -0.000001522 38 1 -0.000000174 0.000000502 0.000000639 39 1 -0.000000166 0.000000884 0.000000221 40 1 0.000000150 -0.000000993 -0.000000287 41 1 -0.000000151 0.000000932 0.000000156 42 1 -0.000000100 -0.000001358 0.000001288 43 1 0.000000222 -0.000001168 -0.000000844 44 1 -0.000000459 0.000000258 0.000002241 45 1 0.000000210 -0.000000556 -0.000000653 46 1 -0.000000044 0.000000897 -0.000000155 47 1 0.000000067 0.000000067 -0.000000420 48 1 -0.000000188 0.000001518 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000046 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00242 0.00317 0.00480 0.00591 Eigenvalues --- 0.00708 0.00956 0.01223 0.01402 0.01460 Eigenvalues --- 0.01749 0.01828 0.01914 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02185 0.02193 Eigenvalues --- 0.02202 0.02228 0.02234 0.02256 0.02378 Eigenvalues --- 0.02445 0.02560 0.02847 0.03002 0.03807 Eigenvalues --- 0.04749 0.04887 0.05190 0.05526 0.05603 Eigenvalues --- 0.05612 0.05819 0.05925 0.06428 0.07120 Eigenvalues --- 0.07894 0.08130 0.08272 0.09406 0.12339 Eigenvalues --- 0.14232 0.15048 0.15239 0.15978 0.15988 Eigenvalues --- 0.16001 0.16003 0.16006 0.16006 0.16010 Eigenvalues --- 0.16012 0.16088 0.16115 0.16316 0.17319 Eigenvalues --- 0.18118 0.18637 0.19834 0.20674 0.21955 Eigenvalues --- 0.22388 0.22683 0.22986 0.23944 0.24057 Eigenvalues --- 0.24187 0.24419 0.24799 0.24976 0.25033 Eigenvalues --- 0.25238 0.25564 0.25763 0.26070 0.26467 Eigenvalues --- 0.27054 0.27533 0.28201 0.29122 0.30788 Eigenvalues --- 0.31626 0.31895 0.32943 0.34147 0.34432 Eigenvalues --- 0.34538 0.34661 0.34715 0.34826 0.35175 Eigenvalues --- 0.35263 0.35434 0.35473 0.35528 0.35560 Eigenvalues --- 0.35634 0.35705 0.35772 0.35998 0.36106 Eigenvalues --- 0.36126 0.40539 0.40959 0.41332 0.41898 Eigenvalues --- 0.42329 0.42889 0.43877 0.44339 0.45390 Eigenvalues --- 0.45616 0.46163 0.46524 0.46974 0.47153 Eigenvalues --- 0.47280 0.48023 0.49228 0.49431 0.50874 Eigenvalues --- 0.51522 0.53128 0.53612 0.54776 0.59359 Eigenvalues --- 0.61997 0.63559 1.25182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.57763782D-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= 1.01816524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 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0.00000 -0.00262 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.223258D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798341 2.573581 2 9 0 -3.572323 -1.095916 1.759666 3 9 0 -7.055165 -1.116397 -1.391825 4 8 0 -0.881667 0.251773 -1.296568 5 7 0 -2.100861 2.061811 0.695109 6 7 0 1.546230 -1.029832 0.246290 7 7 0 -1.783326 2.763937 -0.428275 8 7 0 -3.431121 3.812774 0.715506 9 7 0 8.647346 1.037867 -1.643440 10 6 0 -1.568006 -0.225718 -0.156634 11 6 0 -0.895568 -1.586823 0.253529 12 6 0 -1.421187 0.808178 0.996141 13 6 0 -3.056808 -0.467983 -0.479440 14 6 0 -0.814545 -2.554454 -0.941488 15 6 0 0.474557 -1.415540 0.869717 16 6 0 -3.985489 -0.887742 0.477579 17 6 0 -3.549156 -0.280400 -1.777047 18 6 0 2.658454 -1.001102 1.070188 19 6 0 -5.327561 -1.112581 0.206105 20 6 0 -4.888653 -0.493068 -2.102008 21 6 0 -3.084922 2.704279 1.356097 22 6 0 2.416296 -1.385643 2.367678 23 6 0 -5.756781 -0.905718 -1.099516 24 6 0 3.951662 -0.572755 0.506307 25 6 0 -2.611857 3.799156 -0.368125 26 6 0 5.139236 -0.613939 1.258943 27 6 0 4.010824 -0.107356 -0.819336 28 6 0 6.345887 -0.201092 0.711898 29 6 0 5.213363 0.307362 -1.376630 30 6 0 6.392707 0.264627 -0.614115 31 6 0 7.636228 0.691117 -1.182594 32 1 0 -1.540983 -2.026103 1.019262 33 1 0 -0.359502 1.019328 1.139400 34 1 0 -1.841202 0.425646 1.925554 35 1 0 -0.158878 -2.148430 -1.712457 36 1 0 -1.805014 -2.721171 -1.371839 37 1 0 -0.415315 -3.518356 -0.614503 38 1 0 -1.052807 1.212445 -1.364470 39 1 0 -2.850147 0.033530 -2.542590 40 1 0 -6.007875 -1.435812 0.984258 41 1 0 -5.258286 -0.344612 -3.109976 42 1 0 -3.504657 2.338135 2.282348 43 1 0 3.104589 -1.445453 3.197555 44 1 0 -2.617173 4.566078 -1.130024 45 1 0 5.127221 -0.976974 2.281027 46 1 0 3.098166 -0.075291 -1.402147 47 1 0 7.255140 -0.238490 1.301793 48 1 0 5.246865 0.665862 -2.399707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457576 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674966 4.289110 6.324005 0.000000 5 N 5.155358 3.642763 6.245113 2.954564 0.000000 6 N 2.575860 5.338001 8.756421 3.149223 4.802183 7 N 6.021779 4.783939 6.616472 2.806758 1.362279 8 N 7.242198 5.020503 6.470801 4.819635 2.199063 9 N 9.388164 12.862911 15.851593 9.567672 11.047226 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854353 3.110379 6.392896 2.404876 3.867849 12 C 3.743289 2.972530 6.414677 2.420162 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922586 4.126609 6.419980 2.829399 5.063888 15 C 1.768499 4.155888 7.867704 3.051567 4.330731 16 C 5.261364 1.363008 3.601369 3.752307 3.506994 17 C 6.304469 3.629592 3.624829 2.762167 3.700684 18 C 2.554216 6.269526 10.021437 4.438883 5.672142 19 C 6.561742 2.344075 2.353298 4.887275 4.552744 20 C 7.443155 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852520 6.157229 4.231519 1.348350 22 C 1.725420 6.026374 10.193868 5.194650 5.923439 23 C 7.528231 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645585 11.182517 5.224105 6.603758 25 C 7.163261 5.423258 6.704746 4.054565 2.099989 26 C 4.729097 8.739239 12.489294 6.597830 7.739286 27 C 4.998043 8.070478 11.126635 4.928812 6.659694 28 C 6.106560 10.013462 13.596015 7.515089 8.744631 29 C 6.318790 9.433654 12.350874 6.095809 7.801799 30 C 6.798242 10.333815 13.540949 7.306327 8.779785 31 C 8.226543 11.725272 14.803646 8.529979 10.010768 32 H 2.780858 2.353675 6.086633 3.314587 4.138789 33 H 3.351904 3.896307 7.469962 2.606864 2.077617 34 H 3.478414 2.310725 6.369326 3.366453 2.063602 35 H 4.396068 4.981469 6.980449 2.540937 5.224347 36 H 4.792157 3.946030 5.489971 3.113941 5.218880 37 H 3.806420 4.633745 7.103607 3.859608 5.974480 38 H 5.276021 4.629980 6.438366 0.978157 2.462053 39 H 6.520612 4.506284 4.508743 2.339897 3.893334 40 H 6.955266 2.578507 2.616221 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498989 42 H 5.943779 3.474261 6.167613 4.903226 2.136897 43 H 2.457792 6.838923 11.153085 6.242432 6.757207 44 H 8.098458 6.428126 7.214904 4.653273 3.141503 45 H 4.459626 8.715964 12.724771 7.100403 7.999657 46 H 4.926664 7.452124 10.206573 3.994644 5.999630 47 H 6.805866 10.871006 14.588047 8.555668 9.653714 48 H 7.141063 9.908700 12.471255 6.240776 8.094173 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960245 2.263520 0.000000 9 N 7.633630 10.642127 12.615629 0.000000 10 C 3.241514 3.009683 4.532245 10.400032 0.000000 11 C 2.504530 4.492448 5.983151 10.077435 1.572582 12 C 3.570170 2.446447 3.625767 10.411315 1.555438 13 C 4.693646 3.474145 4.460144 11.857896 1.542538 14 C 3.050992 5.430213 7.080515 10.145191 2.570352 15 C 1.298428 4.924516 6.527891 8.895485 2.577040 16 C 5.538375 4.359456 4.739070 12.953579 2.585483 17 C 5.533399 3.768996 4.793831 12.268266 2.560017 18 C 1.384441 6.012514 7.770594 6.883894 4.468700 19 C 6.874406 5.290693 5.302367 14.259848 3.879736 20 C 6.870978 4.801304 5.348183 13.630015 3.857804 21 C 6.051679 2.209456 1.326262 12.223758 3.629638 22 C 2.320324 6.532473 7.996593 7.796695 4.857185 23 C 7.427017 5.450255 5.564815 14.544836 4.347098 24 C 2.462241 6.700526 8.589651 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662795 4.163408 26 C 3.756079 7.885343 9.661373 4.843462 6.865980 27 C 2.839145 6.478382 8.550187 4.846444 5.619300 28 C 4.892884 8.727858 10.568871 3.518430 7.961449 29 C 4.227271 7.475814 9.559919 3.520946 6.910827 30 C 5.089622 8.551526 10.529236 2.596307 7.988910 31 C 6.487793 9.674378 11.654773 1.164033 9.306510 32 H 3.334806 5.009849 6.144702 10.967221 2.150546 33 H 2.937434 2.743819 4.173472 9.426974 2.165716 34 H 4.051301 3.318353 3.932517 11.096043 2.198731 35 H 2.827605 5.330977 7.220702 9.365192 2.846586 36 H 4.087763 5.565716 7.049373 11.111074 2.785710 37 H 3.283501 6.432212 8.038002 10.195573 3.518495 38 H 3.791747 1.953778 4.091991 9.705733 1.947463 39 H 5.313824 3.614354 5.023485 11.576247 2.721008 40 H 7.600916 6.122088 5.853165 15.093024 4.741139 41 H 7.618103 5.378656 5.937735 14.050928 4.728058 42 H 6.403139 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399820 8.747858 7.766869 5.879752 44 H 7.109316 2.106054 2.153127 11.815297 5.000955 45 H 4.119034 8.312063 9.931654 5.643784 7.164680 46 H 2.457030 5.730498 7.888795 5.664869 4.831883 47 H 5.859348 9.679957 11.443454 3.498817 8.942878 48 H 4.855037 7.596845 9.742435 3.503369 7.229714 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097514 0.000000 15 C 1.512041 2.924850 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853124 4.508254 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463457 5.945568 4.303658 2.231895 19 C 4.457546 4.424164 2.458007 4.874759 5.847797 20 C 4.763358 4.828570 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665137 6.171530 5.466202 22 C 3.934279 4.628201 6.237231 4.770224 2.452577 23 C 5.091761 5.111418 2.804633 5.212390 6.554950 24 C 4.958616 5.569059 7.078229 5.360968 3.596195 25 C 5.686904 3.496408 4.291719 6.627778 6.184761 26 C 6.194855 6.717934 8.379643 6.637395 4.749031 27 C 5.235699 5.800077 7.084984 5.411783 4.131517 28 C 7.387085 7.837529 9.481624 7.716462 5.997692 29 C 6.600333 7.063859 8.354749 6.686929 5.520032 30 C 7.569652 7.996580 9.478828 7.745894 6.328445 31 C 8.946676 9.316510 10.778634 9.055796 7.742062 32 H 1.093560 2.836906 2.640373 2.156713 2.111292 33 H 2.804311 1.091917 3.479683 4.160419 2.587850 34 H 2.782072 1.089290 2.839060 4.260863 3.141258 35 H 2.173296 4.203743 3.569626 1.090481 2.757896 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723346 38 H 3.237059 2.423142 2.761002 3.798054 3.772365 39 H 3.776798 3.894178 2.133264 3.661266 4.979689 40 H 5.166474 5.106206 3.433352 5.650711 6.483475 41 H 5.647084 5.736938 3.432412 5.415956 7.060477 42 H 5.131155 2.887204 3.962618 6.447267 5.649757 43 H 4.968756 5.514320 7.241447 5.806994 3.512378 44 H 6.537304 4.480265 5.094930 7.347584 7.024067 45 H 6.384093 6.907918 8.652027 6.941011 4.881743 46 H 4.579946 5.191998 6.236128 4.654865 3.720344 47 H 8.327719 8.744574 10.467173 8.689984 6.895538 48 H 7.060010 7.484314 8.597907 7.016946 6.147869 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805973 4.352058 6.840904 4.573875 5.043309 22 C 6.693522 7.347580 1.374770 8.044519 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846111 1.474391 9.299759 9.217420 25 C 4.956723 4.416602 7.272373 5.641804 5.158812 26 C 9.162211 9.209596 2.517896 10.531427 10.576822 27 C 8.138305 7.622366 2.489575 9.448144 8.999706 28 C 10.356821 10.203579 3.790191 11.719899 11.585259 29 C 9.459664 8.791333 3.771811 10.753249 10.159606 30 C 10.498890 10.024475 4.287608 11.829376 11.404254 31 C 11.845391 11.243223 5.719866 13.162129 12.614289 32 H 2.750435 3.859998 4.323020 3.979185 4.826947 33 H 4.150025 4.513186 3.632491 5.486136 5.771246 34 H 2.901653 4.138219 4.797309 4.180591 5.133444 35 H 4.585689 3.871395 4.122722 5.609737 5.026206 36 H 3.396510 3.027142 5.370725 4.181603 3.873811 37 H 4.567156 4.653690 4.315416 5.530941 5.601409 38 H 4.050254 2.937782 4.959920 5.113313 4.262212 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155725 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168398 8.976610 3.404551 1.083821 42 H 3.727557 4.830879 7.113634 4.420544 5.399420 43 H 7.614363 8.389061 2.218597 8.953253 9.637652 44 H 5.848148 4.977507 7.979140 6.432621 5.630216 45 H 9.289880 9.603785 2.749822 10.659556 10.943623 46 H 7.373711 6.661044 2.676362 8.640330 8.028301 47 H 11.289490 11.234493 4.665269 12.660526 12.614372 48 H 9.794326 8.868659 4.638837 11.035017 10.205904 21 22 23 24 25 21 C 0.000000 22 C 6.929225 0.000000 23 C 5.118686 8.891061 0.000000 24 C 7.808624 2.546142 9.845985 0.000000 25 C 2.096542 7.723282 5.706253 7.934609 0.000000 26 C 8.868866 3.039609 11.152160 1.406588 9.066543 27 C 7.936461 3.785974 9.804183 1.406209 7.702229 28 C 9.889203 4.425659 12.257745 2.431607 9.869631 29 C 9.059500 4.970885 11.040490 2.431449 8.628081 30 C 9.982939 5.237014 12.215375 2.813406 9.676547 31 C 11.200038 6.645680 13.488124 4.245679 10.739950 32 H 4.987356 4.229477 4.849478 5.704779 6.083195 33 H 3.211531 3.872675 6.152168 4.639146 3.882419 34 H 2.657685 4.647853 5.123997 6.047176 4.151559 35 H 6.444110 4.884759 5.766850 4.929727 6.572528 36 H 6.206070 5.795437 4.357349 6.425142 6.646285 37 H 7.052039 4.632483 5.965935 5.385469 7.644049 38 H 3.708982 5.719587 5.165674 5.633068 3.180317 39 H 4.731573 7.338952 3.378339 7.478500 4.354885 40 H 5.081562 8.537156 2.164755 10.008281 6.384886 41 H 5.827955 9.486183 2.145993 9.897106 5.629579 42 H 1.080824 6.995105 5.199198 8.199043 3.155421 43 H 7.676021 1.079824 9.863064 2.953295 8.538018 44 H 3.141000 8.543578 6.308615 8.499104 1.081058 45 H 9.046900 2.742924 11.397134 2.166786 9.472209 46 H 7.318777 4.048895 8.898948 2.148982 6.977457 47 H 10.750800 5.085910 13.248455 3.414307 10.791146 48 H 9.363754 5.911747 11.191095 3.414182 8.700826 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730023 2.459699 2.460731 1.432274 32 H 6.832056 6.155046 8.101103 7.537012 8.417767 33 H 5.737419 4.919941 6.828941 6.155821 7.016887 34 H 7.088838 6.485732 8.300253 7.790077 8.618184 35 H 6.265293 4.727585 7.209826 5.916474 7.067706 36 H 7.719071 6.400098 8.782366 7.643929 8.757383 37 H 6.542055 5.591743 7.647055 6.848283 7.788461 38 H 6.968456 5.261122 7.813454 6.331209 7.543014 39 H 8.871365 7.075477 9.757755 8.151972 9.444722 40 H 11.180743 10.266064 12.418299 11.598648 12.618269 41 H 11.281333 9.550902 12.218190 10.634143 11.930890 42 H 9.191246 8.490190 10.293067 9.670369 10.518875 43 H 2.930771 4.329801 4.270005 5.333147 5.316476 44 H 9.628169 8.115902 10.317705 8.917106 9.997328 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149682 3.404488 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821032 0.000000 33 H 8.332532 3.268789 0.000000 34 H 9.977612 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267088 4.763529 0.000000 36 H 10.040746 2.504036 4.731507 4.558132 1.775899 37 H 9.103283 2.482566 4.865169 4.903080 1.774250 38 H 8.706561 4.050764 2.605251 3.473453 3.495095 39 H 10.594625 4.317730 4.553259 4.597394 3.562724 40 H 13.977862 4.505862 6.160836 4.659638 6.480036 41 H 13.078839 5.804857 6.626886 6.134030 5.586661 42 H 11.782946 4.949543 3.596885 2.559687 6.876190 43 H 6.654802 5.163667 4.723460 5.438736 5.937391 44 H 10.961311 7.016728 4.777740 5.204024 7.174055 45 H 4.590677 6.867144 5.949173 7.117065 6.727783 46 H 4.607559 5.584854 4.428670 5.976779 3.873310 47 H 2.679847 8.980377 7.719536 9.141859 8.228076 48 H 2.681615 8.062935 6.639395 8.307002 6.133075 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004897 4.832114 0.000000 39 H 3.170384 4.718244 2.451171 0.000000 40 H 4.986720 6.178167 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812200 2.502809 4.302947 42 H 6.468265 7.227328 4.536302 5.386986 4.711032 43 H 6.827227 5.587347 6.720152 8.402115 9.377408 44 H 7.336353 8.394761 3.707973 4.753274 7.210391 45 H 8.027549 6.749994 7.501729 9.376929 11.219737 46 H 5.571604 4.981931 4.346292 6.057629 9.511358 47 H 9.767211 8.559532 8.845120 10.815271 13.320734 48 H 7.890342 7.263259 6.407522 8.122922 11.938904 41 42 43 44 45 41 H 0.000000 42 H 6.272919 0.000000 43 H 10.532544 7.670416 0.000000 44 H 5.916973 4.170808 9.359755 0.000000 45 H 11.718427 9.246581 2.269479 10.116142 0.000000 46 H 8.533434 7.937090 4.799442 7.367595 4.300682 47 H 13.268790 11.107372 4.719930 11.245451 2.456073 48 H 10.577511 10.065152 6.354238 8.869435 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482205 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061799742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000001165 -0.000000581 2 9 0.000000207 -0.000001120 -0.000000207 3 9 0.000000074 0.000000013 -0.000000115 4 8 -0.000000129 0.000000485 0.000000244 5 7 -0.000000240 -0.000000221 0.000001075 6 7 -0.000000490 -0.000000219 -0.000000220 7 7 -0.000000396 0.000000057 0.000001258 8 7 -0.000000395 -0.000000672 0.000002007 9 7 -0.000000672 0.000001360 0.000000305 10 6 0.000000067 -0.000000135 0.000000140 11 6 0.000000275 -0.000000291 -0.000000628 12 6 0.000000004 -0.000000609 0.000000358 13 6 0.000000198 -0.000000046 0.000000188 14 6 0.000000180 0.000000460 -0.000001008 15 6 0.000000788 -0.000000028 -0.000001177 16 6 -0.000000015 -0.000000610 -0.000000115 17 6 -0.000000215 0.000000524 -0.000000137 18 6 -0.000000162 -0.000000132 -0.000001113 19 6 -0.000000191 -0.000000536 -0.000000578 20 6 -0.000000300 0.000000436 0.000000138 21 6 -0.000000202 -0.000001050 0.000001553 22 6 0.000000149 -0.000000967 -0.000000360 23 6 0.000000273 -0.000000041 0.000000229 24 6 0.000000254 0.000000039 -0.000000191 25 6 -0.000000008 -0.000000206 0.000001763 26 6 0.000000485 -0.000000027 -0.000000558 27 6 -0.000000239 0.000000782 -0.000000372 28 6 -0.000000134 0.000000256 -0.000000608 29 6 0.000000206 0.000001170 -0.000000054 30 6 -0.000000139 0.000000719 0.000000185 31 6 0.000000506 0.000001428 -0.000000383 32 1 0.000000201 -0.000000661 -0.000000767 33 1 -0.000000048 -0.000000523 0.000000514 34 1 0.000000025 -0.000001061 0.000000369 35 1 0.000000078 0.000000735 -0.000000889 36 1 0.000000126 0.000000443 -0.000001129 37 1 0.000000278 0.000000240 -0.000001550 38 1 -0.000000156 0.000000577 0.000000672 39 1 -0.000000074 0.000000911 0.000000157 40 1 0.000000271 -0.000000959 -0.000000314 41 1 -0.000000095 0.000000935 0.000000174 42 1 -0.000000140 -0.000001337 0.000001299 43 1 0.000000465 -0.000001162 -0.000000578 44 1 -0.000000515 0.000000323 0.000002233 45 1 0.000000136 -0.000000649 -0.000000621 46 1 -0.000000194 0.000000916 -0.000000171 47 1 0.000000019 0.000000038 -0.000000477 48 1 -0.000000219 0.000001583 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000103 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= -1.55D-11 DEPred=-2.22D-11 R= 6.95D-01 Trust test= 6.95D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00243 0.00305 0.00479 0.00602 Eigenvalues --- 0.00699 0.00958 0.01230 0.01405 0.01458 Eigenvalues --- 0.01750 0.01826 0.01915 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02127 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02186 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02256 0.02384 Eigenvalues --- 0.02445 0.02559 0.02849 0.03022 0.03809 Eigenvalues --- 0.04737 0.04873 0.05189 0.05526 0.05604 Eigenvalues --- 0.05610 0.05826 0.05939 0.06424 0.07127 Eigenvalues --- 0.07914 0.08125 0.08267 0.09404 0.12343 Eigenvalues --- 0.14228 0.15063 0.15235 0.15969 0.15996 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16012 Eigenvalues --- 0.16027 0.16090 0.16119 0.16304 0.17324 Eigenvalues --- 0.18108 0.18666 0.20017 0.20727 0.21958 Eigenvalues --- 0.22388 0.22694 0.22974 0.23929 0.24041 Eigenvalues --- 0.24195 0.24423 0.24763 0.24946 0.25015 Eigenvalues --- 0.25228 0.25603 0.25770 0.26138 0.26453 Eigenvalues --- 0.27025 0.27498 0.28187 0.29061 0.30792 Eigenvalues --- 0.31607 0.31901 0.33021 0.34285 0.34426 Eigenvalues --- 0.34537 0.34661 0.34709 0.34845 0.35168 Eigenvalues --- 0.35234 0.35436 0.35459 0.35526 0.35552 Eigenvalues --- 0.35635 0.35726 0.35778 0.35985 0.36118 Eigenvalues --- 0.36190 0.40663 0.40943 0.41306 0.41947 Eigenvalues --- 0.42278 0.42989 0.44052 0.44312 0.45396 Eigenvalues --- 0.45620 0.46172 0.46691 0.46826 0.47124 Eigenvalues --- 0.47277 0.48037 0.49021 0.49514 0.50742 Eigenvalues --- 0.51540 0.53027 0.53514 0.54804 0.59543 Eigenvalues --- 0.62460 0.63743 1.25648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.53426237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39201 0.60799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 -0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 -0.00000 0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 -0.00000 0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 0.00000 2.65512 R50 2.04957 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.176194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798322 2.573594 2 9 0 -3.572328 -1.095912 1.759669 3 9 0 -7.055161 -1.116408 -1.391832 4 8 0 -0.881664 0.251767 -1.296564 5 7 0 -2.100864 2.061814 0.695100 6 7 0 1.546230 -1.029831 0.246297 7 7 0 -1.783324 2.763935 -0.428286 8 7 0 -3.431124 3.812777 0.715482 9 7 0 8.647342 1.037872 -1.643444 10 6 0 -1.568006 -0.225719 -0.156629 11 6 0 -0.895568 -1.586822 0.253541 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554459 -0.941471 15 6 0 0.474557 -1.415534 0.869727 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001098 1.070193 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888648 -0.493080 -2.102010 21 6 0 -3.084929 2.704285 1.356080 22 6 0 2.416299 -1.385629 2.367687 23 6 0 -5.756779 -0.905726 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799155 -0.368144 26 6 0 5.139249 -0.614000 1.258921 27 6 0 4.010812 -0.107298 -0.819315 28 6 0 6.345899 -0.201152 0.711875 29 6 0 5.213350 0.307422 -1.376611 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636226 0.691120 -1.182598 32 1 0 -1.540982 -2.026098 1.019277 33 1 0 -0.359507 1.019334 1.139403 34 1 0 -1.841210 0.425655 1.925554 35 1 0 -0.158878 -2.148438 -1.712443 36 1 0 -1.805014 -2.721178 -1.371822 37 1 0 -0.415314 -3.518359 -0.614482 38 1 0 -1.052803 1.212439 -1.364469 39 1 0 -2.850141 0.033519 -2.542590 40 1 0 -6.007877 -1.435813 0.984256 41 1 0 -5.258279 -0.344628 -3.109980 42 1 0 -3.504669 2.338145 2.282331 43 1 0 3.104592 -1.445427 3.197564 44 1 0 -2.617167 4.566073 -1.130047 45 1 0 5.127243 -0.977087 2.280986 46 1 0 3.098144 -0.075188 -1.402110 47 1 0 7.255161 -0.238597 1.301752 48 1 0 5.246842 0.665968 -2.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155357 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802186 7 N 6.021775 4.783942 6.616476 2.806757 1.362279 8 N 7.242199 5.020507 6.470801 4.819633 2.199063 9 N 9.388163 12.862914 15.851588 9.567667 11.047225 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743289 2.972531 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506996 17 C 6.304471 3.629592 3.624828 2.762167 3.700683 18 C 2.554216 6.269532 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887275 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040744 3.852523 6.157228 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163258 5.423262 6.704749 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597837 7.739323 27 C 4.998042 8.070472 11.126627 4.928794 6.659661 28 C 6.106560 10.013476 13.596017 7.515094 8.744662 29 C 6.318789 9.433648 12.350866 6.095794 7.801769 30 C 6.798241 10.333819 13.540946 7.306323 8.779786 31 C 8.226542 11.725276 14.803641 8.529975 10.010768 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351900 3.896308 7.469962 2.606864 2.077617 34 H 3.478418 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981466 6.980444 2.540937 5.224346 36 H 4.792159 3.946026 5.489967 3.113943 5.218880 37 H 3.806423 4.633743 7.103606 3.859608 5.974480 38 H 5.276016 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943785 3.474263 6.167609 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242427 6.757206 44 H 8.098455 6.428130 7.214909 4.653271 3.141503 45 H 4.459626 8.715987 12.724778 7.100417 7.999718 46 H 4.926663 7.452108 10.206559 3.994611 5.999563 47 H 6.805867 10.871025 14.588052 8.555678 9.653762 48 H 7.141062 9.908687 12.471242 6.240753 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642119 12.615625 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474147 4.460143 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145192 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739072 12.953579 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468701 19 C 6.874407 5.290697 5.302369 14.259846 3.879736 20 C 6.870976 4.801306 5.348181 13.630009 3.857804 21 C 6.051684 2.209456 1.326262 12.223758 3.629637 22 C 2.320325 6.532471 7.996596 7.796694 4.857185 23 C 7.427015 5.450258 5.564815 14.544832 4.347098 24 C 2.462241 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662786 4.163408 26 C 3.756077 7.885375 9.661417 4.843462 6.865990 27 C 2.839148 6.478340 8.550146 4.846444 5.619287 28 C 4.892882 8.727885 10.568909 3.518430 7.961458 29 C 4.227274 7.475776 9.559880 3.520946 6.910817 30 C 5.089623 8.551521 10.529236 2.596307 7.988909 31 C 6.487794 9.674372 11.654771 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173471 9.426978 2.165717 34 H 4.051308 3.318353 3.932517 11.096048 2.198730 35 H 2.827602 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283498 6.432211 8.038001 10.195575 3.518495 38 H 3.791743 1.953776 4.091988 9.705726 1.947463 39 H 5.313820 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122092 5.853169 15.093024 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403147 3.239100 2.152896 12.836425 4.033930 43 H 3.363211 7.399813 8.747858 7.766866 5.879751 44 H 7.109314 2.106054 2.153127 11.815285 5.000955 45 H 4.119029 8.312120 9.931730 5.643785 7.164698 46 H 2.457036 5.730418 7.888714 5.664870 4.831857 47 H 5.859346 9.680002 11.443515 3.498817 8.942892 48 H 4.855040 7.596780 9.742366 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379651 6.637377 4.749029 27 C 5.235702 5.800055 7.084973 5.411800 4.131518 28 C 7.387083 7.837554 9.481630 7.716448 5.997691 29 C 6.600336 7.063841 8.354739 6.686944 5.520033 30 C 7.569652 7.996584 9.478826 7.745894 6.328445 31 C 8.946677 9.316513 10.778632 9.055797 7.742062 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384087 6.907967 8.652040 6.940978 4.881739 46 H 4.579951 5.191950 6.236107 4.654901 3.720346 47 H 8.327715 8.744612 10.467184 8.689961 6.895536 48 H 7.060014 7.484279 8.597891 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840911 4.573875 5.043306 22 C 6.693527 7.347580 1.374770 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956726 4.416602 7.272373 5.641808 5.158814 26 C 9.162221 9.209599 2.517896 10.531435 10.576824 27 C 8.138297 7.622354 2.489575 9.448137 8.999696 28 C 10.356829 10.203581 3.790191 11.719906 11.585259 29 C 9.459657 8.791322 3.771811 10.753242 10.159595 30 C 10.498891 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243217 5.719866 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315413 5.530939 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830875 7.113644 4.420542 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848152 4.977508 7.979138 6.432626 5.630219 45 H 9.289897 9.603793 2.749820 10.659570 10.943629 46 H 7.373694 6.661024 2.676362 8.640315 8.028284 47 H 11.289504 11.234498 4.665268 12.660537 12.614375 48 H 9.794313 8.868642 4.638838 11.035004 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706256 7.934609 0.000000 26 C 8.868910 3.039610 11.152164 1.406588 9.066581 27 C 7.936427 3.785972 9.804174 1.406209 7.702184 28 C 9.889241 4.425659 12.257748 2.431607 9.869663 29 C 9.059469 4.970883 11.040481 2.431449 8.628037 30 C 9.982943 5.237014 12.215372 2.813405 9.676542 31 C 11.200040 6.645679 13.488121 4.245679 10.739943 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639153 3.882418 34 H 2.657685 4.647861 5.123995 6.047186 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572526 36 H 6.206068 5.795437 4.357346 6.425140 6.646285 37 H 7.052039 4.632482 5.965933 5.385465 7.644049 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081563 8.537162 2.164755 10.008283 6.384892 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995115 5.199193 8.199054 3.155421 43 H 7.676024 1.079824 9.863067 2.953294 8.538013 44 H 3.141000 8.543575 6.308619 8.499102 1.081058 45 H 9.046973 2.742926 11.397142 2.166785 9.472276 46 H 7.318707 4.048893 8.898933 2.148982 6.977371 47 H 10.750859 5.085911 13.248462 3.414307 10.791199 48 H 9.363697 5.911745 11.191081 3.414182 8.700751 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919915 6.828971 6.155800 7.016893 34 H 7.088871 6.485715 8.300281 7.790063 8.618191 35 H 6.265274 4.727604 7.209810 5.916491 7.067705 36 H 7.719054 6.400114 8.782352 7.643943 8.757383 37 H 6.542026 5.591769 7.647031 6.848306 7.788461 38 H 6.968469 5.261092 7.813465 6.331182 7.543007 39 H 8.871366 7.075463 9.757755 8.151958 9.444715 40 H 11.180753 10.266058 12.418307 11.598641 12.618270 41 H 11.281332 9.550891 12.218188 10.634131 11.930883 42 H 9.191292 8.490162 10.293108 9.670344 10.518883 43 H 2.930774 4.329797 4.270005 5.333142 5.316473 44 H 9.628204 8.115852 10.317736 8.917057 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605250 3.473452 3.495094 39 H 10.594618 4.317733 4.553259 4.597393 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134028 5.586657 42 H 11.782953 4.949545 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723458 5.438742 5.937392 44 H 10.961300 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949230 7.117117 6.727750 46 H 4.607559 5.584860 4.428614 5.976739 3.873353 47 H 2.679847 8.980373 7.719580 9.141899 8.228052 48 H 2.681615 8.062939 6.639357 8.306974 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711030 43 H 6.827229 5.587349 6.720144 8.402113 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210397 45 H 8.027518 6.749944 7.501756 9.376933 11.219752 46 H 5.571637 4.981984 4.346235 6.057608 9.511344 47 H 9.767189 8.559496 8.845140 10.815274 13.320747 48 H 7.890368 7.263298 6.407480 8.122903 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916975 4.170808 9.359747 0.000000 45 H 11.718430 9.246658 2.269488 10.116208 0.000000 46 H 8.533418 7.937029 4.799437 7.367504 4.300682 47 H 13.268790 11.107434 4.719933 11.245504 2.456074 48 H 10.577495 10.065102 6.354232 8.869352 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062173844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1332 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001096 -0.000000822 2 9 0.000000173 -0.000001110 -0.000000297 3 9 -0.000000027 -0.000000012 -0.000000109 4 8 -0.000000093 0.000000514 0.000000213 5 7 -0.000000215 -0.000000476 0.000001145 6 7 0.000000099 0.000000006 -0.000000482 7 7 -0.000000232 0.000000020 0.000001335 8 7 -0.000000304 -0.000000697 0.000001998 9 7 -0.000000169 0.000001518 0.000000060 10 6 -0.000000044 -0.000000079 -0.000000015 11 6 0.000000169 -0.000000221 -0.000000646 12 6 -0.000000038 -0.000000597 0.000000474 13 6 -0.000000036 -0.000000049 -0.000000050 14 6 0.000000170 0.000000359 -0.000001078 15 6 0.000000148 -0.000000352 -0.000000605 16 6 0.000000178 -0.000000562 -0.000000140 17 6 -0.000000037 0.000000479 0.000000148 18 6 0.000000179 -0.000000235 -0.000000550 19 6 0.000000110 -0.000000581 -0.000000136 20 6 -0.000000021 0.000000525 0.000000047 21 6 -0.000000193 -0.000000859 0.000001403 22 6 0.000000269 -0.000000844 -0.000000728 23 6 0.000000007 -0.000000014 -0.000000106 24 6 0.000000065 0.000000131 -0.000000451 25 6 -0.000000383 -0.000000053 0.000001891 26 6 -0.000000011 -0.000000140 -0.000000476 27 6 -0.000000046 0.000000700 -0.000000145 28 6 0.000000047 0.000000215 -0.000000275 29 6 -0.000000205 0.000001071 -0.000000113 30 6 -0.000000077 0.000000871 -0.000000243 31 6 -0.000000048 0.000001238 -0.000000060 32 1 0.000000224 -0.000000606 -0.000000796 33 1 -0.000000024 -0.000000541 0.000000526 34 1 0.000000053 -0.000001037 0.000000334 35 1 0.000000087 0.000000748 -0.000000907 36 1 0.000000176 0.000000458 -0.000001088 37 1 0.000000273 0.000000248 -0.000001528 38 1 -0.000000183 0.000000507 0.000000648 39 1 -0.000000160 0.000000882 0.000000216 40 1 0.000000155 -0.000000990 -0.000000289 41 1 -0.000000143 0.000000932 0.000000155 42 1 -0.000000080 -0.000001336 0.000001244 43 1 0.000000276 -0.000001168 -0.000000777 44 1 -0.000000471 0.000000280 0.000002230 45 1 0.000000205 -0.000000561 -0.000000667 46 1 -0.000000047 0.000000900 -0.000000145 47 1 0.000000126 0.000000069 -0.000000407 48 1 -0.000000179 0.000001543 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= 1.86D-11 DEPred=-3.18D-11 R=-5.87D-01 Trust test=-5.87D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00242 0.00324 0.00480 0.00589 Eigenvalues --- 0.00710 0.00957 0.01223 0.01402 0.01460 Eigenvalues --- 0.01749 0.01834 0.01913 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02186 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02257 0.02377 Eigenvalues --- 0.02445 0.02562 0.02846 0.03007 0.03807 Eigenvalues --- 0.04749 0.04881 0.05191 0.05526 0.05602 Eigenvalues --- 0.05612 0.05818 0.05923 0.06428 0.07120 Eigenvalues --- 0.07903 0.08129 0.08271 0.09407 0.12353 Eigenvalues --- 0.14216 0.15103 0.15227 0.15978 0.15993 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16013 0.16088 0.16118 0.16319 0.17325 Eigenvalues --- 0.18122 0.18693 0.19873 0.20670 0.21955 Eigenvalues --- 0.22386 0.22677 0.23004 0.23947 0.24067 Eigenvalues --- 0.24181 0.24413 0.24784 0.24970 0.25019 Eigenvalues --- 0.25228 0.25575 0.25763 0.26056 0.26483 Eigenvalues --- 0.27048 0.27567 0.28220 0.29122 0.30786 Eigenvalues --- 0.31631 0.31882 0.32879 0.34216 0.34430 Eigenvalues --- 0.34537 0.34658 0.34710 0.34835 0.35191 Eigenvalues --- 0.35280 0.35435 0.35484 0.35527 0.35557 Eigenvalues --- 0.35634 0.35702 0.35775 0.35987 0.36097 Eigenvalues --- 0.36154 0.40602 0.40974 0.41396 0.41918 Eigenvalues --- 0.42364 0.42916 0.43871 0.44368 0.45412 Eigenvalues --- 0.45631 0.46158 0.46551 0.46952 0.47155 Eigenvalues --- 0.47285 0.48019 0.49256 0.49404 0.50916 Eigenvalues --- 0.51515 0.53128 0.53578 0.54804 0.59428 Eigenvalues --- 0.62244 0.63548 1.25377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.29068648D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79118 0.20882 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 0.00000 2.50826 R13 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 -0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 -0.00000 0.00000 -0.00000 0.01121 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13129 -0.00000 -0.00000 -0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 -0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 -0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00196 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 -0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.312668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798324 2.573592 2 9 0 -3.572327 -1.095913 1.759668 3 9 0 -7.055162 -1.116406 -1.391831 4 8 0 -0.881665 0.251769 -1.296564 5 7 0 -2.100864 2.061813 0.695103 6 7 0 1.546230 -1.029832 0.246295 7 7 0 -1.783325 2.763936 -0.428283 8 7 0 -3.431125 3.812775 0.715488 9 7 0 8.647344 1.037869 -1.643444 10 6 0 -1.568007 -0.225719 -0.156630 11 6 0 -0.895568 -1.586822 0.253538 12 6 0 -1.421191 0.808181 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941475 15 6 0 0.474557 -1.415535 0.869724 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549153 -0.280406 -1.777047 18 6 0 2.658455 -1.001099 1.070191 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888649 -0.493077 -2.102010 21 6 0 -3.084929 2.704283 1.356085 22 6 0 2.416298 -1.385629 2.367685 23 6 0 -5.756779 -0.905724 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368139 26 6 0 5.139246 -0.613987 1.258926 27 6 0 4.010815 -0.107312 -0.819321 28 6 0 6.345897 -0.201139 0.711880 29 6 0 5.213354 0.307407 -1.376616 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182598 32 1 0 -1.540982 -2.026099 1.019273 33 1 0 -0.359507 1.019333 1.139403 34 1 0 -1.841209 0.425653 1.925554 35 1 0 -0.158878 -2.148435 -1.712446 36 1 0 -1.805013 -2.721176 -1.371826 37 1 0 -0.415314 -3.518358 -0.614487 38 1 0 -1.052803 1.212441 -1.364468 39 1 0 -2.850142 0.033522 -2.542590 40 1 0 -6.007876 -1.435813 0.984256 41 1 0 -5.258280 -0.344624 -3.109980 42 1 0 -3.504668 2.338142 2.282335 43 1 0 3.104591 -1.445429 3.197562 44 1 0 -2.617169 4.566075 -1.130040 45 1 0 5.127238 -0.977061 2.280995 46 1 0 3.098150 -0.075213 -1.402119 47 1 0 7.255156 -0.238573 1.301761 48 1 0 5.246848 0.665942 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155356 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149220 4.802187 7 N 6.021774 4.783941 6.616475 2.806757 1.362279 8 N 7.242197 5.020506 6.470801 4.819634 2.199063 9 N 9.388164 12.862914 15.851590 9.567669 11.047228 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157228 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194647 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224102 6.603763 25 C 7.163257 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739251 12.489296 6.597835 7.739315 27 C 4.998042 8.070474 11.126629 4.928799 6.659670 28 C 6.106560 10.013473 13.596017 7.515093 8.744656 29 C 6.318789 9.433651 12.350868 6.095798 7.801778 30 C 6.798241 10.333819 13.540947 7.306324 8.779788 31 C 8.226543 11.725276 14.803643 8.529977 10.010770 32 H 2.780858 2.353676 6.086636 3.314587 4.138790 33 H 3.351899 3.896307 7.469961 2.606864 2.077617 34 H 3.478415 2.310725 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980445 2.540937 5.224346 36 H 4.792159 3.946027 5.489967 3.113943 5.218880 37 H 3.806424 4.633744 7.103606 3.859607 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943782 3.474262 6.167609 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242427 6.757205 44 H 8.098454 6.428129 7.214907 4.653272 3.141503 45 H 4.459626 8.715982 12.724777 7.100413 7.999705 46 H 4.926664 7.452113 10.206562 3.994619 5.999580 47 H 6.805867 10.871022 14.588051 8.555676 9.653752 48 H 7.141063 9.908691 12.471246 6.240759 8.094135 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642123 12.615628 0.000000 10 C 3.241514 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430212 7.080514 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739071 12.953580 2.585483 17 C 5.533397 3.768996 4.793829 12.268262 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302368 14.259847 3.879736 20 C 6.870976 4.801305 5.348181 13.630011 3.857804 21 C 6.051684 2.209457 1.326262 12.223761 3.629638 22 C 2.320325 6.532470 7.996594 7.796694 4.857184 23 C 7.427016 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700527 8.589656 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662791 4.163408 26 C 3.756077 7.885368 9.661408 4.843463 6.865988 27 C 2.839147 6.478351 8.550158 4.846444 5.619291 28 C 4.892883 8.727880 10.568902 3.518430 7.961456 29 C 4.227273 7.475787 9.559891 3.520946 6.910820 30 C 5.089623 8.551524 10.529239 2.596307 7.988910 31 C 6.487794 9.674375 11.654774 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173471 9.426980 2.165717 34 H 4.051308 3.318353 3.932517 11.096049 2.198730 35 H 2.827602 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283498 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091989 9.705728 1.947463 39 H 5.313821 3.614354 5.023482 11.576242 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618100 5.378657 5.937733 14.050921 4.728058 42 H 6.403146 3.239100 2.152896 12.836427 4.033930 43 H 3.363211 7.399813 8.747856 7.766867 5.879751 44 H 7.109315 2.106054 2.153127 11.815290 5.000956 45 H 4.119030 8.312108 9.931713 5.643785 7.164694 46 H 2.457035 5.730438 7.888735 5.664870 4.831864 47 H 5.859346 9.679993 11.443503 3.498818 8.942890 48 H 4.855040 7.596797 9.742385 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853122 4.508255 17 C 3.587689 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078229 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717958 8.379649 6.637380 4.749030 27 C 5.235701 5.800062 7.084976 5.411796 4.131518 28 C 7.387084 7.837550 9.481629 7.716451 5.997691 29 C 6.600335 7.063847 8.354742 6.686940 5.520033 30 C 7.569652 7.996585 9.478827 7.745893 6.328445 31 C 8.946677 9.316514 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384088 6.907957 8.652037 6.940985 4.881740 46 H 4.579950 5.191963 6.236112 4.654892 3.720346 47 H 8.327716 8.744604 10.467181 8.689966 6.895536 48 H 7.060014 7.484289 8.597896 7.016966 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352056 6.840910 4.573874 5.043306 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416602 7.272373 5.641807 5.158813 26 C 9.162219 9.209598 2.517896 10.531434 10.576824 27 C 8.138299 7.622356 2.489575 9.448139 8.999698 28 C 10.356828 10.203580 3.790191 11.719905 11.585259 29 C 9.459659 8.791325 3.771811 10.753244 10.159598 30 C 10.498891 10.024472 4.287608 11.829376 11.404250 31 C 11.845392 11.243219 5.719866 13.162129 12.614284 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133443 35 H 4.585686 3.871392 4.122720 5.609733 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830876 7.113643 4.420542 5.399416 43 H 7.614367 8.389060 2.218597 8.953257 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289893 9.603791 2.749821 10.659567 10.943627 46 H 7.373698 6.661029 2.676362 8.640319 8.028288 47 H 11.289501 11.234497 4.665269 12.660535 12.614374 48 H 9.794316 8.868646 4.638838 11.035008 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934610 0.000000 26 C 8.868901 3.039610 11.152163 1.406588 9.066573 27 C 7.936437 3.785972 9.804176 1.406209 7.702196 28 C 9.889234 4.425659 12.257747 2.431607 9.869657 29 C 9.059479 4.970883 11.040484 2.431449 8.628049 30 C 9.982944 5.237014 12.215373 2.813406 9.676546 31 C 11.200042 6.645679 13.488122 4.245679 10.739947 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639153 3.882418 34 H 2.657685 4.647858 5.123995 6.047185 4.151559 35 H 6.444108 4.884759 5.766846 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646285 37 H 7.052039 4.632484 5.965934 5.385466 7.644049 38 H 3.708980 5.719581 5.165676 5.633064 3.180315 39 H 4.731570 7.338950 3.378339 7.478496 4.354884 40 H 5.081562 8.537160 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897102 5.629579 42 H 1.080824 6.995112 5.199194 8.199053 3.155421 43 H 7.676022 1.079824 9.863066 2.953294 8.538012 44 H 3.141000 8.543574 6.308618 8.499104 1.081058 45 H 9.046958 2.742926 11.397140 2.166785 9.472261 46 H 7.318726 4.048893 8.898937 2.148982 6.977393 47 H 10.750847 5.085910 13.248460 3.414307 10.791188 48 H 9.363713 5.911746 11.191084 3.414182 8.700771 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737448 4.919923 6.828965 6.155807 7.016893 34 H 7.088865 6.485721 8.300276 7.790068 8.618191 35 H 6.265278 4.727599 7.209813 5.916486 7.067705 36 H 7.719057 6.400110 8.782355 7.643939 8.757383 37 H 6.542032 5.591762 7.647036 6.848300 7.788460 38 H 6.968466 5.261099 7.813462 6.331189 7.543009 39 H 8.871365 7.075466 9.757754 8.151961 9.444716 40 H 11.180751 10.266060 12.418306 11.598644 12.618270 41 H 11.281332 9.550893 12.218188 10.634134 11.930884 42 H 9.191283 8.490171 10.293100 9.670352 10.518884 43 H 2.930773 4.329798 4.270005 5.333143 5.316474 44 H 9.628197 8.115865 10.317730 8.917070 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903081 1.774250 38 H 8.706556 4.050764 2.605249 3.473452 3.495094 39 H 10.594620 4.317732 4.553259 4.597393 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480032 41 H 13.078834 5.804860 6.626886 6.134028 5.586657 42 H 11.782954 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438740 5.937393 44 H 10.961305 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949218 7.117106 6.727757 46 H 4.607560 5.584859 4.428629 5.976750 3.873342 47 H 2.679847 8.980373 7.719571 9.141891 8.228057 48 H 2.681615 8.062938 6.639369 8.306982 6.133097 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711030 43 H 6.827229 5.587350 6.720143 8.402112 9.377414 44 H 7.336353 8.394761 3.707972 4.753273 7.210395 45 H 8.027525 6.749955 7.501749 9.376932 11.219749 46 H 5.571629 4.981971 4.346249 6.057613 9.511347 47 H 9.767193 8.559504 8.845135 10.815273 13.320745 48 H 7.890362 7.263288 6.407491 8.122908 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916974 4.170808 9.359747 0.000000 45 H 11.718429 9.246642 2.269486 10.116193 0.000000 46 H 8.533422 7.937045 4.799438 7.367527 4.300682 47 H 13.268790 11.107421 4.719932 11.245493 2.456074 48 H 10.577499 10.065116 6.354233 8.869374 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061965349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2490 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 3.94D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001105 -0.000000778 2 9 0.000000186 -0.000001116 -0.000000260 3 9 0.000000057 0.000000002 -0.000000095 4 8 -0.000000084 0.000000497 0.000000198 5 7 -0.000000120 -0.000000527 0.000001074 6 7 0.000000072 -0.000000002 -0.000000465 7 7 -0.000000301 0.000000057 0.000001391 8 7 -0.000000332 -0.000000598 0.000001931 9 7 -0.000000277 0.000001480 0.000000114 10 6 0.000000009 -0.000000066 0.000000051 11 6 0.000000151 -0.000000221 -0.000000643 12 6 -0.000000035 -0.000000587 0.000000469 13 6 0.000000065 -0.000000054 0.000000029 14 6 0.000000171 0.000000367 -0.000001064 15 6 0.000000227 -0.000000316 -0.000000665 16 6 0.000000018 -0.000000597 -0.000000135 17 6 -0.000000106 0.000000490 0.000000041 18 6 0.000000054 -0.000000246 -0.000000638 19 6 0.000000087 -0.000000560 -0.000000249 20 6 -0.000000132 0.000000492 0.000000093 21 6 -0.000000183 -0.000000894 0.000001413 22 6 0.000000252 -0.000000860 -0.000000654 23 6 0.000000042 -0.000000026 -0.000000034 24 6 0.000000103 0.000000106 -0.000000347 25 6 -0.000000340 -0.000000096 0.000001878 26 6 0.000000182 -0.000000098 -0.000000507 27 6 -0.000000091 0.000000730 -0.000000238 28 6 0.000000011 0.000000222 -0.000000345 29 6 -0.000000101 0.000001104 -0.000000120 30 6 -0.000000121 0.000000802 -0.000000066 31 6 0.000000076 0.000001288 -0.000000141 32 1 0.000000220 -0.000000610 -0.000000792 33 1 -0.000000041 -0.000000549 0.000000521 34 1 0.000000051 -0.000001038 0.000000338 35 1 0.000000099 0.000000756 -0.000000922 36 1 0.000000156 0.000000453 -0.000001098 37 1 0.000000277 0.000000233 -0.000001525 38 1 -0.000000191 0.000000534 0.000000641 39 1 -0.000000123 0.000000897 0.000000191 40 1 0.000000186 -0.000000979 -0.000000307 41 1 -0.000000126 0.000000933 0.000000156 42 1 -0.000000108 -0.000001352 0.000001295 43 1 0.000000293 -0.000001169 -0.000000759 44 1 -0.000000479 0.000000274 0.000002246 45 1 0.000000190 -0.000000587 -0.000000669 46 1 -0.000000093 0.000000915 -0.000000155 47 1 0.000000076 0.000000052 -0.000000453 48 1 -0.000000190 0.000001568 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000021 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -3.00D-11 DEPred=-2.31D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00243 0.00308 0.00479 0.00603 Eigenvalues --- 0.00700 0.00958 0.01230 0.01403 0.01459 Eigenvalues --- 0.01750 0.01832 0.01914 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02186 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02257 0.02384 Eigenvalues --- 0.02445 0.02561 0.02849 0.03012 0.03808 Eigenvalues --- 0.04745 0.04884 0.05190 0.05526 0.05603 Eigenvalues --- 0.05610 0.05821 0.05943 0.06425 0.07131 Eigenvalues --- 0.07928 0.08126 0.08267 0.09413 0.12366 Eigenvalues --- 0.14226 0.15145 0.15258 0.15977 0.15998 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16012 Eigenvalues --- 0.16013 0.16091 0.16121 0.16312 0.17324 Eigenvalues --- 0.18118 0.18707 0.19978 0.20787 0.21958 Eigenvalues --- 0.22388 0.22688 0.23005 0.23948 0.24058 Eigenvalues --- 0.24188 0.24414 0.24798 0.24958 0.25015 Eigenvalues --- 0.25232 0.25611 0.25768 0.26115 0.26475 Eigenvalues --- 0.27038 0.27518 0.28212 0.29111 0.30793 Eigenvalues --- 0.31650 0.31887 0.33066 0.34267 0.34430 Eigenvalues --- 0.34537 0.34662 0.34708 0.34844 0.35172 Eigenvalues --- 0.35249 0.35436 0.35483 0.35528 0.35558 Eigenvalues --- 0.35634 0.35714 0.35779 0.35990 0.36123 Eigenvalues --- 0.36156 0.40662 0.40985 0.41390 0.41930 Eigenvalues --- 0.42305 0.42968 0.43973 0.44307 0.45402 Eigenvalues --- 0.45631 0.46163 0.46599 0.46898 0.47140 Eigenvalues --- 0.47258 0.48015 0.49123 0.49421 0.50834 Eigenvalues --- 0.51519 0.53041 0.53552 0.54796 0.59494 Eigenvalues --- 0.62365 0.63661 1.25537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-4.96216677D-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= 1.04201180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.452165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798310 2.573601 2 9 0 -3.572330 -1.095907 1.759670 3 9 0 -7.055158 -1.116415 -1.391837 4 8 0 -0.881662 0.251767 -1.296561 5 7 0 -2.100867 2.061816 0.695097 6 7 0 1.546230 -1.029831 0.246299 7 7 0 -1.783326 2.763935 -0.428290 8 7 0 -3.431130 3.812776 0.715473 9 7 0 8.647342 1.037871 -1.643447 10 6 0 -1.568006 -0.225718 -0.156627 11 6 0 -0.895567 -1.586820 0.253547 12 6 0 -1.421193 0.808186 0.996141 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814544 -2.554460 -0.941463 15 6 0 0.474558 -1.415530 0.869732 16 6 0 -3.985491 -0.887742 0.477579 17 6 0 -3.549149 -0.280414 -1.777048 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327561 -1.112584 0.206101 20 6 0 -4.888644 -0.493087 -2.102014 21 6 0 -3.084934 2.704286 1.356074 22 6 0 2.416299 -1.385618 2.367691 23 6 0 -5.756776 -0.905731 -1.099523 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799154 -0.368151 26 6 0 5.139256 -0.614032 1.258910 27 6 0 4.010806 -0.107270 -0.819305 28 6 0 6.345906 -0.201184 0.711863 29 6 0 5.213344 0.307450 -1.376601 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636226 0.691119 -1.182600 32 1 0 -1.540982 -2.026094 1.019283 33 1 0 -0.359509 1.019339 1.139404 34 1 0 -1.841212 0.425660 1.925555 35 1 0 -0.158877 -2.148440 -1.712436 36 1 0 -1.805013 -2.721181 -1.371813 37 1 0 -0.415312 -3.518359 -0.614471 38 1 0 -1.052803 1.212438 -1.364469 39 1 0 -2.850137 0.033512 -2.542591 40 1 0 -6.007878 -1.435812 0.984254 41 1 0 -5.258273 -0.344639 -3.109985 42 1 0 -3.504675 2.338148 2.282325 43 1 0 3.104593 -1.445409 3.197569 44 1 0 -2.617171 4.566070 -1.130055 45 1 0 5.127255 -0.977145 2.280966 46 1 0 3.098134 -0.075138 -1.402092 47 1 0 7.255173 -0.238653 1.301731 48 1 0 5.246832 0.666019 -2.399655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674960 4.289110 6.324005 0.000000 5 N 5.155355 3.642764 6.245114 2.954563 0.000000 6 N 2.575860 5.338007 8.756418 3.149218 4.802189 7 N 6.021772 4.783940 6.616475 2.806757 1.362279 8 N 7.242196 5.020503 6.470801 4.819633 2.199063 9 N 9.388163 12.862916 15.851586 9.567665 11.047228 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419974 2.829400 5.063887 15 C 1.768499 4.155893 7.867705 3.051563 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269535 10.021437 4.438878 5.672149 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040742 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194644 5.923442 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645593 11.182515 5.224099 6.603767 25 C 7.163256 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739262 12.489298 6.597840 7.739342 27 C 4.998041 8.070469 11.126622 4.928786 6.659647 28 C 6.106560 10.013483 13.596018 7.515096 8.744679 29 C 6.318789 9.433646 12.350861 6.095786 7.801757 30 C 6.798241 10.333821 13.540943 7.306321 8.779789 31 C 8.226542 11.725278 14.803639 8.529973 10.010771 32 H 2.780860 2.353677 6.086637 3.314587 4.138789 33 H 3.351897 3.896308 7.469962 2.606863 2.077617 34 H 3.478416 2.310726 6.369326 3.366453 2.063602 35 H 4.396070 4.981466 6.980440 2.540937 5.224346 36 H 4.792160 3.946025 5.489963 3.113945 5.218879 37 H 3.806425 4.633744 7.103603 3.859608 5.974480 38 H 5.276013 4.629981 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893334 40 H 6.955275 2.578507 2.616222 5.859021 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943783 3.474259 6.167609 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242423 6.757204 44 H 8.098452 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715999 12.724781 7.100423 7.999750 46 H 4.926663 7.452100 10.206552 3.994594 5.999532 47 H 6.805867 10.871035 14.588054 8.555683 9.653789 48 H 7.141062 9.908682 12.471235 6.240742 8.094097 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633631 10.642122 12.615629 0.000000 10 C 3.241514 3.009683 4.532243 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050988 5.430213 7.080512 10.145191 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953579 2.585484 17 C 5.533395 3.768997 4.793829 12.268257 2.560017 18 C 1.384441 6.012516 7.770602 6.883894 4.468701 19 C 6.874407 5.290695 5.302367 14.259846 3.879736 20 C 6.870974 4.801307 5.348181 13.630005 3.857804 21 C 6.051687 2.209456 1.326262 12.223763 3.629637 22 C 2.320325 6.532470 7.996597 7.796693 4.857184 23 C 7.427014 5.450258 5.564814 14.544830 4.347098 24 C 2.462242 6.700529 8.589661 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662790 4.163408 26 C 3.756076 7.885395 9.661442 4.843463 6.865996 27 C 2.839149 6.478324 8.550130 4.846445 5.619281 28 C 4.892882 8.727903 10.568932 3.518430 7.961462 29 C 4.227275 7.475761 9.559865 3.520947 6.910812 30 C 5.089623 8.551524 10.529241 2.596307 7.988909 31 C 6.487794 9.674375 11.654776 1.164033 9.306509 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426981 2.165717 34 H 4.051311 3.318353 3.932518 11.096051 2.198731 35 H 2.827600 5.330975 7.220698 9.365193 2.846585 36 H 4.087760 5.565717 7.049370 11.111075 2.785710 37 H 3.283495 6.432211 8.038000 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705726 1.947463 39 H 5.313817 3.614355 5.023482 11.576236 2.721008 40 H 7.600917 6.122090 5.853166 15.093025 4.741138 41 H 7.618097 5.378659 5.937733 14.050915 4.728058 42 H 6.403150 3.239100 2.152896 12.836430 4.033929 43 H 3.363211 7.399810 8.747856 7.766865 5.879750 44 H 7.109317 2.106054 2.153128 11.815288 5.000955 45 H 4.119027 8.312153 9.931771 5.643786 7.164707 46 H 2.457039 5.730382 7.888678 5.664870 4.831845 47 H 5.859345 9.680029 11.443550 3.498817 8.942900 48 H 4.855042 7.596753 9.742337 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853120 4.508257 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874754 5.847800 20 C 4.763358 4.828570 2.447246 4.711096 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554951 24 C 4.958615 5.569068 7.078228 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717979 8.379654 6.637367 4.749028 27 C 5.235703 5.800045 7.084968 5.411808 4.131519 28 C 7.387082 7.837568 9.481633 7.716439 5.997691 29 C 6.600337 7.063832 8.354734 6.686950 5.520034 30 C 7.569652 7.996587 9.478825 7.745893 6.328445 31 C 8.946677 9.316516 10.778632 9.055796 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772360 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650706 6.483479 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907992 8.652047 6.940961 4.881737 46 H 4.579953 5.191926 6.236097 4.654918 3.720348 47 H 8.327713 8.744631 10.467189 8.689949 6.895535 48 H 7.060016 7.484263 8.597883 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805972 4.352055 6.840915 4.573873 5.043306 22 C 6.693528 7.347579 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299761 9.217415 25 C 4.956724 4.416602 7.272376 5.641806 5.158814 26 C 9.162227 9.209600 2.517896 10.531440 10.576825 27 C 8.138293 7.622347 2.489575 9.448133 8.999690 28 C 10.356834 10.203581 3.790191 11.719909 11.585259 29 C 9.459653 8.791316 3.771811 10.753238 10.159589 30 C 10.498891 10.024468 4.287608 11.829375 11.404246 31 C 11.845392 11.243215 5.719866 13.162128 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632500 5.486136 5.771246 34 H 2.901653 4.138220 4.797321 4.180592 5.133444 35 H 4.585684 3.871388 4.122717 5.609730 5.026197 36 H 3.396503 3.027139 5.370721 4.181595 3.873806 37 H 4.567154 4.653688 4.315410 5.530938 5.601406 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727553 4.830875 7.113648 4.420540 5.399415 43 H 7.614370 8.389059 2.218597 8.953260 9.637652 44 H 5.848150 4.977509 7.979140 6.432624 5.630219 45 H 9.289905 9.603796 2.749820 10.659577 10.943631 46 H 7.373685 6.661014 2.676362 8.640308 8.028275 47 H 11.289511 11.234500 4.665269 12.660543 12.614377 48 H 9.794306 8.868633 4.638838 11.034998 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808637 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706256 7.934613 0.000000 26 C 8.868933 3.039611 11.152166 1.406588 9.066604 27 C 7.936413 3.785970 9.804169 1.406209 7.702167 28 C 9.889262 4.425659 12.257749 2.431607 9.869685 29 C 9.059457 4.970882 11.040476 2.431449 8.628022 30 C 9.982948 5.237013 12.215370 2.813405 9.676546 31 C 11.200044 6.645678 13.488119 4.245679 10.739946 32 H 4.987356 4.229479 4.849482 5.704779 6.083195 33 H 3.211532 3.872676 6.152169 4.639158 3.882418 34 H 2.657685 4.647861 5.123997 6.047190 4.151559 35 H 6.444107 4.884759 5.766841 4.929722 6.572526 36 H 6.206066 5.795437 4.357342 6.425138 6.646284 37 H 7.052038 4.632483 5.965931 5.385462 7.644048 38 H 3.708979 5.719579 5.165676 5.633064 3.180315 39 H 4.731570 7.338948 3.378339 7.478492 4.354885 40 H 5.081561 8.537165 2.164755 10.008285 6.384889 41 H 5.827952 9.486181 2.145993 9.897098 5.629580 42 H 1.080824 6.995117 5.199193 8.199060 3.155421 43 H 7.676022 1.079824 9.863068 2.953293 8.538010 44 H 3.141001 8.543574 6.308618 8.499106 1.081058 45 H 9.047011 2.742928 11.397146 2.166785 9.472314 46 H 7.318675 4.048891 8.898925 2.148982 6.977333 47 H 10.750891 5.085911 13.248465 3.414307 10.791232 48 H 9.363672 5.911744 11.191074 3.414182 8.700721 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737473 4.919903 6.828986 6.155791 7.016896 34 H 7.088886 6.485706 8.300294 7.790056 8.618194 35 H 6.265263 4.727612 7.209802 5.916498 7.067704 36 H 7.719045 6.400121 8.782344 7.643949 8.757382 37 H 6.542010 5.591780 7.647018 6.848316 7.788459 38 H 6.968479 5.261080 7.813474 6.331172 7.543008 39 H 8.871365 7.075456 9.757754 8.151951 9.444711 40 H 11.180758 10.266055 12.418312 11.598639 12.618271 41 H 11.281331 9.550884 12.218186 10.634124 11.930878 42 H 9.191316 8.490149 10.293129 9.670333 10.518888 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628228 8.115834 10.317758 8.917040 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268787 0.000000 34 H 9.977622 2.631077 1.779306 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558130 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774249 38 H 8.706554 4.050764 2.605249 3.473452 3.495095 39 H 10.594614 4.317732 4.553259 4.597395 3.562717 40 H 13.977864 4.505865 6.160836 4.659638 6.480029 41 H 13.078827 5.804860 6.626886 6.134030 5.586652 42 H 11.782958 4.949543 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723455 5.438741 5.937393 44 H 10.961303 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949260 7.117142 6.727732 46 H 4.607560 5.584863 4.428586 5.976719 3.873373 47 H 2.679847 8.980371 7.719603 9.141919 8.228039 48 H 2.681615 8.062942 6.639339 8.306959 6.133119 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170385 4.718242 2.451173 0.000000 40 H 4.986712 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305106 4.812202 2.502809 4.302947 42 H 6.468259 7.227327 4.536299 5.386982 4.711028 43 H 6.827230 5.587352 6.720140 8.402110 9.377418 44 H 7.336353 8.394761 3.707971 4.753274 7.210394 45 H 8.027502 6.749917 7.501772 9.376935 11.219760 46 H 5.571652 4.982010 4.346210 6.057596 9.511337 47 H 9.767177 8.559477 8.845154 10.815275 13.320754 48 H 7.890380 7.263317 6.407462 8.122894 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532542 7.670424 0.000000 44 H 5.916976 4.170808 9.359744 0.000000 45 H 11.718430 9.246696 2.269492 10.116246 0.000000 46 H 8.533409 7.936999 4.799434 7.367464 4.300682 47 H 13.268790 11.107465 4.719934 11.245538 2.456075 48 H 10.577487 10.065079 6.354229 8.869319 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062783141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3084 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000001099 -0.000000793 2 9 0.000000156 -0.000001110 -0.000000295 3 9 -0.000000101 -0.000000021 -0.000000131 4 8 -0.000000101 0.000000454 0.000000163 5 7 -0.000000359 -0.000000504 0.000001260 6 7 0.000000169 -0.000000013 -0.000000410 7 7 -0.000000104 0.000000103 0.000001191 8 7 -0.000000226 -0.000000833 0.000001955 9 7 -0.000000167 0.000001522 0.000000053 10 6 -0.000000050 -0.000000146 0.000000041 11 6 0.000000107 -0.000000170 -0.000000654 12 6 0.000000014 -0.000000680 0.000000420 13 6 -0.000000060 -0.000000043 -0.000000129 14 6 0.000000168 0.000000327 -0.000001091 15 6 0.000000136 -0.000000338 -0.000000659 16 6 0.000000262 -0.000000551 -0.000000099 17 6 -0.000000033 0.000000488 0.000000175 18 6 0.000000237 -0.000000186 -0.000000479 19 6 0.000000035 -0.000000590 -0.000000155 20 6 -0.000000017 0.000000531 0.000000039 21 6 -0.000000192 -0.000000692 0.000001377 22 6 0.000000265 -0.000000862 -0.000000811 23 6 0.000000103 0.000000000 -0.000000077 24 6 0.000000074 0.000000139 -0.000000467 25 6 -0.000000504 -0.000000040 0.000002028 26 6 -0.000000125 -0.000000141 -0.000000540 27 6 -0.000000047 0.000000668 -0.000000066 28 6 -0.000000015 0.000000173 -0.000000167 29 6 -0.000000302 0.000001045 -0.000000127 30 6 -0.000000108 0.000000878 -0.000000272 31 6 0.000000063 0.000001270 -0.000000106 32 1 0.000000253 -0.000000603 -0.000000777 33 1 -0.000000014 -0.000000519 0.000000531 34 1 0.000000020 -0.000001035 0.000000338 35 1 0.000000091 0.000000760 -0.000000910 36 1 0.000000177 0.000000454 -0.000001094 37 1 0.000000273 0.000000231 -0.000001530 38 1 -0.000000179 0.000000570 0.000000643 39 1 -0.000000149 0.000000885 0.000000223 40 1 0.000000164 -0.000000995 -0.000000271 41 1 -0.000000148 0.000000932 0.000000156 42 1 -0.000000078 -0.000001323 0.000001239 43 1 0.000000268 -0.000001173 -0.000000810 44 1 -0.000000462 0.000000251 0.000002243 45 1 0.000000222 -0.000000548 -0.000000654 46 1 -0.000000017 0.000000901 -0.000000151 47 1 0.000000170 0.000000077 -0.000000394 48 1 -0.000000161 0.000001551 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000048 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 5.87D-11 DEPred=-4.45D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00104 0.00242 0.00319 0.00479 0.00584 Eigenvalues --- 0.00710 0.00957 0.01225 0.01401 0.01460 Eigenvalues --- 0.01749 0.01831 0.01913 0.01999 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02186 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02257 0.02380 Eigenvalues --- 0.02445 0.02565 0.02849 0.03002 0.03808 Eigenvalues --- 0.04752 0.04885 0.05193 0.05526 0.05602 Eigenvalues --- 0.05612 0.05815 0.05926 0.06428 0.07120 Eigenvalues --- 0.07905 0.08129 0.08274 0.09412 0.12347 Eigenvalues --- 0.14208 0.15073 0.15243 0.15969 0.15988 Eigenvalues --- 0.16001 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16014 0.16089 0.16122 0.16310 0.17322 Eigenvalues --- 0.18134 0.18688 0.19836 0.20695 0.21955 Eigenvalues --- 0.22385 0.22682 0.23009 0.23938 0.24080 Eigenvalues --- 0.24183 0.24412 0.24779 0.24945 0.25015 Eigenvalues --- 0.25230 0.25590 0.25763 0.26091 0.26497 Eigenvalues --- 0.27057 0.27554 0.28207 0.29131 0.30783 Eigenvalues --- 0.31654 0.31899 0.33004 0.34223 0.34431 Eigenvalues --- 0.34538 0.34660 0.34710 0.34834 0.35187 Eigenvalues --- 0.35270 0.35436 0.35497 0.35528 0.35559 Eigenvalues --- 0.35633 0.35707 0.35777 0.35984 0.36094 Eigenvalues --- 0.36151 0.40641 0.41007 0.41518 0.41930 Eigenvalues --- 0.42324 0.42939 0.43873 0.44346 0.45405 Eigenvalues --- 0.45647 0.46151 0.46479 0.46930 0.47155 Eigenvalues --- 0.47243 0.48031 0.49159 0.49437 0.50999 Eigenvalues --- 0.51528 0.53108 0.53568 0.54800 0.59422 Eigenvalues --- 0.62290 0.63580 1.25445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.32897390D-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= 1.03641014D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.592528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798334 2.573583 2 9 0 -3.572323 -1.095916 1.759666 3 9 0 -7.055164 -1.116398 -1.391826 4 8 0 -0.881666 0.251773 -1.296567 5 7 0 -2.100862 2.061811 0.695109 6 7 0 1.546231 -1.029833 0.246290 7 7 0 -1.783327 2.763938 -0.428276 8 7 0 -3.431124 3.812772 0.715504 9 7 0 8.647348 1.037865 -1.643440 10 6 0 -1.568006 -0.225718 -0.156633 11 6 0 -0.895568 -1.586823 0.253530 12 6 0 -1.421187 0.808178 0.996141 13 6 0 -3.056807 -0.467983 -0.479439 14 6 0 -0.814544 -2.554454 -0.941487 15 6 0 0.474557 -1.415539 0.869717 16 6 0 -3.985489 -0.887742 0.477579 17 6 0 -3.549156 -0.280400 -1.777047 18 6 0 2.658455 -1.001101 1.070188 19 6 0 -5.327561 -1.112581 0.206105 20 6 0 -4.888653 -0.493069 -2.102008 21 6 0 -3.084925 2.704278 1.356096 22 6 0 2.416296 -1.385637 2.367680 23 6 0 -5.756781 -0.905718 -1.099517 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611859 3.799156 -0.368125 26 6 0 5.139238 -0.613947 1.258941 27 6 0 4.010824 -0.107351 -0.819334 28 6 0 6.345889 -0.201100 0.711895 29 6 0 5.213363 0.307367 -1.376629 30 6 0 6.392708 0.264626 -0.614115 31 6 0 7.636231 0.691115 -1.182595 32 1 0 -1.540983 -2.026103 1.019263 33 1 0 -0.359503 1.019330 1.139400 34 1 0 -1.841203 0.425647 1.925554 35 1 0 -0.158877 -2.148430 -1.712456 36 1 0 -1.805013 -2.721171 -1.371838 37 1 0 -0.415314 -3.518356 -0.614502 38 1 0 -1.052807 1.212445 -1.364469 39 1 0 -2.850146 0.033529 -2.542590 40 1 0 -6.007875 -1.435812 0.984258 41 1 0 -5.258286 -0.344613 -3.109976 42 1 0 -3.504660 2.338134 2.282347 43 1 0 3.104589 -1.445443 3.197557 44 1 0 -2.617176 4.566077 -1.130025 45 1 0 5.127223 -0.976987 2.281022 46 1 0 3.098164 -0.075280 -1.402144 47 1 0 7.255143 -0.238503 1.301789 48 1 0 5.246865 0.665872 -2.399704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457575 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155354 3.642763 6.245111 2.954564 0.000000 6 N 2.575860 5.338002 8.756421 3.149223 4.802185 7 N 6.021775 4.783939 6.616472 2.806759 1.362279 8 N 7.242194 5.020501 6.470798 4.819635 2.199063 9 N 9.388164 12.862913 15.851595 9.567674 11.047230 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854353 3.110379 6.392897 2.404876 3.867849 12 C 3.743286 2.972529 6.414676 2.420161 1.457454 13 C 5.060675 2.381942 4.152078 2.432485 2.948432 14 C 3.922588 4.126609 6.419980 2.829399 5.063888 15 C 1.768499 4.155889 7.867704 3.051567 4.330731 16 C 5.261363 1.363008 3.601370 3.752307 3.506993 17 C 6.304468 3.629592 3.624829 2.762168 3.700684 18 C 2.554217 6.269527 10.021437 4.438883 5.672143 19 C 6.561741 2.344075 2.353298 4.887275 4.552743 20 C 7.443155 4.124157 2.363614 4.154451 4.703515 21 C 6.040738 3.852519 6.157226 4.231519 1.348350 22 C 1.725421 6.026374 10.193868 5.194649 5.923437 23 C 7.528231 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645585 11.182518 5.224105 6.603760 25 C 7.163257 5.423257 6.704744 4.054565 2.099989 26 C 4.729097 8.739240 12.489294 6.597832 7.739292 27 C 4.998043 8.070478 11.126635 4.928811 6.659693 28 C 6.106560 10.013464 13.596016 7.515090 8.744636 29 C 6.318790 9.433654 12.350875 6.095809 7.801799 30 C 6.798242 10.333816 13.540950 7.306328 8.779788 31 C 8.226543 11.725275 14.803647 8.529981 10.010772 32 H 2.780858 2.353675 6.086634 3.314587 4.138790 33 H 3.351901 3.896307 7.469961 2.606864 2.077618 34 H 3.478410 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981469 6.980449 2.540937 5.224347 36 H 4.792159 3.946030 5.489971 3.113941 5.218880 37 H 3.806423 4.633745 7.103608 3.859608 5.974480 38 H 5.276018 4.629980 6.438366 0.978157 2.462053 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955266 2.578507 2.616222 5.859021 5.251830 41 H 8.399978 5.207719 2.603165 4.774822 5.498988 42 H 5.943776 3.474259 6.167610 4.903226 2.136897 43 H 2.457793 6.838922 11.153085 6.242430 6.757204 44 H 8.098455 6.428125 7.214902 4.653273 3.141503 45 H 4.459626 8.715966 12.724772 7.100405 7.999664 46 H 4.926664 7.452124 10.206572 3.994642 5.999625 47 H 6.805866 10.871009 14.588048 8.555670 9.653721 48 H 7.141063 9.908700 12.471256 6.240776 8.094171 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642130 12.615634 0.000000 10 C 3.241515 3.009684 4.532244 10.400034 0.000000 11 C 2.504530 4.492449 5.983151 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411318 1.555438 13 C 4.693646 3.474145 4.460142 11.857897 1.542538 14 C 3.050991 5.430213 7.080514 10.145191 2.570352 15 C 1.298428 4.924515 6.527891 8.895485 2.577040 16 C 5.538376 4.359456 4.739068 12.953581 2.585483 17 C 5.533399 3.768996 4.793830 12.268267 2.560017 18 C 1.384441 6.012515 7.770595 6.883895 4.468700 19 C 6.874407 5.290692 5.302364 14.259850 3.879736 20 C 6.870978 4.801304 5.348180 13.630017 3.857804 21 C 6.051682 2.209457 1.326262 12.223763 3.629638 22 C 2.320324 6.532471 7.996591 7.796695 4.857184 23 C 7.427017 5.450254 5.564812 14.544838 4.347098 24 C 2.462242 6.700528 8.589654 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662800 4.163408 26 C 3.756078 7.885348 9.661380 4.843463 6.865981 27 C 2.839146 6.478380 8.550186 4.846445 5.619300 28 C 4.892884 8.727864 10.568878 3.518430 7.961450 29 C 4.227272 7.475813 9.559919 3.520947 6.910828 30 C 5.089623 8.551529 10.529241 2.596307 7.988911 31 C 6.487794 9.674382 11.654779 1.164033 9.306512 32 H 3.334805 5.009849 6.144702 10.967223 2.150546 33 H 2.937436 2.743819 4.173472 9.426978 2.165717 34 H 4.051302 3.318353 3.932517 11.096046 2.198731 35 H 2.827603 5.330977 7.220701 9.365193 2.846586 36 H 4.087762 5.565716 7.049372 11.111075 2.785710 37 H 3.283500 6.432212 8.038001 10.195573 3.518495 38 H 3.791747 1.953778 4.091990 9.705735 1.947463 39 H 5.313824 3.614354 5.023484 11.576249 2.721008 40 H 7.600916 6.122087 5.853162 15.093026 4.741138 41 H 7.618103 5.378656 5.937733 14.050929 4.728058 42 H 6.403142 3.239100 2.152896 12.836425 4.033930 43 H 3.363211 7.399816 8.747855 7.766869 5.879751 44 H 7.109318 2.106054 2.153127 11.815302 5.000955 45 H 4.119033 8.312070 9.931663 5.643785 7.164682 46 H 2.457032 5.730492 7.888789 5.664870 4.831881 47 H 5.859348 9.679964 11.443464 3.498818 8.942881 48 H 4.855038 7.596842 9.742433 3.503370 7.229714 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928067 3.097514 0.000000 15 C 1.512041 2.924850 3.897258 2.497874 0.000000 16 C 3.175929 3.117803 1.398046 3.853124 4.508254 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463457 5.945568 4.303657 2.231895 19 C 4.457546 4.424164 2.458007 4.874760 5.847798 20 C 4.763359 4.828570 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665136 6.171530 5.466202 22 C 3.934279 4.628199 6.237230 4.770225 2.452577 23 C 5.091762 5.111418 2.804633 5.212390 6.554951 24 C 4.958616 5.569060 7.078229 5.360967 3.596195 25 C 5.686904 3.496408 4.291718 6.627778 6.184760 26 C 6.194854 6.717938 8.379644 6.637392 4.749030 27 C 5.235700 5.800077 7.084984 5.411785 4.131517 28 C 7.387085 7.837533 9.481625 7.716460 5.997692 29 C 6.600334 7.063859 8.354749 6.686930 5.520032 30 C 7.569652 7.996583 9.478829 7.745894 6.328445 31 C 8.946678 9.316513 10.778636 9.055797 7.742063 32 H 1.093561 2.836906 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587851 34 H 2.782072 1.089290 2.839060 4.260863 3.141258 35 H 2.173296 4.203743 3.569626 1.090481 2.757896 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723347 38 H 3.237059 2.423142 2.761003 3.798054 3.772364 39 H 3.776799 3.894178 2.133264 3.661266 4.979688 40 H 5.166474 5.106206 3.433352 5.650711 6.483476 41 H 5.647085 5.736937 3.432412 5.415956 7.060477 42 H 5.131155 2.887204 3.962616 6.447267 5.649757 43 H 4.968756 5.514317 7.241446 5.806996 3.512378 44 H 6.537304 4.480265 5.094929 7.347584 7.024067 45 H 6.384092 6.907924 8.652028 6.941006 4.881742 46 H 4.579947 5.191995 6.236127 4.654868 3.720344 47 H 8.327718 8.744579 10.467175 8.689981 6.895537 48 H 7.060011 7.484313 8.597907 7.016949 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805972 4.352057 6.840905 4.573872 5.043307 22 C 6.693522 7.347580 1.374771 8.044519 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846111 1.474391 9.299759 9.217420 25 C 4.956722 4.416601 7.272373 5.641802 5.158811 26 C 9.162212 9.209596 2.517896 10.531428 10.576823 27 C 8.138305 7.622365 2.489575 9.448145 8.999706 28 C 10.356822 10.203580 3.790191 11.719900 11.585259 29 C 9.459665 8.791334 3.771811 10.753249 10.159606 30 C 10.498892 10.024476 4.287609 11.829377 11.404255 31 C 11.845393 11.243224 5.719867 13.162131 12.614290 32 H 2.750436 3.859998 4.323019 3.979186 4.826947 33 H 4.150025 4.513186 3.632492 5.486136 5.771246 34 H 2.901653 4.138219 4.797309 4.180591 5.133444 35 H 4.585689 3.871395 4.122722 5.609737 5.026206 36 H 3.396510 3.027142 5.370725 4.181603 3.873811 37 H 4.567156 4.653690 4.315415 5.530941 5.601410 38 H 4.050254 2.937783 4.959919 5.113313 4.262213 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155725 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168398 8.976610 3.404551 1.083821 42 H 3.727555 4.830877 7.113635 4.420541 5.399418 43 H 7.614363 8.389060 2.218598 8.953253 9.637651 44 H 5.848147 4.977506 7.979140 6.432619 5.630215 45 H 9.289881 9.603786 2.749821 10.659558 10.943623 46 H 7.373710 6.661043 2.676362 8.640330 8.028300 47 H 11.289492 11.234494 4.665269 12.660528 12.614373 48 H 9.794326 8.868659 4.638838 11.035017 10.205904 21 22 23 24 25 21 C 0.000000 22 C 6.929224 0.000000 23 C 5.118683 8.891061 0.000000 24 C 7.808627 2.546142 9.845985 0.000000 25 C 2.096542 7.723280 5.706251 7.934611 0.000000 26 C 8.868873 3.039609 11.152160 1.406588 9.066550 27 C 7.936460 3.785973 9.804183 1.406209 7.702228 28 C 9.889210 4.425658 12.257746 2.431607 9.869638 29 C 9.059500 4.970885 11.040490 2.431450 8.628080 30 C 9.982943 5.237014 12.215376 2.813406 9.676551 31 C 11.200042 6.645680 13.488126 4.245680 10.739954 32 H 4.987356 4.229477 4.849479 5.704779 6.083195 33 H 3.211531 3.872673 6.152168 4.639148 3.882419 34 H 2.657685 4.647851 5.123996 6.047178 4.151559 35 H 6.444109 4.884760 5.766850 4.929726 6.572528 36 H 6.206069 5.795438 4.357350 6.425141 6.646284 37 H 7.052039 4.632485 5.965935 5.385468 7.644049 38 H 3.708982 5.719584 5.165674 5.633068 3.180317 39 H 4.731572 7.338951 3.378339 7.478500 4.354885 40 H 5.081559 8.537156 2.164755 10.008282 6.384885 41 H 5.827953 9.486182 2.145993 9.897106 5.629577 42 H 1.080824 6.995104 5.199195 8.199046 3.155421 43 H 7.676018 1.079824 9.863064 2.953295 8.538014 44 H 3.141000 8.543575 6.308613 8.499107 1.081058 45 H 9.046909 2.742923 11.397134 2.166786 9.472218 46 H 7.318772 4.048895 8.898948 2.148982 6.977451 47 H 10.750810 5.085909 13.248457 3.414307 10.791155 48 H 9.363752 5.911747 11.191095 3.414182 8.700823 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832055 6.155047 8.101102 7.537013 8.417767 33 H 5.737424 4.919939 6.828945 6.155821 7.016890 34 H 7.088842 6.485731 8.300256 7.790077 8.618186 35 H 6.265290 4.727587 7.209824 5.916476 7.067705 36 H 7.719069 6.400100 8.782364 7.643930 8.757383 37 H 6.542051 5.591745 7.647051 6.848285 7.788461 38 H 6.968458 5.261120 7.813457 6.331208 7.543015 39 H 8.871366 7.075477 9.757756 8.151971 9.444722 40 H 11.180744 10.266064 12.418301 11.598648 12.618270 41 H 11.281333 9.550902 12.218190 10.634143 11.930890 42 H 9.191252 8.490190 10.293073 9.670370 10.518880 43 H 2.930771 4.329800 4.270004 5.333146 5.316475 44 H 9.628175 8.115900 10.317712 8.917105 9.997332 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268790 0.000000 34 H 9.977615 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267088 4.763529 0.000000 36 H 10.040747 2.504037 4.731508 4.558132 1.775899 37 H 9.103283 2.482566 4.865170 4.903080 1.774250 38 H 8.706562 4.050764 2.605250 3.473453 3.495095 39 H 10.594627 4.317730 4.553259 4.597394 3.562724 40 H 13.977864 4.505862 6.160836 4.659638 6.480036 41 H 13.078841 5.804857 6.626886 6.134030 5.586661 42 H 11.782951 4.949543 3.596886 2.559688 6.876189 43 H 6.654802 5.163668 4.723457 5.438734 5.937393 44 H 10.961315 7.016728 4.777740 5.204024 7.174055 45 H 4.590678 6.867142 5.949180 7.117071 6.727779 46 H 4.607560 5.584855 4.428666 5.976776 3.873314 47 H 2.679847 8.980376 7.719543 9.141864 8.228073 48 H 2.681616 8.062936 6.639394 8.307001 6.133078 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004897 4.832114 0.000000 39 H 3.170384 4.718244 2.451172 0.000000 40 H 4.986721 6.178168 6.089539 4.956700 0.000000 41 H 4.538087 6.305110 4.812201 2.502809 4.302947 42 H 6.468264 7.227328 4.536301 5.386985 4.711028 43 H 6.827229 5.587350 6.720148 8.402114 9.377408 44 H 7.336352 8.394762 3.707973 4.753273 7.210389 45 H 8.027545 6.749988 7.501732 9.376929 11.219738 46 H 5.571607 4.981936 4.346288 6.057628 9.511357 47 H 9.767208 8.559528 8.845123 10.815273 13.320736 48 H 7.890345 7.263262 6.407520 8.122922 11.938904 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532544 7.670413 0.000000 44 H 5.916972 4.170808 9.359751 0.000000 45 H 11.718428 9.246590 2.269479 10.116151 0.000000 46 H 8.533434 7.937086 4.799441 7.367589 4.300682 47 H 13.268791 11.107381 4.719930 11.245460 2.456074 48 H 10.577511 10.065150 6.354237 8.869432 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061773681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001095 -0.000000722 2 9 0.000000204 -0.000001135 -0.000000164 3 9 0.000000080 0.000000010 -0.000000106 4 8 -0.000000135 0.000000558 0.000000232 5 7 0.000000002 -0.000000429 0.000000906 6 7 -0.000000153 -0.000000061 -0.000000415 7 7 -0.000000539 -0.000000055 0.000001581 8 7 -0.000000459 -0.000000382 0.000001830 9 7 -0.000000402 0.000001446 0.000000179 10 6 0.000000061 -0.000000023 0.000000138 11 6 0.000000225 -0.000000249 -0.000000641 12 6 -0.000000045 -0.000000470 0.000000425 13 6 0.000000127 -0.000000095 0.000000151 14 6 0.000000152 0.000000420 -0.000001013 15 6 0.000000278 -0.000000234 -0.000000870 16 6 -0.000000023 -0.000000578 -0.000000279 17 6 -0.000000167 0.000000507 -0.000000050 18 6 0.000000112 -0.000000249 -0.000000570 19 6 -0.000000067 -0.000000550 -0.000000430 20 6 -0.000000197 0.000000470 0.000000108 21 6 -0.000000029 -0.000001187 0.000001462 22 6 0.000000149 -0.000000890 -0.000000626 23 6 0.000000144 -0.000000048 0.000000147 24 6 0.000000042 0.000000066 -0.000000366 25 6 -0.000000080 -0.000000148 0.000001770 26 6 0.000000408 -0.000000034 -0.000000555 27 6 -0.000000076 0.000000771 -0.000000300 28 6 0.000000014 0.000000290 -0.000000604 29 6 0.000000093 0.000001134 -0.000000035 30 6 -0.000000137 0.000000741 0.000000112 31 6 0.000000093 0.000001289 -0.000000178 32 1 0.000000226 -0.000000647 -0.000000781 33 1 -0.000000100 -0.000000555 0.000000511 34 1 0.000000058 -0.000001044 0.000000342 35 1 0.000000107 0.000000756 -0.000000933 36 1 0.000000133 0.000000448 -0.000001124 37 1 0.000000289 0.000000216 -0.000001537 38 1 -0.000000145 0.000000490 0.000000648 39 1 -0.000000103 0.000000901 0.000000179 40 1 0.000000237 -0.000000967 -0.000000313 41 1 -0.000000110 0.000000932 0.000000170 42 1 -0.000000189 -0.000001374 0.000001399 43 1 0.000000342 -0.000001160 -0.000000723 44 1 -0.000000516 0.000000318 0.000002243 45 1 0.000000165 -0.000000639 -0.000000613 46 1 -0.000000151 0.000000926 -0.000000174 47 1 -0.000000005 0.000000039 -0.000000494 48 1 -0.000000202 0.000001569 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000070 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= -8.19D-12 DEPred=-1.59D-11 R= 5.14D-01 Trust test= 5.14D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00111 0.00243 0.00308 0.00481 0.00603 Eigenvalues --- 0.00702 0.00958 0.01226 0.01406 0.01458 Eigenvalues --- 0.01750 0.01826 0.01915 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02187 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02257 0.02384 Eigenvalues --- 0.02445 0.02565 0.02851 0.03022 0.03811 Eigenvalues --- 0.04736 0.04877 0.05190 0.05526 0.05604 Eigenvalues --- 0.05609 0.05823 0.05945 0.06425 0.07132 Eigenvalues --- 0.07909 0.08126 0.08259 0.09414 0.12342 Eigenvalues --- 0.14202 0.15101 0.15250 0.15973 0.15995 Eigenvalues --- 0.16001 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16016 0.16089 0.16122 0.16316 0.17321 Eigenvalues --- 0.18119 0.18690 0.19999 0.20784 0.21958 Eigenvalues --- 0.22384 0.22695 0.22961 0.23957 0.24034 Eigenvalues --- 0.24193 0.24421 0.24806 0.24961 0.25014 Eigenvalues --- 0.25225 0.25597 0.25771 0.26114 0.26469 Eigenvalues --- 0.27050 0.27505 0.28200 0.29083 0.30792 Eigenvalues --- 0.31635 0.31900 0.33096 0.34247 0.34430 Eigenvalues --- 0.34537 0.34668 0.34709 0.34840 0.35180 Eigenvalues --- 0.35247 0.35437 0.35479 0.35527 0.35555 Eigenvalues --- 0.35635 0.35720 0.35781 0.35996 0.36147 Eigenvalues --- 0.36167 0.40634 0.41026 0.41452 0.41938 Eigenvalues --- 0.42261 0.43007 0.44058 0.44321 0.45379 Eigenvalues --- 0.45656 0.46162 0.46604 0.46893 0.47139 Eigenvalues --- 0.47243 0.48042 0.49185 0.49403 0.50746 Eigenvalues --- 0.51535 0.53068 0.53532 0.54789 0.59495 Eigenvalues --- 0.62241 0.63739 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.21733942D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40627 0.59373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 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-0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 0.00000 0.00000 3.13840 D101 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00001 0.00000 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00001 0.00000 0.00001 -3.13129 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 0.00000 -0.00000 -0.00311 D108 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13324 -0.00000 -0.00000 -0.00000 -0.00000 3.13323 D112 -0.00526 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.221445D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798319 2.573594 2 9 0 -3.572328 -1.095913 1.759668 3 9 0 -7.055161 -1.116408 -1.391832 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100865 2.061814 0.695102 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783325 2.763936 -0.428284 8 7 0 -3.431127 3.812775 0.715484 9 7 0 8.647345 1.037869 -1.643445 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895567 -1.586822 0.253540 12 6 0 -1.421192 0.808182 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941473 15 6 0 0.474558 -1.415534 0.869726 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001097 1.070192 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888648 -0.493079 -2.102011 21 6 0 -3.084931 2.704283 1.356082 22 6 0 2.416298 -1.385626 2.367687 23 6 0 -5.756778 -0.905726 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611857 3.799155 -0.368142 26 6 0 5.139249 -0.613997 1.258923 27 6 0 4.010813 -0.107303 -0.819317 28 6 0 6.345899 -0.201150 0.711876 29 6 0 5.213352 0.307417 -1.376612 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182598 32 1 0 -1.540982 -2.026099 1.019275 33 1 0 -0.359507 1.019335 1.139404 34 1 0 -1.841210 0.425654 1.925555 35 1 0 -0.158877 -2.148436 -1.712444 36 1 0 -1.805013 -2.721177 -1.371823 37 1 0 -0.415313 -3.518358 -0.614484 38 1 0 -1.052803 1.212441 -1.364468 39 1 0 -2.850141 0.033520 -2.542590 40 1 0 -6.007877 -1.435814 0.984255 41 1 0 -5.258279 -0.344627 -3.109980 42 1 0 -3.504671 2.338143 2.282332 43 1 0 3.104591 -1.445423 3.197564 44 1 0 -2.617170 4.566074 -1.130044 45 1 0 5.127242 -0.977081 2.280989 46 1 0 3.098146 -0.075195 -1.402113 47 1 0 7.255161 -0.238592 1.301754 48 1 0 5.246845 0.665960 -2.399675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802188 7 N 6.021773 4.783942 6.616475 2.806757 1.362279 8 N 7.242196 5.020505 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851590 9.567669 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040741 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194646 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224102 6.603764 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739253 12.489297 6.597837 7.739322 27 C 4.998042 8.070473 11.126628 4.928796 6.659665 28 C 6.106560 10.013476 13.596018 7.515094 8.744662 29 C 6.318789 9.433650 12.350867 6.095796 7.801774 30 C 6.798241 10.333820 13.540947 7.306324 8.779789 31 C 8.226543 11.725278 14.803643 8.529977 10.010772 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351898 3.896308 7.469962 2.606864 2.077617 34 H 3.478415 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980444 2.540937 5.224346 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806425 4.633744 7.103606 3.859607 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943782 3.474262 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242426 6.757204 44 H 8.098452 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100416 7.999716 46 H 4.926663 7.452110 10.206560 3.994614 5.999570 47 H 6.805867 10.871025 14.588052 8.555678 9.653762 48 H 7.141063 9.908690 12.471244 6.240756 8.094127 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642124 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533397 3.768997 4.793829 12.268262 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259848 3.879736 20 C 6.870976 4.801306 5.348180 13.630010 3.857804 21 C 6.051686 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532469 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700527 8.589658 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662792 4.163408 26 C 3.756077 7.885375 9.661417 4.843463 6.865990 27 C 2.839148 6.478346 8.550152 4.846445 5.619289 28 C 4.892883 8.727886 10.568910 3.518430 7.961458 29 C 4.227274 7.475781 9.559886 3.520947 6.910819 30 C 5.089623 8.551525 10.529240 2.596307 7.988910 31 C 6.487795 9.674376 11.654777 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426981 2.165717 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705729 1.947463 39 H 5.313820 3.614354 5.023481 11.576241 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050921 4.728058 42 H 6.403148 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399812 8.747856 7.766867 5.879750 44 H 7.109316 2.106054 2.153127 11.815291 5.000955 45 H 4.119029 8.312118 9.931727 5.643786 7.164697 46 H 2.457036 5.730425 7.888722 5.664870 4.831860 47 H 5.859346 9.680002 11.443515 3.498818 8.942893 48 H 4.855040 7.596788 9.742375 3.503370 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379650 6.637377 4.749029 27 C 5.235702 5.800058 7.084974 5.411798 4.131518 28 C 7.387083 7.837554 9.481630 7.716448 5.997691 29 C 6.600336 7.063844 8.354741 6.686942 5.520033 30 C 7.569652 7.996586 9.478827 7.745893 6.328445 31 C 8.946678 9.316516 10.778634 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907965 8.652040 6.940980 4.881739 46 H 4.579951 5.191955 6.236109 4.654898 3.720346 47 H 8.327715 8.744611 10.467184 8.689962 6.895536 48 H 7.060014 7.484284 8.597894 7.016970 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043305 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162221 9.209599 2.517896 10.531435 10.576824 27 C 8.138298 7.622355 2.489575 9.448138 8.999697 28 C 10.356830 10.203581 3.790191 11.719906 11.585260 29 C 9.459658 8.791323 3.771811 10.753243 10.159596 30 C 10.498892 10.024472 4.287608 11.829376 11.404250 31 C 11.845393 11.243219 5.719867 13.162130 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315412 5.530940 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420541 5.399415 43 H 7.614367 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289896 9.603793 2.749820 10.659570 10.943628 46 H 7.373696 6.661026 2.676362 8.640317 8.028286 47 H 11.289504 11.234498 4.665269 12.660537 12.614376 48 H 9.794315 8.868644 4.638838 11.035006 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934611 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066581 27 C 7.936432 3.785972 9.804175 1.406209 7.702190 28 C 9.889242 4.425659 12.257748 2.431607 9.869664 29 C 9.059475 4.970883 11.040482 2.431449 8.628044 30 C 9.982946 5.237014 12.215373 2.813406 9.676547 31 C 11.200044 6.645680 13.488122 4.245680 10.739948 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639155 3.882418 34 H 2.657685 4.647859 5.123995 6.047187 4.151559 35 H 6.444108 4.884759 5.766845 4.929723 6.572526 36 H 6.206068 5.795438 4.357346 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385465 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478495 4.354883 40 H 5.081562 8.537161 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995113 5.199193 8.199055 3.155421 43 H 7.676021 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543573 6.308618 8.499105 1.081058 45 H 9.046971 2.742926 11.397142 2.166785 9.472274 46 H 7.318715 4.048893 8.898935 2.148982 6.977379 47 H 10.750858 5.085911 13.248462 3.414307 10.791200 48 H 9.363704 5.911745 11.191082 3.414182 8.700761 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919919 6.828971 6.155804 7.016895 34 H 7.088870 6.485718 8.300281 7.790066 8.618193 35 H 6.265274 4.727602 7.209810 5.916489 7.067704 36 H 7.719054 6.400112 8.782352 7.643942 8.757382 37 H 6.542027 5.591766 7.647031 6.848303 7.788459 38 H 6.968469 5.261095 7.813466 6.331186 7.543010 39 H 8.871366 7.075465 9.757755 8.151959 9.444716 40 H 11.180753 10.266059 12.418308 11.598643 12.618271 41 H 11.281332 9.550891 12.218188 10.634132 11.930884 42 H 9.191292 8.490167 10.293108 9.670349 10.518886 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628205 8.115858 10.317737 8.917064 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706556 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317732 4.553259 4.597393 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480032 41 H 13.078833 5.804860 6.626886 6.134028 5.586657 42 H 11.782957 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723456 5.438740 5.937393 44 H 10.961306 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867137 5.949228 7.117115 6.727751 46 H 4.607560 5.584859 4.428620 5.976743 3.873349 47 H 2.679847 8.980373 7.719579 9.141898 8.228053 48 H 2.681615 8.062939 6.639363 8.306978 6.133102 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377414 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027519 6.749946 7.501755 9.376933 11.219752 46 H 5.571634 4.981980 4.346240 6.057610 9.511345 47 H 9.767189 8.559497 8.845140 10.815274 13.320747 48 H 7.890366 7.263295 6.407485 8.122905 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718430 9.246655 2.269487 10.116206 0.000000 46 H 8.533419 7.937035 4.799437 7.367512 4.300682 47 H 13.268791 11.107433 4.719932 11.245504 2.456074 48 H 10.577497 10.065109 6.354232 8.869362 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061660942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2445 923. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1639 760. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000001096 -0.000000823 2 9 0.000000165 -0.000001108 -0.000000323 3 9 -0.000000037 -0.000000014 -0.000000112 4 8 -0.000000091 0.000000510 0.000000210 5 7 -0.000000250 -0.000000453 0.000001159 6 7 0.000000069 0.000000012 -0.000000492 7 7 -0.000000227 0.000000032 0.000001313 8 7 -0.000000310 -0.000000722 0.000002029 9 7 -0.000000149 0.000001523 0.000000052 10 6 -0.000000040 -0.000000088 -0.000000001 11 6 0.000000157 -0.000000209 -0.000000625 12 6 -0.000000016 -0.000000609 0.000000482 13 6 -0.000000047 -0.000000053 -0.000000062 14 6 0.000000171 0.000000352 -0.000001077 15 6 0.000000168 -0.000000350 -0.000000618 16 6 0.000000202 -0.000000562 -0.000000108 17 6 -0.000000034 0.000000478 0.000000157 18 6 0.000000157 -0.000000240 -0.000000559 19 6 0.000000110 -0.000000583 -0.000000131 20 6 -0.000000019 0.000000527 0.000000043 21 6 -0.000000195 -0.000000865 0.000001417 22 6 0.000000240 -0.000000858 -0.000000696 23 6 0.000000014 -0.000000012 -0.000000111 24 6 0.000000106 0.000000136 -0.000000437 25 6 -0.000000356 -0.000000061 0.000001870 26 6 0.000000039 -0.000000121 -0.000000495 27 6 -0.000000022 0.000000712 -0.000000180 28 6 0.000000043 0.000000236 -0.000000338 29 6 -0.000000126 0.000001077 -0.000000090 30 6 -0.000000056 0.000000871 -0.000000233 31 6 -0.000000190 0.000001191 0.000000002 32 1 0.000000229 -0.000000598 -0.000000799 33 1 -0.000000033 -0.000000544 0.000000523 34 1 0.000000053 -0.000001035 0.000000323 35 1 0.000000089 0.000000751 -0.000000911 36 1 0.000000177 0.000000458 -0.000001089 37 1 0.000000272 0.000000246 -0.000001528 38 1 -0.000000186 0.000000515 0.000000646 39 1 -0.000000161 0.000000884 0.000000215 40 1 0.000000154 -0.000000990 -0.000000289 41 1 -0.000000146 0.000000931 0.000000154 42 1 -0.000000076 -0.000001331 0.000001232 43 1 0.000000283 -0.000001170 -0.000000770 44 1 -0.000000472 0.000000284 0.000002227 45 1 0.000000205 -0.000000564 -0.000000671 46 1 -0.000000060 0.000000903 -0.000000149 47 1 0.000000101 0.000000065 -0.000000426 48 1 -0.000000183 0.000001541 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= 3.64D-11 DEPred=-2.22D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00102 0.00242 0.00323 0.00481 0.00584 Eigenvalues --- 0.00713 0.00957 0.01224 0.01403 0.01460 Eigenvalues --- 0.01749 0.01835 0.01914 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02187 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02257 0.02379 Eigenvalues --- 0.02445 0.02568 0.02848 0.03009 0.03810 Eigenvalues --- 0.04750 0.04884 0.05194 0.05526 0.05602 Eigenvalues --- 0.05612 0.05818 0.05927 0.06429 0.07122 Eigenvalues --- 0.07907 0.08129 0.08266 0.09415 0.12352 Eigenvalues --- 0.14194 0.15111 0.15235 0.15973 0.15989 Eigenvalues --- 0.16001 0.16005 0.16006 0.16008 0.16012 Eigenvalues --- 0.16013 0.16089 0.16120 0.16316 0.17319 Eigenvalues --- 0.18137 0.18719 0.19887 0.20678 0.21956 Eigenvalues --- 0.22385 0.22682 0.23003 0.23934 0.24076 Eigenvalues --- 0.24178 0.24413 0.24781 0.24950 0.25015 Eigenvalues --- 0.25227 0.25592 0.25763 0.26092 0.26503 Eigenvalues --- 0.27062 0.27590 0.28221 0.29137 0.30789 Eigenvalues --- 0.31646 0.31899 0.32965 0.34251 0.34430 Eigenvalues --- 0.34538 0.34659 0.34712 0.34839 0.35194 Eigenvalues --- 0.35270 0.35437 0.35491 0.35528 0.35557 Eigenvalues --- 0.35635 0.35710 0.35778 0.35982 0.36100 Eigenvalues --- 0.36153 0.40609 0.41021 0.41478 0.41929 Eigenvalues --- 0.42308 0.42948 0.43874 0.44356 0.45430 Eigenvalues --- 0.45663 0.46164 0.46538 0.46927 0.47152 Eigenvalues --- 0.47285 0.48036 0.49181 0.49431 0.51016 Eigenvalues --- 0.51533 0.53117 0.53559 0.54833 0.59482 Eigenvalues --- 0.62411 0.63571 1.25481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.71322294D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.80732 0.19268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 0.00000 1.55613 A2 1.87838 -0.00000 -0.00000 0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 -0.00000 -0.00000 -0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 -0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 -0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 -0.00000 0.00000 -0.00000 1.91947 A13 1.90853 0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 0.00000 1.97764 A17 1.85245 -0.00000 -0.00000 0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 0.00000 -0.00000 1.89870 A20 1.87020 0.00000 -0.00000 0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 -0.00000 0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 -0.00000 0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 0.00000 2.11223 A50 2.12400 0.00000 -0.00000 0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 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0.00000 2.11012 A73 2.07317 -0.00000 -0.00000 0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 -0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 -0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 -0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 -0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 0.00000 2.08984 A81 2.08735 -0.00000 -0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 -0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 -0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 -0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 -0.00000 0.00000 -0.00000 -2.78591 D6 -0.70834 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D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.296700D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798320 2.573592 2 9 0 -3.572327 -1.095914 1.759667 3 9 0 -7.055161 -1.116407 -1.391832 4 8 0 -0.881665 0.251771 -1.296563 5 7 0 -2.100866 2.061813 0.695104 6 7 0 1.546231 -1.029832 0.246295 7 7 0 -1.783327 2.763937 -0.428282 8 7 0 -3.431128 3.812774 0.715490 9 7 0 8.647346 1.037865 -1.643445 10 6 0 -1.568007 -0.225718 -0.156629 11 6 0 -0.895567 -1.586821 0.253538 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814543 -2.554456 -0.941476 15 6 0 0.474558 -1.415534 0.869724 16 6 0 -3.985490 -0.887744 0.477579 17 6 0 -3.549153 -0.280406 -1.777047 18 6 0 2.658456 -1.001097 1.070191 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888649 -0.493077 -2.102011 21 6 0 -3.084931 2.704282 1.356086 22 6 0 2.416298 -1.385626 2.367686 23 6 0 -5.756779 -0.905725 -1.099520 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611859 3.799155 -0.368137 26 6 0 5.139247 -0.613987 1.258926 27 6 0 4.010816 -0.107313 -0.819321 28 6 0 6.345898 -0.201141 0.711879 29 6 0 5.213355 0.307405 -1.376616 30 6 0 6.392708 0.264625 -0.614117 31 6 0 7.636230 0.691115 -1.182598 32 1 0 -1.540982 -2.026099 1.019273 33 1 0 -0.359508 1.019334 1.139404 34 1 0 -1.841209 0.425653 1.925555 35 1 0 -0.158877 -2.148433 -1.712446 36 1 0 -1.805012 -2.721175 -1.371827 37 1 0 -0.415312 -3.518356 -0.614488 38 1 0 -1.052804 1.212443 -1.364468 39 1 0 -2.850142 0.033523 -2.542590 40 1 0 -6.007876 -1.435815 0.984255 41 1 0 -5.258279 -0.344624 -3.109980 42 1 0 -3.504670 2.338141 2.282336 43 1 0 3.104591 -1.445424 3.197563 44 1 0 -2.617173 4.566075 -1.130039 45 1 0 5.127239 -0.977061 2.280995 46 1 0 3.098151 -0.075213 -1.402120 47 1 0 7.255158 -0.238575 1.301761 48 1 0 5.246850 0.665940 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155353 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149221 4.802188 7 N 6.021772 4.783941 6.616474 2.806757 1.362279 8 N 7.242194 5.020505 6.470800 4.819634 2.199063 9 N 9.388164 12.862916 15.851591 9.567671 11.047233 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743285 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624829 2.762168 3.700683 18 C 2.554217 6.269531 10.021437 4.438881 5.672147 19 C 6.561745 2.344075 2.353298 4.887276 4.552745 20 C 7.443156 4.124157 2.363614 4.154451 4.703514 21 C 6.040739 3.852522 6.157227 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194646 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182517 5.224103 6.603765 25 C 7.163255 5.423260 6.704747 4.054563 2.099989 26 C 4.729097 8.739251 12.489297 6.597836 7.739318 27 C 4.998042 8.070475 11.126630 4.928800 6.659673 28 C 6.106560 10.013474 13.596018 7.515094 8.744659 29 C 6.318789 9.433652 12.350869 6.095799 7.801782 30 C 6.798241 10.333820 13.540948 7.306326 8.779791 31 C 8.226543 11.725278 14.803644 8.529979 10.010775 32 H 2.780859 2.353676 6.086636 3.314587 4.138790 33 H 3.351897 3.896307 7.469961 2.606864 2.077617 34 H 3.478413 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980445 2.540937 5.224347 36 H 4.792160 3.946027 5.489967 3.113943 5.218880 37 H 3.806426 4.633744 7.103606 3.859607 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339897 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399979 5.207719 2.603164 4.774822 5.498988 42 H 5.943779 3.474261 6.167609 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242426 6.757204 44 H 8.098452 6.428129 7.214906 4.653272 3.141503 45 H 4.459626 8.715982 12.724777 7.100414 7.999707 46 H 4.926664 7.452114 10.206563 3.994620 5.999583 47 H 6.805867 10.871022 14.588052 8.555677 9.653755 48 H 7.141063 9.908693 12.471247 6.240761 8.094139 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642128 12.615635 0.000000 10 C 3.241515 3.009683 4.532244 10.400034 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474146 4.460143 11.857896 1.542538 14 C 3.050989 5.430213 7.080513 10.145190 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953581 2.585483 17 C 5.533397 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468701 19 C 6.874407 5.290695 5.302367 14.259849 3.879736 20 C 6.870976 4.801305 5.348180 13.630012 3.857804 21 C 6.051686 2.209457 1.326262 12.223766 3.629637 22 C 2.320325 6.532469 7.996594 7.796694 4.857184 23 C 7.427016 5.450256 5.564813 14.544835 4.347098 24 C 2.462242 6.700529 8.589659 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662797 4.163408 26 C 3.756077 7.885371 9.661411 4.843463 6.865989 27 C 2.839147 6.478355 8.550161 4.846445 5.619292 28 C 4.892883 8.727884 10.568906 3.518430 7.961457 29 C 4.227273 7.475791 9.559896 3.520947 6.910821 30 C 5.089623 8.551529 10.529243 2.596307 7.988911 31 C 6.487795 9.674380 11.654780 1.164033 9.306512 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173471 9.426983 2.165717 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330975 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283497 6.432211 8.038001 10.195572 3.518495 38 H 3.791745 1.953776 4.091989 9.705732 1.947463 39 H 5.313821 3.614354 5.023482 11.576243 2.721008 40 H 7.600917 6.122090 5.853166 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050923 4.728058 42 H 6.403148 3.239100 2.152896 12.836431 4.033930 43 H 3.363211 7.399812 8.747855 7.766867 5.879750 44 H 7.109317 2.106054 2.153128 11.815297 5.000955 45 H 4.119030 8.312110 9.931716 5.643786 7.164694 46 H 2.457035 5.730441 7.888739 5.664870 4.831865 47 H 5.859347 9.679997 11.443507 3.498818 8.942891 48 H 4.855040 7.596802 9.742390 3.503370 7.229703 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508255 17 C 3.587689 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945569 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194852 6.717959 8.379649 6.637380 4.749029 27 C 5.235701 5.800064 7.084977 5.411795 4.131518 28 C 7.387084 7.837552 9.481630 7.716450 5.997691 29 C 6.600335 7.063849 8.354743 6.686939 5.520033 30 C 7.569652 7.996587 9.478828 7.745892 6.328445 31 C 8.946678 9.316517 10.778635 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384088 6.907958 8.652037 6.940985 4.881740 46 H 4.579950 5.191965 6.236113 4.654891 3.720346 47 H 8.327716 8.744606 10.467182 8.689965 6.895536 48 H 7.060014 7.484292 8.597897 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846109 1.474391 9.299761 9.217418 25 C 4.956725 4.416601 7.272375 5.641806 5.158813 26 C 9.162220 9.209598 2.517896 10.531434 10.576824 27 C 8.138300 7.622357 2.489575 9.448140 8.999699 28 C 10.356829 10.203581 3.790191 11.719905 11.585260 29 C 9.459660 8.791326 3.771811 10.753245 10.159599 30 C 10.498892 10.024473 4.287608 11.829377 11.404251 31 C 11.845394 11.243220 5.719867 13.162131 12.614286 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797317 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937784 4.959917 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113643 4.420541 5.399415 43 H 7.614366 8.389060 2.218597 8.953257 9.637651 44 H 5.848150 4.977508 7.979140 6.432624 5.630218 45 H 9.289893 9.603791 2.749821 10.659568 10.943627 46 H 7.373699 6.661030 2.676362 8.640320 8.028289 47 H 11.289502 11.234498 4.665269 12.660536 12.614375 48 H 9.794318 8.868648 4.638838 11.035009 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808634 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706254 7.934613 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066576 27 C 7.936440 3.785972 9.804177 1.406209 7.702200 28 C 9.889238 4.425659 12.257748 2.431607 9.869661 29 C 9.059483 4.970883 11.040484 2.431449 8.628054 30 C 9.982949 5.237014 12.215374 2.813406 9.676551 31 C 11.200047 6.645680 13.488123 4.245679 10.739953 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872674 6.152168 4.639155 3.882418 34 H 2.657685 4.647857 5.123995 6.047186 4.151559 35 H 6.444108 4.884760 5.766846 4.929723 6.572526 36 H 6.206068 5.795438 4.357346 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385464 7.644049 38 H 3.708980 5.719580 5.165676 5.633066 3.180316 39 H 4.731570 7.338949 3.378339 7.478496 4.354884 40 H 5.081561 8.537160 2.164755 10.008284 6.384889 41 H 5.827951 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995111 5.199193 8.199055 3.155421 43 H 7.676020 1.079824 9.863066 2.953294 8.538011 44 H 3.141000 8.543573 6.308617 8.499107 1.081058 45 H 9.046960 2.742926 11.397140 2.166785 9.472264 46 H 7.318729 4.048893 8.898938 2.148982 6.977396 47 H 10.750851 5.085910 13.248461 3.414307 10.791193 48 H 9.363717 5.911746 11.191085 3.414182 8.700777 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919925 6.828968 6.155810 7.016896 34 H 7.088866 6.485723 8.300277 7.790070 8.618193 35 H 6.265277 4.727598 7.209813 5.916485 7.067704 36 H 7.719057 6.400109 8.782354 7.643939 8.757382 37 H 6.542031 5.591760 7.647034 6.848298 7.788458 38 H 6.968467 5.261101 7.813464 6.331192 7.543012 39 H 8.871366 7.075467 9.757755 8.151962 9.444717 40 H 11.180751 10.266060 12.418307 11.598644 12.618271 41 H 11.281332 9.550894 12.218189 10.634135 11.930885 42 H 9.191285 8.490174 10.293103 9.670356 10.518887 43 H 2.930773 4.329797 4.270004 5.333143 5.316474 44 H 9.628200 8.115870 10.317735 8.917075 9.997329 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774250 38 H 8.706559 4.050764 2.605249 3.473452 3.495094 39 H 10.594621 4.317732 4.553259 4.597394 3.562721 40 H 13.977865 4.505864 6.160836 4.659637 6.480032 41 H 13.078835 5.804860 6.626886 6.134029 5.586657 42 H 11.782958 4.949544 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723456 5.438738 5.937393 44 H 10.961311 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867138 5.949219 7.117107 6.727756 46 H 4.607560 5.584859 4.428631 5.976752 3.873341 47 H 2.679847 8.980373 7.719574 9.141893 8.228056 48 H 2.681615 8.062939 6.639372 8.306985 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587352 6.720143 8.402112 9.377413 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027524 6.749954 7.501750 9.376932 11.219749 46 H 5.571628 4.981970 4.346251 6.057614 9.511348 47 H 9.767193 8.559502 8.845137 10.815274 13.320745 48 H 7.890361 7.263287 6.407494 8.122909 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670419 0.000000 44 H 5.916973 4.170808 9.359746 0.000000 45 H 11.718429 9.246643 2.269486 10.116196 0.000000 46 H 8.533422 7.937048 4.799438 7.367531 4.300682 47 H 13.268791 11.107425 4.719932 11.245498 2.456074 48 H 10.577500 10.065120 6.354233 8.869380 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061475976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3141 1670. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1308 825. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001091 -0.000000818 2 9 0.000000172 -0.000001114 -0.000000278 3 9 0.000000016 -0.000000005 -0.000000102 4 8 -0.000000094 0.000000513 0.000000202 5 7 -0.000000167 -0.000000487 0.000001087 6 7 0.000000070 0.000000006 -0.000000510 7 7 -0.000000284 0.000000037 0.000001392 8 7 -0.000000340 -0.000000629 0.000001972 9 7 -0.000000149 0.000001525 0.000000053 10 6 -0.000000010 -0.000000068 0.000000029 11 6 0.000000161 -0.000000209 -0.000000634 12 6 -0.000000031 -0.000000579 0.000000477 13 6 0.000000004 -0.000000057 -0.000000024 14 6 0.000000172 0.000000356 -0.000001073 15 6 0.000000161 -0.000000350 -0.000000617 16 6 0.000000108 -0.000000577 -0.000000138 17 6 -0.000000072 0.000000483 0.000000101 18 6 0.000000139 -0.000000247 -0.000000537 19 6 0.000000093 -0.000000572 -0.000000190 20 6 -0.000000071 0.000000509 0.000000069 21 6 -0.000000164 -0.000000907 0.000001410 22 6 0.000000230 -0.000000863 -0.000000684 23 6 0.000000027 -0.000000020 -0.000000072 24 6 0.000000079 0.000000125 -0.000000425 25 6 -0.000000330 -0.000000088 0.000001861 26 6 0.000000161 -0.000000109 -0.000000493 27 6 -0.000000014 0.000000749 -0.000000249 28 6 0.000000057 0.000000278 -0.000000487 29 6 0.000000005 0.000001090 -0.000000021 30 6 -0.000000017 0.000000866 -0.000000196 31 6 -0.000000339 0.000001142 0.000000062 32 1 0.000000227 -0.000000605 -0.000000795 33 1 -0.000000042 -0.000000550 0.000000521 34 1 0.000000054 -0.000001036 0.000000329 35 1 0.000000094 0.000000754 -0.000000916 36 1 0.000000167 0.000000455 -0.000001093 37 1 0.000000275 0.000000238 -0.000001527 38 1 -0.000000186 0.000000513 0.000000644 39 1 -0.000000142 0.000000891 0.000000205 40 1 0.000000171 -0.000000984 -0.000000299 41 1 -0.000000137 0.000000931 0.000000158 42 1 -0.000000102 -0.000001342 0.000001276 43 1 0.000000289 -0.000001167 -0.000000770 44 1 -0.000000479 0.000000280 0.000002240 45 1 0.000000190 -0.000000591 -0.000000658 46 1 -0.000000086 0.000000915 -0.000000144 47 1 0.000000054 0.000000043 -0.000000442 48 1 -0.000000208 0.000001549 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000021 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -1.86D-11 DEPred=-1.30D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00243 0.00309 0.00479 0.00601 Eigenvalues --- 0.00704 0.00958 0.01228 0.01404 0.01459 Eigenvalues --- 0.01750 0.01833 0.01915 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02150 0.02162 0.02187 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02257 0.02384 Eigenvalues --- 0.02445 0.02567 0.02850 0.03015 0.03810 Eigenvalues --- 0.04748 0.04886 0.05192 0.05526 0.05604 Eigenvalues --- 0.05610 0.05821 0.05944 0.06426 0.07133 Eigenvalues --- 0.07922 0.08127 0.08263 0.09420 0.12359 Eigenvalues --- 0.14200 0.15147 0.15256 0.15977 0.15995 Eigenvalues --- 0.16001 0.16005 0.16007 0.16007 0.16012 Eigenvalues --- 0.16013 0.16091 0.16118 0.16313 0.17316 Eigenvalues --- 0.18131 0.18718 0.19991 0.20791 0.21958 Eigenvalues --- 0.22386 0.22695 0.23007 0.23952 0.24072 Eigenvalues --- 0.24187 0.24417 0.24794 0.24956 0.25016 Eigenvalues --- 0.25232 0.25608 0.25765 0.26115 0.26492 Eigenvalues --- 0.27055 0.27542 0.28227 0.29137 0.30798 Eigenvalues --- 0.31659 0.31901 0.33133 0.34270 0.34431 Eigenvalues --- 0.34537 0.34663 0.34713 0.34846 0.35183 Eigenvalues --- 0.35257 0.35435 0.35482 0.35529 0.35559 Eigenvalues --- 0.35636 0.35715 0.35781 0.35984 0.36135 Eigenvalues --- 0.36157 0.40577 0.40978 0.41427 0.41927 Eigenvalues --- 0.42263 0.42960 0.43943 0.44321 0.45423 Eigenvalues --- 0.45654 0.46171 0.46613 0.46919 0.47143 Eigenvalues --- 0.47298 0.48030 0.49202 0.49398 0.50936 Eigenvalues --- 0.51535 0.53070 0.53556 0.54808 0.59518 Eigenvalues --- 0.62409 0.63663 1.25471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.78788829D-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= 1.03379840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.377170D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798306 2.573602 2 9 0 -3.572329 -1.095905 1.759670 3 9 0 -7.055158 -1.116417 -1.391835 4 8 0 -0.881663 0.251767 -1.296562 5 7 0 -2.100868 2.061816 0.695097 6 7 0 1.546231 -1.029831 0.246299 7 7 0 -1.783329 2.763936 -0.428291 8 7 0 -3.431132 3.812776 0.715473 9 7 0 8.647344 1.037868 -1.643446 10 6 0 -1.568006 -0.225718 -0.156627 11 6 0 -0.895567 -1.586819 0.253546 12 6 0 -1.421193 0.808187 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554459 -0.941463 15 6 0 0.474558 -1.415529 0.869732 16 6 0 -3.985490 -0.887741 0.477580 17 6 0 -3.549150 -0.280415 -1.777048 18 6 0 2.658456 -1.001095 1.070195 19 6 0 -5.327561 -1.112585 0.206102 20 6 0 -4.888645 -0.493089 -2.102013 21 6 0 -3.084935 2.704286 1.356074 22 6 0 2.416299 -1.385615 2.367692 23 6 0 -5.756776 -0.905732 -1.099522 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611862 3.799153 -0.368152 26 6 0 5.139257 -0.614037 1.258909 27 6 0 4.010806 -0.107266 -0.819304 28 6 0 6.345907 -0.201190 0.711862 29 6 0 5.213345 0.307454 -1.376600 30 6 0 6.392707 0.264626 -0.614118 31 6 0 7.636228 0.691117 -1.182599 32 1 0 -1.540982 -2.026094 1.019283 33 1 0 -0.359509 1.019340 1.139402 34 1 0 -1.841211 0.425661 1.925555 35 1 0 -0.158876 -2.148440 -1.712436 36 1 0 -1.805012 -2.721180 -1.371813 37 1 0 -0.415311 -3.518358 -0.614471 38 1 0 -1.052804 1.212438 -1.364471 39 1 0 -2.850138 0.033511 -2.542591 40 1 0 -6.007877 -1.435811 0.984255 41 1 0 -5.258274 -0.344641 -3.109984 42 1 0 -3.504675 2.338147 2.282325 43 1 0 3.104592 -1.445405 3.197570 44 1 0 -2.617175 4.566070 -1.130057 45 1 0 5.127256 -0.977154 2.280963 46 1 0 3.098134 -0.075130 -1.402089 47 1 0 7.255175 -0.238663 1.301729 48 1 0 5.246832 0.666027 -2.399652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674960 4.289110 6.324006 0.000000 5 N 5.155353 3.642763 6.245113 2.954563 0.000000 6 N 2.575860 5.338007 8.756419 3.149219 4.802190 7 N 6.021771 4.783939 6.616474 2.806757 1.362279 8 N 7.242194 5.020501 6.470800 4.819633 2.199063 9 N 9.388163 12.862916 15.851587 9.567667 11.047231 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743284 2.972529 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126607 6.419974 2.829400 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330733 16 C 5.261368 1.363008 3.601370 3.752307 3.506994 17 C 6.304469 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269534 10.021437 4.438879 5.672150 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040739 3.852518 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194644 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645592 11.182515 5.224101 6.603768 25 C 7.163254 5.423258 6.704747 4.054563 2.099989 26 C 4.729097 8.739262 12.489299 6.597842 7.739346 27 C 4.998041 8.070468 11.126623 4.928786 6.659646 28 C 6.106560 10.013483 13.596019 7.515099 8.744683 29 C 6.318788 9.433646 12.350862 6.095787 7.801757 30 C 6.798240 10.333821 13.540945 7.306322 8.779792 31 C 8.226542 11.725278 14.803640 8.529975 10.010774 32 H 2.780860 2.353677 6.086636 3.314587 4.138789 33 H 3.351896 3.896307 7.469962 2.606863 2.077617 34 H 3.478413 2.310725 6.369327 3.366453 2.063602 35 H 4.396070 4.981466 6.980441 2.540937 5.224347 36 H 4.792161 3.946026 5.489963 3.113945 5.218879 37 H 3.806426 4.633744 7.103603 3.859608 5.974480 38 H 5.276013 4.629980 6.438367 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339897 3.893334 40 H 6.955273 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498990 42 H 5.943780 3.474257 6.167609 4.903224 2.136897 43 H 2.457794 6.838931 11.153089 6.242423 6.757202 44 H 8.098451 6.428126 7.214906 4.653272 3.141503 45 H 4.459626 8.715999 12.724781 7.100426 7.999756 46 H 4.926663 7.452099 10.206552 3.994593 5.999528 47 H 6.805867 10.871036 14.588055 8.555686 9.653794 48 H 7.141062 9.908681 12.471237 6.240742 8.094096 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642126 12.615633 0.000000 10 C 3.241515 3.009683 4.532243 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411321 1.555437 13 C 4.693645 3.474145 4.460141 11.857893 1.542538 14 C 3.050987 5.430213 7.080512 10.145191 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359457 4.739068 12.953580 2.585483 17 C 5.533395 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012517 7.770603 6.883894 4.468701 19 C 6.874407 5.290694 5.302365 14.259847 3.879736 20 C 6.870974 4.801306 5.348181 13.630007 3.857804 21 C 6.051688 2.209457 1.326262 12.223765 3.629637 22 C 2.320325 6.532470 7.996596 7.796693 4.857184 23 C 7.427015 5.450257 5.564813 14.544831 4.347098 24 C 2.462242 6.700532 8.589663 5.409710 5.570160 25 C 6.402060 1.327313 1.358541 11.662795 4.163408 26 C 3.756075 7.885400 9.661447 4.843463 6.865997 27 C 2.839149 6.478324 8.550130 4.846444 5.619281 28 C 4.892882 8.727909 10.568937 3.518430 7.961464 29 C 4.227275 7.475763 9.559866 3.520947 6.910812 30 C 5.089623 8.551528 10.529245 2.596307 7.988910 31 C 6.487794 9.674378 11.654780 1.164033 9.306510 32 H 3.334805 5.009849 6.144702 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426982 2.165717 34 H 4.051311 3.318353 3.932517 11.096051 2.198731 35 H 2.827599 5.330976 7.220699 9.365193 2.846585 36 H 4.087759 5.565716 7.049370 11.111074 2.785710 37 H 3.283494 6.432211 8.038000 10.195573 3.518495 38 H 3.791745 1.953776 4.091988 9.705729 1.947463 39 H 5.313818 3.614356 5.023483 11.576238 2.721008 40 H 7.600917 6.122089 5.853164 15.093025 4.741138 41 H 7.618097 5.378659 5.937734 14.050917 4.728058 42 H 6.403150 3.239100 2.152896 12.836431 4.033929 43 H 3.363211 7.399810 8.747854 7.766864 5.879749 44 H 7.109319 2.106054 2.153128 11.815294 5.000955 45 H 4.119026 8.312160 9.931778 5.643786 7.164708 46 H 2.457039 5.730379 7.888675 5.664870 4.831844 47 H 5.859345 9.680037 11.443557 3.498817 8.942902 48 H 4.855042 7.596752 9.742335 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763357 4.828571 2.447246 4.711096 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554951 24 C 4.958615 5.569069 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194850 6.717981 8.379655 6.637365 4.749028 27 C 5.235703 5.800043 7.084968 5.411809 4.131519 28 C 7.387082 7.837570 9.481634 7.716438 5.997690 29 C 6.600337 7.063831 8.354735 6.686951 5.520034 30 C 7.569652 7.996587 9.478826 7.745892 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839061 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894179 2.133264 3.661262 4.979685 40 H 5.166474 5.106206 3.433352 5.650706 6.483478 41 H 5.647083 5.736938 3.432412 5.415950 7.060474 42 H 5.131155 2.887205 3.962614 6.447264 5.649761 43 H 4.968757 5.514317 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907995 8.652048 6.940958 4.881737 46 H 4.579954 5.191923 6.236097 4.654921 3.720348 47 H 8.327713 8.744634 10.467191 8.689946 6.895535 48 H 7.060017 7.484261 8.597884 7.016987 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805971 4.352056 6.840915 4.573872 5.043307 22 C 6.693527 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217415 25 C 4.956723 4.416602 7.272377 5.641805 5.158813 26 C 9.162227 9.209601 2.517896 10.531440 10.576825 27 C 8.138293 7.622348 2.489575 9.448133 8.999690 28 C 10.356835 10.203583 3.790191 11.719910 11.585260 29 C 9.459653 8.791317 3.771811 10.753238 10.159590 30 C 10.498892 10.024469 4.287608 11.829376 11.404247 31 C 11.845392 11.243216 5.719866 13.162129 12.614281 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150026 4.513187 3.632501 5.486136 5.771246 34 H 2.901653 4.138220 4.797320 4.180592 5.133445 35 H 4.585685 3.871388 4.122717 5.609731 5.026198 36 H 3.396504 3.027139 5.370721 4.181596 3.873806 37 H 4.567154 4.653687 4.315410 5.530938 5.601406 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727553 4.830876 7.113648 4.420539 5.399416 43 H 7.614368 8.389059 2.218597 8.953259 9.637651 44 H 5.848148 4.977508 7.979143 6.432622 5.630218 45 H 9.289905 9.603798 2.749820 10.659577 10.943632 46 H 7.373685 6.661014 2.676362 8.640308 8.028276 47 H 11.289512 11.234502 4.665268 12.660544 12.614378 48 H 9.794306 8.868634 4.638838 11.034998 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808638 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706254 7.934616 0.000000 26 C 8.868937 3.039610 11.152167 1.406588 9.066610 27 C 7.936412 3.785970 9.804169 1.406209 7.702167 28 C 9.889266 4.425659 12.257750 2.431607 9.869691 29 C 9.059457 4.970881 11.040477 2.431449 8.628023 30 C 9.982950 5.237012 12.215371 2.813405 9.676551 31 C 11.200047 6.645678 13.488120 4.245679 10.739951 32 H 4.987355 4.229479 4.849481 5.704779 6.083195 33 H 3.211532 3.872675 6.152169 4.639158 3.882419 34 H 2.657685 4.647859 5.123997 6.047189 4.151559 35 H 6.444107 4.884759 5.766842 4.929721 6.572526 36 H 6.206066 5.795438 4.357343 6.425137 6.646284 37 H 7.052038 4.632483 5.965931 5.385462 7.644048 38 H 3.708980 5.719580 5.165675 5.633066 3.180315 39 H 4.731571 7.338948 3.378339 7.478493 4.354885 40 H 5.081559 8.537163 2.164755 10.008285 6.384887 41 H 5.827953 9.486181 2.145993 9.897099 5.629580 42 H 1.080824 6.995114 5.199193 8.199060 3.155421 43 H 7.676020 1.079824 9.863067 2.953293 8.538009 44 H 3.141001 8.543574 6.308617 8.499110 1.081058 45 H 9.047017 2.742928 11.397147 2.166785 9.472322 46 H 7.318672 4.048891 8.898926 2.148982 6.977330 47 H 10.750896 5.085911 13.248466 3.414307 10.791240 48 H 9.363670 5.911743 11.191075 3.414182 8.700721 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919901 6.828989 6.155789 7.016897 34 H 7.088887 6.485704 8.300295 7.790054 8.618194 35 H 6.265261 4.727614 7.209800 5.916499 7.067703 36 H 7.719043 6.400122 8.782343 7.643950 8.757382 37 H 6.542008 5.591782 7.647015 6.848317 7.788458 38 H 6.968483 5.261081 7.813477 6.331174 7.543010 39 H 8.871367 7.075457 9.757756 8.151952 9.444713 40 H 11.180758 10.266055 12.418312 11.598639 12.618271 41 H 11.281332 9.550885 12.218187 10.634126 11.930880 42 H 9.191318 8.490148 10.293132 9.670331 10.518889 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628235 8.115835 10.317765 8.917042 9.997329 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977621 2.631077 1.779306 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774249 38 H 8.706556 4.050764 2.605249 3.473452 3.495095 39 H 10.594616 4.317732 4.553259 4.597395 3.562717 40 H 13.977864 4.505864 6.160836 4.659639 6.480030 41 H 13.078829 5.804859 6.626886 6.134031 5.586652 42 H 11.782959 4.949542 3.596887 2.559688 6.876187 43 H 6.654797 5.163670 4.723454 5.438738 5.937393 44 H 10.961309 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949264 7.117144 6.727730 46 H 4.607560 5.584863 4.428581 5.976715 3.873377 47 H 2.679847 8.980371 7.719607 9.141921 8.228037 48 H 2.681615 8.062942 6.639336 8.306957 6.133121 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170383 4.718241 2.451173 0.000000 40 H 4.986713 6.178164 6.089539 4.956700 0.000000 41 H 4.538082 6.305105 4.812202 2.502809 4.302947 42 H 6.468259 7.227327 4.536299 5.386983 4.711027 43 H 6.827230 5.587353 6.720140 8.402110 9.377417 44 H 7.336353 8.394761 3.707971 4.753275 7.210392 45 H 8.027499 6.749912 7.501776 9.376937 11.219760 46 H 5.571655 4.982014 4.346209 6.057597 9.511337 47 H 9.767175 8.559473 8.845158 10.815277 13.320754 48 H 7.890382 7.263319 6.407463 8.122895 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670420 0.000000 44 H 5.916975 4.170808 9.359744 0.000000 45 H 11.718431 9.246700 2.269493 10.116255 0.000000 46 H 8.533410 7.936995 4.799433 7.367462 4.300682 47 H 13.268792 11.107470 4.719934 11.245547 2.456075 48 H 10.577489 10.065077 6.354229 8.869319 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063167489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2801 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000001108 -0.000000783 2 9 0.000000188 -0.000001122 -0.000000199 3 9 0.000000039 0.000000004 -0.000000109 4 8 -0.000000126 0.000000461 0.000000158 5 7 -0.000000175 -0.000000502 0.000000989 6 7 0.000000039 -0.000000035 -0.000000410 7 7 -0.000000266 0.000000086 0.000001426 8 7 -0.000000351 -0.000000554 0.000001830 9 7 -0.000000289 0.000001478 0.000000117 10 6 0.000000059 -0.000000109 0.000000115 11 6 0.000000128 -0.000000153 -0.000000633 12 6 -0.000000030 -0.000000587 0.000000404 13 6 0.000000089 -0.000000061 0.000000003 14 6 0.000000183 0.000000322 -0.000001079 15 6 0.000000247 -0.000000298 -0.000000730 16 6 -0.000000010 -0.000000594 -0.000000173 17 6 -0.000000124 0.000000510 0.000000024 18 6 0.000000111 -0.000000192 -0.000000541 19 6 0.000000010 -0.000000556 -0.000000324 20 6 -0.000000186 0.000000479 0.000000104 21 6 -0.000000076 -0.000000893 0.000001442 22 6 0.000000230 -0.000000904 -0.000000704 23 6 0.000000145 -0.000000022 0.000000048 24 6 0.000000041 0.000000098 -0.000000362 25 6 -0.000000359 -0.000000171 0.000001967 26 6 0.000000252 -0.000000073 -0.000000532 27 6 -0.000000092 0.000000736 -0.000000291 28 6 -0.000000028 0.000000253 -0.000000417 29 6 -0.000000029 0.000001073 -0.000000057 30 6 -0.000000056 0.000000820 -0.000000073 31 6 0.000000007 0.000001262 -0.000000115 32 1 0.000000247 -0.000000614 -0.000000771 33 1 -0.000000050 -0.000000538 0.000000526 34 1 0.000000020 -0.000001044 0.000000350 35 1 0.000000096 0.000000767 -0.000000917 36 1 0.000000150 0.000000446 -0.000001110 37 1 0.000000273 0.000000220 -0.000001532 38 1 -0.000000173 0.000000575 0.000000633 39 1 -0.000000095 0.000000905 0.000000191 40 1 0.000000215 -0.000000977 -0.000000303 41 1 -0.000000123 0.000000935 0.000000161 42 1 -0.000000151 -0.000001343 0.000001352 43 1 0.000000317 -0.000001176 -0.000000762 44 1 -0.000000485 0.000000264 0.000002260 45 1 0.000000177 -0.000000575 -0.000000620 46 1 -0.000000091 0.000000898 -0.000000160 47 1 0.000000047 0.000000062 -0.000000440 48 1 -0.000000205 0.000001551 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002260 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000029 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= -4.18D-11 DEPred=-5.38D-12 R= 7.78D+00 Trust test= 7.78D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00099 0.00242 0.00318 0.00483 0.00595 Eigenvalues --- 0.00708 0.00957 0.01223 0.01403 0.01460 Eigenvalues --- 0.01749 0.01827 0.01914 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02149 0.02162 0.02187 0.02194 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02380 Eigenvalues --- 0.02445 0.02569 0.02850 0.03010 0.03810 Eigenvalues --- 0.04749 0.04884 0.05193 0.05526 0.05603 Eigenvalues --- 0.05611 0.05820 0.05947 0.06428 0.07122 Eigenvalues --- 0.07931 0.08129 0.08261 0.09416 0.12359 Eigenvalues --- 0.14180 0.15130 0.15253 0.15975 0.15995 Eigenvalues --- 0.16001 0.16005 0.16006 0.16009 0.16012 Eigenvalues --- 0.16016 0.16088 0.16119 0.16322 0.17314 Eigenvalues --- 0.18142 0.18710 0.19890 0.20706 0.21959 Eigenvalues --- 0.22384 0.22687 0.22999 0.23945 0.24054 Eigenvalues --- 0.24180 0.24423 0.24795 0.24952 0.25015 Eigenvalues --- 0.25226 0.25602 0.25769 0.26108 0.26499 Eigenvalues --- 0.27082 0.27536 0.28208 0.29133 0.30792 Eigenvalues --- 0.31651 0.31907 0.33052 0.34238 0.34431 Eigenvalues --- 0.34537 0.34663 0.34713 0.34839 0.35186 Eigenvalues --- 0.35262 0.35437 0.35477 0.35528 0.35559 Eigenvalues --- 0.35637 0.35721 0.35782 0.35998 0.36132 Eigenvalues --- 0.36163 0.40621 0.40985 0.41410 0.41935 Eigenvalues --- 0.42312 0.42989 0.43989 0.44331 0.45416 Eigenvalues --- 0.45649 0.46167 0.46612 0.46924 0.47134 Eigenvalues --- 0.47260 0.48035 0.49226 0.49444 0.50810 Eigenvalues --- 0.51526 0.53112 0.53532 0.54792 0.59470 Eigenvalues --- 0.62363 0.63647 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.60530789D-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= 9.90219335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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-0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.506440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798326 2.573591 2 9 0 -3.572328 -1.095915 1.759667 3 9 0 -7.055161 -1.116403 -1.391833 4 8 0 -0.881664 0.251770 -1.296563 5 7 0 -2.100864 2.061812 0.695105 6 7 0 1.546230 -1.029833 0.246295 7 7 0 -1.783324 2.763936 -0.428280 8 7 0 -3.431124 3.812775 0.715491 9 7 0 8.647344 1.037869 -1.643445 10 6 0 -1.568006 -0.225719 -0.156629 11 6 0 -0.895568 -1.586823 0.253538 12 6 0 -1.421191 0.808180 0.996143 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814545 -2.554457 -0.941477 15 6 0 0.474557 -1.415536 0.869724 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549153 -0.280404 -1.777047 18 6 0 2.658455 -1.001099 1.070191 19 6 0 -5.327562 -1.112583 0.206102 20 6 0 -4.888649 -0.493074 -2.102011 21 6 0 -3.084928 2.704282 1.356087 22 6 0 2.416298 -1.385631 2.367684 23 6 0 -5.756779 -0.905722 -1.099521 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611855 3.799155 -0.368136 26 6 0 5.139245 -0.613977 1.258929 27 6 0 4.010816 -0.107321 -0.819324 28 6 0 6.345895 -0.201130 0.711882 29 6 0 5.213355 0.307398 -1.376619 30 6 0 6.392706 0.264628 -0.614118 31 6 0 7.636227 0.691118 -1.182599 32 1 0 -1.540982 -2.026101 1.019273 33 1 0 -0.359507 1.019331 1.139405 34 1 0 -1.841210 0.425651 1.925555 35 1 0 -0.158878 -2.148435 -1.712447 36 1 0 -1.805014 -2.721175 -1.371827 37 1 0 -0.415314 -3.518358 -0.614489 38 1 0 -1.052803 1.212442 -1.364467 39 1 0 -2.850141 0.033525 -2.542589 40 1 0 -6.007877 -1.435814 0.984254 41 1 0 -5.258279 -0.344620 -3.109980 42 1 0 -3.504668 2.338141 2.282337 43 1 0 3.104592 -1.445432 3.197562 44 1 0 -2.617167 4.566075 -1.130037 45 1 0 5.127236 -0.977044 2.281001 46 1 0 3.098152 -0.075228 -1.402125 47 1 0 7.255154 -0.238556 1.301766 48 1 0 5.246850 0.665927 -2.399687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155356 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802186 7 N 6.021774 4.783942 6.616475 2.806757 1.362279 8 N 7.242197 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851589 9.567668 11.047228 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743287 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506996 17 C 6.304470 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672145 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040742 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923440 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163257 5.423262 6.704748 4.054563 2.099989 26 C 4.729098 8.739251 12.489296 6.597833 7.739310 27 C 4.998042 8.070476 11.126629 4.928800 6.659674 28 C 6.106560 10.013473 13.596016 7.515091 8.744651 29 C 6.318790 9.433653 12.350868 6.095799 7.801782 30 C 6.798242 10.333820 13.540946 7.306323 8.779787 31 C 8.226543 11.725277 14.803642 8.529976 10.010770 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351899 3.896308 7.469961 2.606864 2.077617 34 H 3.478416 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980445 2.540937 5.224346 36 H 4.792159 3.946026 5.489968 3.113943 5.218880 37 H 3.806424 4.633744 7.103607 3.859607 5.974480 38 H 5.276015 4.629982 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943783 3.474263 6.167609 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242426 6.757205 44 H 8.098453 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715981 12.724776 7.100410 7.999696 46 H 4.926664 7.452116 10.206563 3.994622 5.999590 47 H 6.805867 10.871021 14.588050 8.555673 9.653745 48 H 7.141063 9.908694 12.471245 6.240761 8.094142 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642122 12.615628 0.000000 10 C 3.241514 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474147 4.460143 11.857894 1.542538 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739072 12.953580 2.585484 17 C 5.533397 3.768996 4.793829 12.268261 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259847 3.879737 20 C 6.870976 4.801306 5.348180 13.630009 3.857804 21 C 6.051684 2.209457 1.326262 12.223761 3.629638 22 C 2.320325 6.532469 7.996594 7.796695 4.857184 23 C 7.427016 5.450257 5.564814 14.544833 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662790 4.163408 26 C 3.756078 7.885362 9.661402 4.843463 6.865986 27 C 2.839147 6.478355 8.550163 4.846445 5.619292 28 C 4.892883 8.727874 10.568895 3.518430 7.961454 29 C 4.227273 7.475790 9.559896 3.520947 6.910821 30 C 5.089623 8.551523 10.529238 2.596307 7.988910 31 C 6.487794 9.674374 11.654774 1.164033 9.306510 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173472 9.426980 2.165717 34 H 4.051308 3.318353 3.932517 11.096050 2.198730 35 H 2.827602 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565717 7.049371 11.111074 2.785710 37 H 3.283498 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947464 39 H 5.313820 3.614353 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853168 15.093025 4.741138 41 H 7.618100 5.378657 5.937731 14.050920 4.728058 42 H 6.403147 3.239100 2.152896 12.836427 4.033930 43 H 3.363211 7.399813 8.747857 7.766868 5.879751 44 H 7.109314 2.106054 2.153127 11.815288 5.000955 45 H 4.119031 8.312097 9.931702 5.643785 7.164691 46 H 2.457034 5.730448 7.888746 5.664870 4.831867 47 H 5.859347 9.679984 11.443493 3.498817 8.942887 48 H 4.855039 7.596804 9.742393 3.503369 7.229704 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194853 6.717954 8.379648 6.637383 4.749030 27 C 5.235701 5.800066 7.084977 5.411793 4.131517 28 C 7.387084 7.837547 9.481628 7.716453 5.997692 29 C 6.600335 7.063850 8.354743 6.686938 5.520033 30 C 7.569652 7.996585 9.478826 7.745893 6.328445 31 C 8.946677 9.316514 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094932 7.347584 7.024064 45 H 6.384089 6.907950 8.652035 6.940990 4.881741 46 H 4.579949 5.191970 6.236114 4.654886 3.720345 47 H 8.327716 8.744599 10.467180 8.689969 6.895537 48 H 7.060013 7.484295 8.597897 7.016962 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840909 4.573875 5.043306 22 C 6.693526 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299761 9.217417 25 C 4.956726 4.416601 7.272372 5.641807 5.158813 26 C 9.162219 9.209597 2.517896 10.531433 10.576823 27 C 8.138301 7.622357 2.489576 9.448140 8.999698 28 C 10.356827 10.203579 3.790191 11.719904 11.585258 29 C 9.459660 8.791325 3.771811 10.753245 10.159597 30 C 10.498892 10.024471 4.287609 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162129 12.614283 32 H 2.750439 3.860001 4.323019 3.979189 4.826951 33 H 4.150026 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609733 5.026202 36 H 3.396506 3.027142 5.370724 4.181599 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727556 4.830875 7.113643 4.420542 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979137 6.432625 5.630218 45 H 9.289892 9.603790 2.749821 10.659567 10.943626 46 H 7.373700 6.661030 2.676362 8.640321 8.028289 47 H 11.289500 11.234495 4.665269 12.660534 12.614373 48 H 9.794318 8.868647 4.638838 11.035009 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934608 0.000000 26 C 8.868896 3.039610 11.152163 1.406588 9.066566 27 C 7.936442 3.785973 9.804176 1.406209 7.702201 28 C 9.889229 4.425659 12.257747 2.431607 9.869650 29 C 9.059483 4.970884 11.040484 2.431450 8.628053 30 C 9.982944 5.237014 12.215372 2.813406 9.676544 31 C 11.200042 6.645680 13.488121 4.245679 10.739945 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639152 3.882418 34 H 2.657685 4.647859 5.123995 6.047185 4.151559 35 H 6.444108 4.884759 5.766846 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646285 37 H 7.052039 4.632484 5.965934 5.385466 7.644049 38 H 3.708980 5.719580 5.165676 5.633063 3.180315 39 H 4.731569 7.338949 3.378339 7.478495 4.354883 40 H 5.081563 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995113 5.199193 8.199053 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543573 6.308618 8.499101 1.081058 45 H 9.046948 2.742925 11.397139 2.166785 9.472250 46 H 7.318735 4.048894 8.898937 2.148982 6.977403 47 H 10.750839 5.085910 13.248459 3.414307 10.791179 48 H 9.363721 5.911746 11.191084 3.414182 8.700780 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737443 4.919928 6.828962 6.155811 7.016894 34 H 7.088862 6.485725 8.300274 7.790072 8.618192 35 H 6.265280 4.727596 7.209816 5.916484 7.067705 36 H 7.719060 6.400107 8.782357 7.643937 8.757383 37 H 6.542037 5.591758 7.647039 6.848296 7.788460 38 H 6.968462 5.261102 7.813459 6.331191 7.543009 39 H 8.871364 7.075466 9.757753 8.151961 9.444715 40 H 11.180751 10.266061 12.418306 11.598644 12.618271 41 H 11.281331 9.550892 12.218187 10.634133 11.930883 42 H 9.191278 8.490176 10.293096 9.670357 10.518884 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628189 8.115870 10.317723 8.917074 9.997322 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977620 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605250 3.473452 3.495094 39 H 10.594618 4.317733 4.553258 4.597393 3.562721 40 H 13.977864 4.505865 6.160836 4.659637 6.480032 41 H 13.078832 5.804861 6.626886 6.134028 5.586657 42 H 11.782954 4.949545 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723457 5.438741 5.937393 44 H 10.961303 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867140 5.949210 7.117101 6.727762 46 H 4.607560 5.584858 4.428638 5.976757 3.873336 47 H 2.679847 8.980374 7.719566 9.141887 8.228060 48 H 2.681615 8.062938 6.639375 8.306988 6.133093 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711030 43 H 6.827229 5.587350 6.720143 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753272 7.210396 45 H 8.027529 6.749962 7.501744 9.376930 11.219749 46 H 5.571623 4.981963 4.346256 6.057613 9.511349 47 H 9.767196 8.559509 8.845130 10.815271 13.320744 48 H 7.890358 7.263283 6.407495 8.122908 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670422 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718428 9.246633 2.269485 10.116181 0.000000 46 H 8.533422 7.937055 4.799439 7.367537 4.300682 47 H 13.268789 11.107414 4.719932 11.245482 2.456074 48 H 10.577498 10.065124 6.354235 8.869383 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061386298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.52D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000001059 -0.000000864 2 9 0.000000166 -0.000001108 -0.000000350 3 9 -0.000000153 -0.000000038 -0.000000137 4 8 -0.000000111 0.000000573 0.000000243 5 7 -0.000000222 -0.000000374 0.000001133 6 7 0.000000153 0.000000059 -0.000000543 7 7 -0.000000323 -0.000000099 0.000001433 8 7 -0.000000366 -0.000000651 0.000002036 9 7 -0.000000134 0.000001535 0.000000042 10 6 -0.000000116 -0.000000078 -0.000000006 11 6 0.000000157 -0.000000201 -0.000000640 12 6 -0.000000033 -0.000000551 0.000000498 13 6 -0.000000161 -0.000000072 -0.000000108 14 6 0.000000135 0.000000379 -0.000001053 15 6 -0.000000016 -0.000000416 -0.000000536 16 6 0.000000422 -0.000000495 -0.000000205 17 6 0.000000057 0.000000456 0.000000298 18 6 0.000000355 -0.000000275 -0.000000405 19 6 0.000000105 -0.000000610 -0.000000028 20 6 0.000000110 0.000000567 -0.000000019 21 6 -0.000000102 -0.000001057 0.000001411 22 6 0.000000214 -0.000000814 -0.000000796 23 6 -0.000000012 -0.000000005 -0.000000146 24 6 0.000000035 0.000000142 -0.000000544 25 6 -0.000000275 -0.000000010 0.000001789 26 6 -0.000000171 -0.000000175 -0.000000487 27 6 -0.000000018 0.000000679 -0.000000015 28 6 0.000000071 0.000000147 -0.000000146 29 6 -0.000000413 0.000001084 -0.000000170 30 6 -0.000000153 0.000000861 -0.000000254 31 6 0.000000126 0.000001292 -0.000000134 32 1 0.000000237 -0.000000596 -0.000000816 33 1 -0.000000061 -0.000000546 0.000000523 34 1 0.000000077 -0.000001024 0.000000292 35 1 0.000000097 0.000000747 -0.000000923 36 1 0.000000191 0.000000462 -0.000001087 37 1 0.000000283 0.000000236 -0.000001528 38 1 -0.000000157 0.000000455 0.000000652 39 1 -0.000000218 0.000000859 0.000000240 40 1 0.000000121 -0.000001001 -0.000000263 41 1 -0.000000161 0.000000927 0.000000146 42 1 -0.000000080 -0.000001320 0.000001216 43 1 0.000000250 -0.000001158 -0.000000812 44 1 -0.000000484 0.000000306 0.000002218 45 1 0.000000227 -0.000000598 -0.000000688 46 1 -0.000000025 0.000000940 -0.000000136 47 1 0.000000190 0.000000039 -0.000000406 48 1 -0.000000153 0.000001585 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002218 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000065 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= -5.46D-12 DEPred=-7.51D-12 R= 7.27D-01 Trust test= 7.27D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00102 0.00243 0.00308 0.00475 0.00613 Eigenvalues --- 0.00703 0.00957 0.01224 0.01410 0.01459 Eigenvalues --- 0.01750 0.01839 0.01918 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02150 0.02162 0.02188 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02384 Eigenvalues --- 0.02445 0.02570 0.02853 0.03036 0.03810 Eigenvalues --- 0.04748 0.04886 0.05190 0.05525 0.05605 Eigenvalues --- 0.05609 0.05827 0.05962 0.06427 0.07134 Eigenvalues --- 0.07913 0.08126 0.08251 0.09423 0.12339 Eigenvalues --- 0.14184 0.15118 0.15246 0.15974 0.15991 Eigenvalues --- 0.16002 0.16005 0.16007 0.16012 0.16012 Eigenvalues --- 0.16014 0.16092 0.16125 0.16320 0.17306 Eigenvalues --- 0.18118 0.18703 0.20102 0.20887 0.21955 Eigenvalues --- 0.22383 0.22692 0.22993 0.23955 0.24064 Eigenvalues --- 0.24198 0.24416 0.24797 0.24964 0.25023 Eigenvalues --- 0.25237 0.25605 0.25764 0.26122 0.26491 Eigenvalues --- 0.27061 0.27581 0.28242 0.29156 0.30799 Eigenvalues --- 0.31640 0.31907 0.33146 0.34233 0.34432 Eigenvalues --- 0.34537 0.34663 0.34717 0.34844 0.35199 Eigenvalues --- 0.35269 0.35437 0.35501 0.35532 0.35557 Eigenvalues --- 0.35633 0.35708 0.35781 0.35986 0.36129 Eigenvalues --- 0.36158 0.40680 0.41000 0.41615 0.41929 Eigenvalues --- 0.42285 0.42963 0.43887 0.44413 0.45440 Eigenvalues --- 0.45659 0.46145 0.46513 0.46922 0.47162 Eigenvalues --- 0.47293 0.48045 0.49298 0.49406 0.50885 Eigenvalues --- 0.51544 0.53105 0.53615 0.54844 0.59534 Eigenvalues --- 0.62266 0.63646 1.25483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.89951026D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31802 0.68198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 0.00000 2.50826 R13 2.50627 0.00000 -0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 -0.00000 0.00000 -0.00000 2.04957 R51 2.70661 0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 -0.00000 0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 -0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85245 0.00000 -0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 -0.00000 0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 -0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A47 2.21020 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 0.00000 2.11223 A50 2.12400 0.00000 -0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 0.00000 2.06856 A52 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.93048 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 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.969346D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798315 2.573598 2 9 0 -3.572328 -1.095909 1.759669 3 9 0 -7.055160 -1.116412 -1.391833 4 8 0 -0.881664 0.251767 -1.296563 5 7 0 -2.100866 2.061815 0.695098 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783326 2.763935 -0.428289 8 7 0 -3.431128 3.812776 0.715477 9 7 0 8.647343 1.037871 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253544 12 6 0 -1.421192 0.808184 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554459 -0.941468 15 6 0 0.474558 -1.415532 0.869729 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549151 -0.280411 -1.777048 18 6 0 2.658456 -1.001097 1.070194 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888647 -0.493084 -2.102011 21 6 0 -3.084932 2.704286 1.356076 22 6 0 2.416299 -1.385622 2.367689 23 6 0 -5.756778 -0.905729 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611857 3.799154 -0.368149 26 6 0 5.139253 -0.614019 1.258915 27 6 0 4.010809 -0.107281 -0.819309 28 6 0 6.345903 -0.201171 0.711868 29 6 0 5.213347 0.307439 -1.376605 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636227 0.691120 -1.182598 32 1 0 -1.540982 -2.026096 1.019280 33 1 0 -0.359508 1.019337 1.139403 34 1 0 -1.841211 0.425658 1.925554 35 1 0 -0.158877 -2.148439 -1.712439 36 1 0 -1.805013 -2.721179 -1.371818 37 1 0 -0.415313 -3.518359 -0.614477 38 1 0 -1.052803 1.212439 -1.364470 39 1 0 -2.850140 0.033515 -2.542590 40 1 0 -6.007877 -1.435812 0.984256 41 1 0 -5.258277 -0.344634 -3.109982 42 1 0 -3.504672 2.338147 2.282327 43 1 0 3.104592 -1.445416 3.197567 44 1 0 -2.617170 4.566071 -1.130053 45 1 0 5.127250 -0.977122 2.280975 46 1 0 3.098139 -0.075158 -1.402099 47 1 0 7.255168 -0.238630 1.301741 48 1 0 5.246837 0.665999 -2.399661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149219 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242197 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567667 11.047228 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194646 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163257 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739258 12.489298 6.597840 7.739334 27 C 4.998042 8.070470 11.126625 4.928790 6.659653 28 C 6.106560 10.013479 13.596018 7.515096 8.744672 29 C 6.318789 9.433647 12.350864 6.095790 7.801762 30 C 6.798241 10.333820 13.540945 7.306323 8.779788 31 C 8.226542 11.725277 14.803641 8.529976 10.010771 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478416 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946026 5.489966 3.113944 5.218880 37 H 3.806425 4.633744 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757205 44 H 8.098453 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715993 12.724780 7.100422 7.999737 46 H 4.926663 7.452103 10.206556 3.994602 5.999545 47 H 6.805867 10.871030 14.588054 8.555682 9.653778 48 H 7.141062 9.908684 12.471240 6.240748 8.094107 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642122 12.615628 0.000000 10 C 3.241515 3.009683 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411319 1.555437 13 C 4.693645 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430212 7.080513 10.145192 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051686 2.209456 1.326262 12.223761 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662789 4.163408 26 C 3.756076 7.885387 9.661432 4.843463 6.865994 27 C 2.839149 6.478331 8.550137 4.846445 5.619284 28 C 4.892882 8.727896 10.568923 3.518430 7.961461 29 C 4.227274 7.475768 9.559871 3.520947 6.910814 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487795 9.674374 11.654775 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426980 2.165717 34 H 4.051310 3.318353 3.932517 11.096050 2.198731 35 H 2.827601 5.330975 7.220699 9.365194 2.846585 36 H 4.087760 5.565716 7.049370 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705727 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836428 4.033930 43 H 3.363211 7.399812 8.747857 7.766866 5.879750 44 H 7.109316 2.106054 2.153127 11.815288 5.000955 45 H 4.119028 8.312140 9.931754 5.643786 7.164703 46 H 2.457038 5.730397 7.888693 5.664870 4.831850 47 H 5.859345 9.680019 11.443536 3.498818 8.942897 48 H 4.855041 7.596764 9.742349 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194851 6.717972 8.379653 6.637371 4.749029 27 C 5.235702 5.800049 7.084970 5.411805 4.131518 28 C 7.387083 7.837562 9.481632 7.716443 5.997691 29 C 6.600336 7.063836 8.354737 6.686948 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316515 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907982 8.652044 6.940968 4.881738 46 H 4.579953 5.191936 6.236102 4.654911 3.720347 47 H 8.327714 8.744623 10.467187 8.689954 6.895535 48 H 7.060016 7.484270 8.597888 7.016980 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956725 4.416601 7.272375 5.641807 5.158813 26 C 9.162224 9.209600 2.517896 10.531438 10.576825 27 C 8.138295 7.622351 2.489575 9.448135 8.999693 28 C 10.356832 10.203582 3.790191 11.719908 11.585260 29 C 9.459655 8.791320 3.771811 10.753240 10.159593 30 C 10.498891 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567154 4.653689 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113646 4.420541 5.399415 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979140 6.432624 5.630218 45 H 9.289901 9.603796 2.749820 10.659574 10.943630 46 H 7.373689 6.661019 2.676362 8.640311 8.028280 47 H 11.289508 11.234500 4.665269 12.660541 12.614377 48 H 9.794309 8.868638 4.638838 11.035001 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934612 0.000000 26 C 8.868923 3.039610 11.152166 1.406588 9.066595 27 C 7.936419 3.785971 9.804172 1.406209 7.702174 28 C 9.889253 4.425659 12.257749 2.431607 9.869676 29 C 9.059462 4.970882 11.040479 2.431449 8.628029 30 C 9.982946 5.237013 12.215372 2.813405 9.676545 31 C 11.200043 6.645679 13.488121 4.245679 10.739946 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639156 3.882418 34 H 2.657685 4.647861 5.123996 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052039 4.632483 5.965932 5.385464 7.644048 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199193 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953293 8.538011 44 H 3.141000 8.543574 6.308618 8.499105 1.081058 45 H 9.046995 2.742927 11.397144 2.166785 9.472299 46 H 7.318688 4.048892 8.898929 2.148982 6.977349 47 H 10.750878 5.085911 13.248464 3.414307 10.791220 48 H 9.363682 5.911744 11.191078 3.414182 8.700734 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737465 4.919908 6.828980 6.155795 7.016895 34 H 7.088880 6.485710 8.300288 7.790059 8.618193 35 H 6.265268 4.727609 7.209805 5.916495 7.067704 36 H 7.719048 6.400118 8.782347 7.643947 8.757382 37 H 6.542017 5.591776 7.647023 6.848312 7.788460 38 H 6.968476 5.261086 7.813471 6.331177 7.543008 39 H 8.871367 7.075460 9.757755 8.151955 9.444714 40 H 11.180755 10.266056 12.418310 11.598640 12.618270 41 H 11.281332 9.550888 12.218188 10.634129 11.930882 42 H 9.191306 8.490154 10.293120 9.670337 10.518886 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628219 8.115842 10.317750 8.917048 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782956 4.949545 3.596887 2.559688 6.876188 43 H 6.654799 5.163670 4.723456 5.438741 5.937393 44 H 10.961303 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949248 7.117132 6.727740 46 H 4.607560 5.584861 4.428597 5.976727 3.873365 47 H 2.679847 8.980372 7.719594 9.141911 8.228044 48 H 2.681615 8.062941 6.639347 8.306965 6.133113 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587351 6.720142 8.402111 9.377416 44 H 7.336353 8.394760 3.707971 4.753273 7.210395 45 H 8.027509 6.749928 7.501766 9.376935 11.219756 46 H 5.571646 4.982000 4.346221 6.057602 9.511340 47 H 9.767182 8.559485 8.845149 10.815276 13.320751 48 H 7.890375 7.263310 6.407470 8.122899 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718431 9.246680 2.269490 10.116231 0.000000 46 H 8.533414 7.937011 4.799435 7.367481 4.300682 47 H 13.268792 11.107452 4.719933 11.245525 2.456075 48 H 10.577492 10.065088 6.354231 8.869334 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062286913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3254 506. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000001125 -0.000000755 2 9 0.000000200 -0.000001125 -0.000000223 3 9 0.000000110 0.000000012 -0.000000084 4 8 -0.000000090 0.000000470 0.000000184 5 7 -0.000000130 -0.000000520 0.000001053 6 7 0.000000060 0.000000011 -0.000000455 7 7 -0.000000264 0.000000086 0.000001318 8 7 -0.000000276 -0.000000658 0.000001915 9 7 -0.000000259 0.000001486 0.000000106 10 6 0.000000084 -0.000000068 0.000000011 11 6 0.000000148 -0.000000203 -0.000000625 12 6 -0.000000017 -0.000000601 0.000000475 13 6 0.000000104 -0.000000051 0.000000070 14 6 0.000000184 0.000000342 -0.000001067 15 6 0.000000290 -0.000000302 -0.000000698 16 6 -0.000000073 -0.000000613 -0.000000131 17 6 -0.000000155 0.000000496 -0.000000036 18 6 0.000000013 -0.000000244 -0.000000647 19 6 0.000000089 -0.000000553 -0.000000281 20 6 -0.000000161 0.000000481 0.000000114 21 6 -0.000000265 -0.000000817 0.000001464 22 6 0.000000250 -0.000000866 -0.000000669 23 6 0.000000024 -0.000000029 -0.000000028 24 6 0.000000100 0.000000100 -0.000000339 25 6 -0.000000380 -0.000000095 0.000001939 26 6 0.000000207 -0.000000086 -0.000000511 27 6 -0.000000071 0.000000738 -0.000000273 28 6 0.000000015 0.000000258 -0.000000425 29 6 -0.000000023 0.000001095 -0.000000083 30 6 -0.000000083 0.000000812 -0.000000080 31 6 -0.000000062 0.000001241 -0.000000081 32 1 0.000000204 -0.000000606 -0.000000779 33 1 -0.000000028 -0.000000550 0.000000521 34 1 0.000000036 -0.000001052 0.000000352 35 1 0.000000098 0.000000763 -0.000000920 36 1 0.000000146 0.000000453 -0.000001101 37 1 0.000000272 0.000000240 -0.000001523 38 1 -0.000000201 0.000000546 0.000000661 39 1 -0.000000105 0.000000904 0.000000187 40 1 0.000000198 -0.000000975 -0.000000313 41 1 -0.000000118 0.000000936 0.000000163 42 1 -0.000000101 -0.000001357 0.000001289 43 1 0.000000303 -0.000001175 -0.000000743 44 1 -0.000000470 0.000000263 0.000002245 45 1 0.000000181 -0.000000566 -0.000000655 46 1 -0.000000093 0.000000893 -0.000000157 47 1 0.000000055 0.000000069 -0.000000445 48 1 -0.000000196 0.000001541 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000028 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 8.28D-11 DEPred=-1.97D-11 R=-4.20D+00 Trust test=-4.20D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00096 0.00242 0.00322 0.00486 0.00590 Eigenvalues --- 0.00715 0.00956 0.01220 0.01405 0.01460 Eigenvalues --- 0.01750 0.01828 0.01915 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02128 0.02131 Eigenvalues --- 0.02141 0.02150 0.02162 0.02188 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02377 Eigenvalues --- 0.02445 0.02573 0.02850 0.03015 0.03811 Eigenvalues --- 0.04749 0.04877 0.05189 0.05527 0.05601 Eigenvalues --- 0.05611 0.05821 0.05929 0.06428 0.07116 Eigenvalues --- 0.07933 0.08129 0.08262 0.09411 0.12353 Eigenvalues --- 0.14160 0.15098 0.15240 0.15972 0.15995 Eigenvalues --- 0.16002 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16018 0.16088 0.16120 0.16314 0.17315 Eigenvalues --- 0.18149 0.18700 0.19881 0.20635 0.21960 Eigenvalues --- 0.22383 0.22684 0.22987 0.23934 0.24053 Eigenvalues --- 0.24171 0.24433 0.24782 0.24948 0.25015 Eigenvalues --- 0.25228 0.25601 0.25773 0.26113 0.26500 Eigenvalues --- 0.27082 0.27540 0.28200 0.29121 0.30799 Eigenvalues --- 0.31659 0.31913 0.32933 0.34267 0.34430 Eigenvalues --- 0.34537 0.34662 0.34716 0.34837 0.35184 Eigenvalues --- 0.35253 0.35437 0.35482 0.35528 0.35558 Eigenvalues --- 0.35638 0.35736 0.35783 0.35994 0.36121 Eigenvalues --- 0.36170 0.40550 0.41010 0.41458 0.41938 Eigenvalues --- 0.42294 0.43019 0.44041 0.44326 0.45412 Eigenvalues --- 0.45669 0.46177 0.46619 0.46933 0.47133 Eigenvalues --- 0.47253 0.48026 0.49211 0.49498 0.50829 Eigenvalues --- 0.51528 0.53091 0.53514 0.54795 0.59479 Eigenvalues --- 0.62433 0.63642 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.12005504D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72587 0.27413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.344970D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798317 2.573596 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055160 -1.116410 -1.391834 4 8 0 -0.881664 0.251768 -1.296563 5 7 0 -2.100866 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783325 2.763936 -0.428286 8 7 0 -3.431128 3.812776 0.715481 9 7 0 8.647344 1.037870 -1.643446 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253542 12 6 0 -1.421192 0.808183 0.996141 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814544 -2.554458 -0.941470 15 6 0 0.474558 -1.415533 0.869728 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549151 -0.280409 -1.777048 18 6 0 2.658456 -1.001097 1.070193 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888647 -0.493081 -2.102012 21 6 0 -3.084932 2.704284 1.356080 22 6 0 2.416299 -1.385624 2.367688 23 6 0 -5.756778 -0.905727 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611857 3.799154 -0.368145 26 6 0 5.139251 -0.614007 1.258919 27 6 0 4.010811 -0.107293 -0.819313 28 6 0 6.345901 -0.201160 0.711872 29 6 0 5.213349 0.307427 -1.376609 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026097 1.019278 33 1 0 -0.359508 1.019336 1.139404 34 1 0 -1.841211 0.425656 1.925555 35 1 0 -0.158877 -2.148437 -1.712441 36 1 0 -1.805013 -2.721178 -1.371820 37 1 0 -0.415313 -3.518358 -0.614480 38 1 0 -1.052803 1.212440 -1.364468 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258277 -0.344630 -3.109982 42 1 0 -3.504672 2.338145 2.282330 43 1 0 3.104592 -1.445420 3.197565 44 1 0 -2.617170 4.566073 -1.130047 45 1 0 5.127246 -0.977100 2.280982 46 1 0 3.098142 -0.075178 -1.402106 47 1 0 7.255164 -0.238610 1.301747 48 1 0 5.246841 0.665978 -2.399669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149219 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242197 5.020505 6.470800 4.819633 2.199063 9 N 9.388164 12.862916 15.851588 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419976 2.829400 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269533 10.021437 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597838 7.739328 27 C 4.998042 8.070472 11.126626 4.928793 6.659660 28 C 6.106560 10.013478 13.596018 7.515095 8.744667 29 C 6.318789 9.433649 12.350865 6.095793 7.801769 30 C 6.798241 10.333820 13.540946 7.306323 8.779789 31 C 8.226543 11.725278 14.803642 8.529976 10.010772 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478416 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946025 5.489966 3.113944 5.218880 37 H 3.806425 4.633743 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757205 44 H 8.098453 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715990 12.724779 7.100418 7.999727 46 H 4.926663 7.452107 10.206558 3.994608 5.999558 47 H 6.805867 10.871028 14.588053 8.555680 9.653770 48 H 7.141062 9.908687 12.471241 6.240752 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430213 7.080513 10.145192 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857184 23 C 7.427015 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662791 4.163408 26 C 3.756076 7.885381 9.661425 4.843463 6.865992 27 C 2.839148 6.478339 8.550145 4.846445 5.619286 28 C 4.892882 8.727891 10.568916 3.518430 7.961459 29 C 4.227274 7.475775 9.559879 3.520947 6.910816 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487795 9.674375 11.654776 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399812 8.747857 7.766866 5.879750 44 H 7.109316 2.106054 2.153127 11.815289 5.000955 45 H 4.119029 8.312129 9.931740 5.643786 7.164700 46 H 2.457037 5.730412 7.888709 5.664870 4.831855 47 H 5.859346 9.680010 11.443525 3.498818 8.942895 48 H 4.855041 7.596777 9.742363 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828569 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717968 8.379652 6.637374 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837559 9.481631 7.716445 5.997691 29 C 6.600336 7.063840 8.354739 6.686945 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316516 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907973 8.652042 6.940974 4.881739 46 H 4.579952 5.191946 6.236105 4.654904 3.720347 47 H 8.327715 8.744617 10.467185 8.689958 6.895536 48 H 7.060015 7.484278 8.597890 7.016975 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217416 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162223 9.209599 2.517896 10.531437 10.576824 27 C 8.138297 7.622352 2.489575 9.448136 8.999694 28 C 10.356831 10.203581 3.790191 11.719907 11.585259 29 C 9.459657 8.791321 3.771811 10.753241 10.159594 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845393 11.243218 5.719867 13.162130 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122719 5.609732 5.026200 36 H 3.396505 3.027141 5.370722 4.181597 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113646 4.420540 5.399415 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289899 9.603794 2.749820 10.659572 10.943629 46 H 7.373692 6.661022 2.676362 8.640314 8.028282 47 H 11.289506 11.234499 4.665269 12.660539 12.614376 48 H 9.794312 8.868641 4.638838 11.035003 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706255 7.934612 0.000000 26 C 8.868917 3.039610 11.152165 1.406588 9.066588 27 C 7.936426 3.785971 9.804173 1.406209 7.702182 28 C 9.889248 4.425659 12.257749 2.431607 9.869670 29 C 9.059469 4.970883 11.040480 2.431449 8.628037 30 C 9.982947 5.237013 12.215372 2.813405 9.676546 31 C 11.200044 6.645679 13.488121 4.245679 10.739947 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872676 6.152168 4.639156 3.882418 34 H 2.657685 4.647861 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572526 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385464 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995115 5.199192 8.199057 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543574 6.308618 8.499105 1.081058 45 H 9.046983 2.742927 11.397143 2.166785 9.472286 46 H 7.318702 4.048892 8.898931 2.148982 6.977365 47 H 10.750868 5.085911 13.248463 3.414307 10.791209 48 H 9.363694 5.911745 11.191080 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537015 8.417767 33 H 5.737460 4.919914 6.828976 6.155800 7.016895 34 H 7.088875 6.485715 8.300285 7.790063 8.618193 35 H 6.265271 4.727605 7.209808 5.916492 7.067704 36 H 7.719052 6.400115 8.782350 7.643944 8.757382 37 H 6.542022 5.591771 7.647028 6.848307 7.788460 38 H 6.968472 5.261090 7.813468 6.331181 7.543009 39 H 8.871366 7.075462 9.757754 8.151957 9.444714 40 H 11.180754 10.266057 12.418309 11.598641 12.618271 41 H 11.281332 9.550889 12.218187 10.634130 11.930882 42 H 9.191299 8.490161 10.293114 9.670344 10.518887 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628212 8.115851 10.317743 8.917056 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553259 4.597394 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782957 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723456 5.438741 5.937393 44 H 10.961304 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867136 5.949238 7.117124 6.727746 46 H 4.607560 5.584860 4.428610 5.976736 3.873357 47 H 2.679847 8.980372 7.719587 9.141905 8.228049 48 H 2.681615 8.062940 6.639356 8.306972 6.133107 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377416 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027514 6.749937 7.501760 9.376934 11.219754 46 H 5.571640 4.981989 4.346231 6.057605 9.511343 47 H 9.767186 8.559491 8.845144 10.815274 13.320749 48 H 7.890370 7.263302 6.407478 8.122902 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718430 9.246668 2.269489 10.116218 0.000000 46 H 8.533416 7.937024 4.799436 7.367497 4.300682 47 H 13.268791 11.107443 4.719933 11.245514 2.456075 48 H 10.577494 10.065100 6.354232 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061825631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2560 2112. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001096 -0.000000821 2 9 0.000000178 -0.000001115 -0.000000272 3 9 0.000000015 -0.000000004 -0.000000102 4 8 -0.000000102 0.000000508 0.000000205 5 7 -0.000000145 -0.000000498 0.000001070 6 7 0.000000073 0.000000017 -0.000000508 7 7 -0.000000294 0.000000021 0.000001413 8 7 -0.000000329 -0.000000612 0.000001943 9 7 -0.000000156 0.000001522 0.000000057 10 6 -0.000000002 -0.000000080 0.000000031 11 6 0.000000141 -0.000000192 -0.000000628 12 6 -0.000000036 -0.000000576 0.000000484 13 6 0.000000007 -0.000000062 -0.000000007 14 6 0.000000172 0.000000351 -0.000001068 15 6 0.000000159 -0.000000356 -0.000000622 16 6 0.000000092 -0.000000575 -0.000000170 17 6 -0.000000065 0.000000484 0.000000108 18 6 0.000000126 -0.000000253 -0.000000545 19 6 0.000000108 -0.000000569 -0.000000189 20 6 -0.000000079 0.000000508 0.000000069 21 6 -0.000000160 -0.000000915 0.000001417 22 6 0.000000235 -0.000000862 -0.000000679 23 6 0.000000022 -0.000000023 -0.000000060 24 6 0.000000087 0.000000123 -0.000000408 25 6 -0.000000351 -0.000000077 0.000001876 26 6 0.000000174 -0.000000102 -0.000000502 27 6 -0.000000017 0.000000747 -0.000000251 28 6 0.000000056 0.000000281 -0.000000490 29 6 0.000000009 0.000001093 -0.000000034 30 6 -0.000000024 0.000000853 -0.000000164 31 6 -0.000000327 0.000001147 0.000000050 32 1 0.000000230 -0.000000599 -0.000000798 33 1 -0.000000045 -0.000000549 0.000000522 34 1 0.000000056 -0.000001035 0.000000324 35 1 0.000000096 0.000000755 -0.000000920 36 1 0.000000168 0.000000456 -0.000001093 37 1 0.000000275 0.000000238 -0.000001527 38 1 -0.000000182 0.000000521 0.000000636 39 1 -0.000000141 0.000000891 0.000000203 40 1 0.000000172 -0.000000983 -0.000000300 41 1 -0.000000135 0.000000933 0.000000152 42 1 -0.000000102 -0.000001345 0.000001280 43 1 0.000000287 -0.000001168 -0.000000769 44 1 -0.000000477 0.000000279 0.000002239 45 1 0.000000189 -0.000000585 -0.000000660 46 1 -0.000000088 0.000000912 -0.000000149 47 1 0.000000048 0.000000047 -0.000000446 48 1 -0.000000206 0.000001546 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000019 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= 1.09D-11 DEPred=-2.34D-12 R=-4.65D+00 Trust test=-4.65D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00100 0.00243 0.00304 0.00479 0.00606 Eigenvalues --- 0.00705 0.00958 0.01227 0.01406 0.01459 Eigenvalues --- 0.01750 0.01833 0.01915 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02141 0.02150 0.02162 0.02188 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02384 Eigenvalues --- 0.02445 0.02571 0.02851 0.03020 0.03810 Eigenvalues --- 0.04748 0.04886 0.05192 0.05526 0.05603 Eigenvalues --- 0.05610 0.05823 0.05953 0.06425 0.07132 Eigenvalues --- 0.07941 0.08126 0.08263 0.09419 0.12361 Eigenvalues --- 0.14186 0.15167 0.15254 0.15974 0.15997 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16012 Eigenvalues --- 0.16020 0.16091 0.16118 0.16319 0.17316 Eigenvalues --- 0.18133 0.18721 0.19979 0.20815 0.21961 Eigenvalues --- 0.22385 0.22695 0.23005 0.23956 0.24054 Eigenvalues --- 0.24183 0.24423 0.24795 0.24954 0.25015 Eigenvalues --- 0.25219 0.25607 0.25767 0.26118 0.26488 Eigenvalues --- 0.27055 0.27539 0.28229 0.29137 0.30809 Eigenvalues --- 0.31675 0.31910 0.33151 0.34261 0.34432 Eigenvalues --- 0.34536 0.34662 0.34712 0.34845 0.35191 Eigenvalues --- 0.35261 0.35438 0.35478 0.35530 0.35560 Eigenvalues --- 0.35637 0.35718 0.35781 0.36000 0.36137 Eigenvalues --- 0.36176 0.40579 0.41010 0.41419 0.41943 Eigenvalues --- 0.42267 0.43016 0.43941 0.44408 0.45429 Eigenvalues --- 0.45662 0.46174 0.46652 0.46928 0.47135 Eigenvalues --- 0.47295 0.48014 0.49266 0.49393 0.50858 Eigenvalues --- 0.51503 0.53060 0.53538 0.54804 0.59516 Eigenvalues --- 0.62417 0.63666 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.50357432D-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= 1.00155383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 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2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 0.00000 0.00000 -0.00000 -0.00000 1.09304 D12 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D13 2.11964 0.00000 0.00000 -0.00000 -0.00000 2.11964 D14 -2.07550 -0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 0.00000 0.00000 -0.00000 -0.00000 -0.01691 D16 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D23 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D24 0.00535 0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90958 0.00000 0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 0.00000 0.00000 -0.00000 -0.00000 -2.97311 D33 -2.97728 0.00000 0.00000 -0.00000 -0.00000 -2.97728 D34 -0.80531 -0.00000 0.00000 -0.00000 -0.00000 -0.80531 D35 1.24238 0.00000 0.00000 -0.00000 -0.00000 1.24238 D36 1.18469 -0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92652 -0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87884 0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.15574 -0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 -0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 -0.00000 0.00000 0.00000 0.00000 -3.08074 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 -0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 0.00000 0.00000 -0.00000 -0.00000 -1.03032 D63 1.96595 0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 0.00000 0.00000 -0.00000 -0.00000 0.97381 D67 -0.07132 0.00000 0.00000 -0.00000 -0.00000 -0.07132 D68 3.03378 -0.00000 0.00000 -0.00000 -0.00000 3.03378 D69 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13609 0.00000 0.00000 -0.00000 -0.00000 3.13608 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D78 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05835 0.00000 0.00000 0.00003 0.00003 -3.05832 D90 0.08416 0.00000 0.00000 0.00003 0.00003 0.08419 D91 0.08753 0.00000 0.00000 0.00003 0.00003 0.08756 D92 -3.05314 0.00000 0.00000 0.00003 0.00003 -3.05311 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.242576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798309 2.573602 2 9 0 -3.572330 -1.095905 1.759671 3 9 0 -7.055158 -1.116415 -1.391835 4 8 0 -0.881662 0.251765 -1.296562 5 7 0 -2.100866 2.061816 0.695095 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783326 2.763934 -0.428293 8 7 0 -3.431129 3.812777 0.715470 9 7 0 8.647342 1.037873 -1.643446 10 6 0 -1.568006 -0.225719 -0.156627 11 6 0 -0.895567 -1.586820 0.253547 12 6 0 -1.421192 0.808186 0.996140 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554461 -0.941462 15 6 0 0.474558 -1.415530 0.869732 16 6 0 -3.985491 -0.887741 0.477580 17 6 0 -3.549150 -0.280415 -1.777048 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888645 -0.493089 -2.102013 21 6 0 -3.084933 2.704287 1.356072 22 6 0 2.416299 -1.385618 2.367692 23 6 0 -5.756776 -0.905732 -1.099522 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799153 -0.368155 26 6 0 5.139257 -0.614040 1.258908 27 6 0 4.010805 -0.107261 -0.819302 28 6 0 6.345907 -0.201191 0.711861 29 6 0 5.213342 0.307459 -1.376598 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636226 0.691121 -1.182599 32 1 0 -1.540982 -2.026094 1.019284 33 1 0 -0.359508 1.019339 1.139402 34 1 0 -1.841211 0.425661 1.925554 35 1 0 -0.158877 -2.148442 -1.712434 36 1 0 -1.805013 -2.721182 -1.371811 37 1 0 -0.415313 -3.518360 -0.614469 38 1 0 -1.052802 1.212437 -1.364471 39 1 0 -2.850137 0.033510 -2.542591 40 1 0 -6.007878 -1.435810 0.984256 41 1 0 -5.258274 -0.344641 -3.109984 42 1 0 -3.504674 2.338150 2.282323 43 1 0 3.104593 -1.445408 3.197570 44 1 0 -2.617171 4.566069 -1.130060 45 1 0 5.127258 -0.977160 2.280961 46 1 0 3.098131 -0.075123 -1.402087 47 1 0 7.255175 -0.238666 1.301727 48 1 0 5.246829 0.666035 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338007 8.756418 3.149218 4.802189 7 N 6.021773 4.783940 6.616475 2.806757 1.362279 8 N 7.242197 5.020503 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851586 9.567665 11.047226 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743287 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948432 14 C 3.922589 4.126607 6.419975 2.829400 5.063887 15 C 1.768499 4.155893 7.867705 3.051563 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269534 10.021437 4.438878 5.672149 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040743 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194644 5.923442 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645592 11.182515 5.224100 6.603766 25 C 7.163257 5.423259 6.704748 4.054563 2.099989 26 C 4.729097 8.739262 12.489299 6.597842 7.739346 27 C 4.998041 8.070467 11.126622 4.928784 6.659641 28 C 6.106560 10.013483 13.596019 7.515098 8.744682 29 C 6.318788 9.433644 12.350860 6.095785 7.801751 30 C 6.798240 10.333820 13.540944 7.306321 8.779788 31 C 8.226542 11.725277 14.803639 8.529973 10.010769 32 H 2.780860 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606863 2.077617 34 H 3.478416 2.310726 6.369326 3.366453 2.063602 35 H 4.396069 4.981466 6.980441 2.540937 5.224346 36 H 4.792160 3.946025 5.489963 3.113945 5.218879 37 H 3.806425 4.633744 7.103603 3.859608 5.974480 38 H 5.276014 4.629981 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893334 40 H 6.955275 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943784 3.474259 6.167609 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242423 6.757204 44 H 8.098453 6.428127 7.214907 4.653271 3.141503 45 H 4.459626 8.716001 12.724782 7.100426 7.999758 46 H 4.926662 7.452097 10.206551 3.994590 5.999521 47 H 6.805867 10.871036 14.588055 8.555685 9.653794 48 H 7.141062 9.908679 12.471235 6.240739 8.094088 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642119 12.615627 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411318 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050988 5.430212 7.080512 10.145192 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739069 12.953579 2.585483 17 C 5.533395 3.768997 4.793829 12.268257 2.560017 18 C 1.384441 6.012516 7.770602 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259846 3.879736 20 C 6.870974 4.801306 5.348181 13.630006 3.857804 21 C 6.051687 2.209456 1.326262 12.223760 3.629637 22 C 2.320325 6.532470 7.996597 7.796693 4.857184 23 C 7.427014 5.450257 5.564814 14.544830 4.347098 24 C 2.462242 6.700529 8.589661 5.409709 5.570159 25 C 6.402058 1.327313 1.358541 11.662787 4.163408 26 C 3.756075 7.885399 9.661447 4.843462 6.865997 27 C 2.839149 6.478318 8.550123 4.846444 5.619279 28 C 4.892882 8.727906 10.568935 3.518430 7.961463 29 C 4.227275 7.475755 9.559858 3.520946 6.910810 30 C 5.089623 8.551523 10.529239 2.596307 7.988909 31 C 6.487794 9.674373 11.654774 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426979 2.165717 34 H 4.051310 3.318353 3.932518 11.096049 2.198731 35 H 2.827600 5.330975 7.220698 9.365194 2.846585 36 H 4.087760 5.565716 7.049370 11.111076 2.785710 37 H 3.283496 6.432211 8.038000 10.195575 3.518495 38 H 3.791744 1.953776 4.091988 9.705725 1.947463 39 H 5.313817 3.614355 5.023482 11.576236 2.721008 40 H 7.600917 6.122090 5.853165 15.093024 4.741138 41 H 7.618097 5.378659 5.937733 14.050915 4.728058 42 H 6.403149 3.239100 2.152896 12.836427 4.033929 43 H 3.363211 7.399811 8.747857 7.766864 5.879750 44 H 7.109316 2.106054 2.153128 11.815286 5.000955 45 H 4.119026 8.312161 9.931780 5.643786 7.164709 46 H 2.457039 5.730370 7.888666 5.664870 4.831841 47 H 5.859345 9.680035 11.443557 3.498817 8.942902 48 H 4.855042 7.596743 9.742325 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508257 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847800 20 C 4.763358 4.828570 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554951 24 C 4.958615 5.569068 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717981 8.379655 6.637365 4.749028 27 C 5.235703 5.800040 7.084966 5.411811 4.131519 28 C 7.387082 7.837569 9.481634 7.716438 5.997690 29 C 6.600337 7.063828 8.354733 6.686953 5.520034 30 C 7.569652 7.996585 9.478825 7.745893 6.328445 31 C 8.946677 9.316514 10.778631 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772360 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650706 6.483478 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514319 7.241448 5.806997 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907997 8.652049 6.940958 4.881737 46 H 4.579954 5.191918 6.236094 4.654924 3.720348 47 H 8.327713 8.744635 10.467191 8.689946 6.895535 48 H 7.060017 7.484256 8.597881 7.016990 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352056 6.840915 4.573873 5.043306 22 C 6.693528 7.347579 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299761 9.217415 25 C 4.956724 4.416602 7.272376 5.641806 5.158814 26 C 9.162228 9.209601 2.517896 10.531440 10.576825 27 C 8.138292 7.622346 2.489575 9.448132 8.999689 28 C 10.356835 10.203582 3.790191 11.719910 11.585260 29 C 9.459652 8.791315 3.771811 10.753237 10.159589 30 C 10.498891 10.024468 4.287608 11.829375 11.404246 31 C 11.845391 11.243215 5.719866 13.162128 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632500 5.486136 5.771246 34 H 2.901653 4.138220 4.797320 4.180592 5.133444 35 H 4.585684 3.871388 4.122717 5.609730 5.026198 36 H 3.396504 3.027139 5.370721 4.181596 3.873807 37 H 4.567154 4.653688 4.315410 5.530938 5.601406 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727554 4.830875 7.113648 4.420540 5.399416 43 H 7.614369 8.389059 2.218597 8.953260 9.637652 44 H 5.848149 4.977508 7.979141 6.432623 5.630219 45 H 9.289906 9.603798 2.749820 10.659578 10.943632 46 H 7.373683 6.661012 2.676362 8.640306 8.028274 47 H 11.289512 11.234502 4.665268 12.660544 12.614378 48 H 9.794304 8.868632 4.638838 11.034996 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934613 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066609 27 C 7.936407 3.785970 9.804168 1.406209 7.702160 28 C 9.889265 4.425659 12.257750 2.431607 9.869688 29 C 9.059451 4.970881 11.040476 2.431449 8.628015 30 C 9.982946 5.237013 12.215370 2.813405 9.676545 31 C 11.200042 6.645678 13.488119 4.245679 10.739944 32 H 4.987356 4.229479 4.849482 5.704779 6.083195 33 H 3.211532 3.872677 6.152169 4.639157 3.882418 34 H 2.657685 4.647862 5.123997 6.047189 4.151559 35 H 6.444107 4.884758 5.766842 4.929722 6.572525 36 H 6.206066 5.795437 4.357343 6.425138 6.646284 37 H 7.052038 4.632483 5.965931 5.385463 7.644048 38 H 3.708979 5.719580 5.165676 5.633064 3.180315 39 H 4.731570 7.338948 3.378339 7.478492 4.354884 40 H 5.081561 8.537164 2.164755 10.008285 6.384889 41 H 5.827952 9.486181 2.145993 9.897098 5.629580 42 H 1.080824 6.995117 5.199193 8.199059 3.155421 43 H 7.676023 1.079824 9.863068 2.953293 8.538011 44 H 3.141000 8.543575 6.308618 8.499106 1.081058 45 H 9.047019 2.742928 11.397147 2.166785 9.472323 46 H 7.318664 4.048891 8.898924 2.148982 6.977321 47 H 10.750896 5.085911 13.248466 3.414307 10.791239 48 H 9.363662 5.911743 11.191073 3.414182 8.700710 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919897 6.828989 6.155786 7.016894 34 H 7.088888 6.485702 8.300296 7.790052 8.618193 35 H 6.265261 4.727616 7.209800 5.916501 7.067704 36 H 7.719043 6.400123 8.782343 7.643952 8.757383 37 H 6.542008 5.591785 7.647016 6.848320 7.788460 38 H 6.968482 5.261077 7.813476 6.331169 7.543007 39 H 8.871366 7.075455 9.757755 8.151950 9.444711 40 H 11.180758 10.266053 12.418312 11.598638 12.618270 41 H 11.281331 9.550884 12.218187 10.634124 11.930879 42 H 9.191319 8.490143 10.293131 9.670326 10.518886 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628233 8.115827 10.317762 8.917033 9.997322 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977620 2.631077 1.779306 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103283 2.482567 4.865171 4.903081 1.774249 38 H 8.706553 4.050764 2.605250 3.473452 3.495095 39 H 10.594614 4.317732 4.553259 4.597395 3.562717 40 H 13.977863 4.505865 6.160836 4.659638 6.480030 41 H 13.078828 5.804860 6.626886 6.134030 5.586652 42 H 11.782955 4.949543 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723455 5.438741 5.937393 44 H 10.961301 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949266 7.117147 6.727729 46 H 4.607560 5.584863 4.428576 5.976712 3.873380 47 H 2.679847 8.980371 7.719607 9.141922 8.228036 48 H 2.681615 8.062943 6.639332 8.306953 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986713 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812202 2.502809 4.302947 42 H 6.468260 7.227327 4.536299 5.386983 4.711028 43 H 6.827230 5.587352 6.720141 8.402110 9.377418 44 H 7.336353 8.394760 3.707971 4.753274 7.210394 45 H 8.027499 6.749911 7.501777 9.376937 11.219761 46 H 5.571657 4.982018 4.346202 6.057595 9.511335 47 H 9.767174 8.559473 8.845157 10.815276 13.320755 48 H 7.890384 7.263324 6.407457 8.122892 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718431 9.246704 2.269493 10.116256 0.000000 46 H 8.533408 7.936989 4.799433 7.367452 4.300682 47 H 13.268791 11.107470 4.719934 11.245545 2.456075 48 H 10.577486 10.065070 6.354229 8.869307 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063212456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3408 684. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001103 -0.000000800 2 9 0.000000170 -0.000001119 -0.000000254 3 9 -0.000000026 -0.000000008 -0.000000115 4 8 -0.000000115 0.000000481 0.000000174 5 7 -0.000000245 -0.000000480 0.000001090 6 7 0.000000101 -0.000000002 -0.000000432 7 7 -0.000000221 0.000000061 0.000001354 8 7 -0.000000311 -0.000000668 0.000001915 9 7 -0.000000229 0.000001500 0.000000086 10 6 0.000000012 -0.000000109 0.000000056 11 6 0.000000129 -0.000000166 -0.000000621 12 6 -0.000000000 -0.000000607 0.000000441 13 6 -0.000000005 -0.000000058 -0.000000067 14 6 0.000000169 0.000000323 -0.000001080 15 6 0.000000180 -0.000000331 -0.000000672 16 6 0.000000151 -0.000000565 -0.000000141 17 6 -0.000000075 0.000000493 0.000000110 18 6 0.000000187 -0.000000203 -0.000000507 19 6 0.000000038 -0.000000578 -0.000000207 20 6 -0.000000071 0.000000513 0.000000066 21 6 -0.000000129 -0.000000853 0.000001424 22 6 0.000000236 -0.000000873 -0.000000764 23 6 0.000000085 -0.000000011 -0.000000049 24 6 0.000000044 0.000000120 -0.000000432 25 6 -0.000000392 -0.000000094 0.000001948 26 6 0.000000039 -0.000000116 -0.000000517 27 6 -0.000000072 0.000000700 -0.000000168 28 6 -0.000000006 0.000000199 -0.000000247 29 6 -0.000000227 0.000001059 -0.000000116 30 6 -0.000000096 0.000000844 -0.000000175 31 6 0.000000107 0.000001290 -0.000000140 32 1 0.000000247 -0.000000603 -0.000000784 33 1 -0.000000047 -0.000000540 0.000000525 34 1 0.000000031 -0.000001039 0.000000332 35 1 0.000000096 0.000000763 -0.000000918 36 1 0.000000165 0.000000451 -0.000001101 37 1 0.000000273 0.000000227 -0.000001530 38 1 -0.000000177 0.000000546 0.000000645 39 1 -0.000000135 0.000000893 0.000000211 40 1 0.000000179 -0.000000988 -0.000000286 41 1 -0.000000139 0.000000933 0.000000160 42 1 -0.000000112 -0.000001334 0.000001288 43 1 0.000000293 -0.000001176 -0.000000780 44 1 -0.000000476 0.000000267 0.000002247 45 1 0.000000200 -0.000000554 -0.000000639 46 1 -0.000000049 0.000000891 -0.000000155 47 1 0.000000119 0.000000079 -0.000000411 48 1 -0.000000175 0.000001544 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000032 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= -5.55D-11 DEPred=-2.24D-12 R= 2.47D+01 Trust test= 2.47D+01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00103 0.00242 0.00318 0.00483 0.00586 Eigenvalues --- 0.00714 0.00957 0.01222 0.01404 0.01459 Eigenvalues --- 0.01749 0.01826 0.01914 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02188 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02379 Eigenvalues --- 0.02445 0.02574 0.02852 0.03007 0.03810 Eigenvalues --- 0.04750 0.04883 0.05194 0.05526 0.05601 Eigenvalues --- 0.05613 0.05818 0.05930 0.06429 0.07120 Eigenvalues --- 0.07919 0.08129 0.08269 0.09410 0.12338 Eigenvalues --- 0.14155 0.15085 0.15233 0.15971 0.15994 Eigenvalues --- 0.16001 0.16005 0.16007 0.16009 0.16012 Eigenvalues --- 0.16013 0.16088 0.16121 0.16316 0.17316 Eigenvalues --- 0.18147 0.18686 0.19815 0.20664 0.21959 Eigenvalues --- 0.22381 0.22685 0.22994 0.23939 0.24057 Eigenvalues --- 0.24171 0.24425 0.24785 0.24945 0.25016 Eigenvalues --- 0.25221 0.25593 0.25766 0.26112 0.26500 Eigenvalues --- 0.27072 0.27546 0.28211 0.29136 0.30798 Eigenvalues --- 0.31661 0.31921 0.33036 0.34199 0.34432 Eigenvalues --- 0.34538 0.34662 0.34713 0.34836 0.35194 Eigenvalues --- 0.35268 0.35438 0.35487 0.35529 0.35559 Eigenvalues --- 0.35636 0.35715 0.35782 0.35996 0.36117 Eigenvalues --- 0.36166 0.40616 0.40998 0.41512 0.41931 Eigenvalues --- 0.42346 0.43016 0.43924 0.44356 0.45418 Eigenvalues --- 0.45662 0.46160 0.46540 0.46919 0.47139 Eigenvalues --- 0.47255 0.48030 0.49254 0.49436 0.50847 Eigenvalues --- 0.51499 0.53116 0.53532 0.54795 0.59448 Eigenvalues --- 0.62305 0.63634 1.25511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.79641759D-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= 1.03067538D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 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-0.00262 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.989901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798336 2.573584 2 9 0 -3.572326 -1.095918 1.759665 3 9 0 -7.055163 -1.116396 -1.391831 4 8 0 -0.881665 0.251773 -1.296565 5 7 0 -2.100862 2.061811 0.695111 6 7 0 1.546230 -1.029833 0.246291 7 7 0 -1.783325 2.763938 -0.428273 8 7 0 -3.431123 3.812773 0.715505 9 7 0 8.647346 1.037866 -1.643444 10 6 0 -1.568006 -0.225719 -0.156631 11 6 0 -0.895568 -1.586824 0.253532 12 6 0 -1.421188 0.808177 0.996143 13 6 0 -3.056807 -0.467983 -0.479439 14 6 0 -0.814545 -2.554455 -0.941485 15 6 0 0.474557 -1.415540 0.869719 16 6 0 -3.985490 -0.887743 0.477577 17 6 0 -3.549154 -0.280399 -1.777047 18 6 0 2.658455 -1.001101 1.070188 19 6 0 -5.327561 -1.112581 0.206102 20 6 0 -4.888651 -0.493068 -2.102010 21 6 0 -3.084925 2.704278 1.356097 22 6 0 2.416297 -1.385639 2.367680 23 6 0 -5.756780 -0.905717 -1.099520 24 6 0 3.951663 -0.572755 0.506306 25 6 0 -2.611857 3.799156 -0.368124 26 6 0 5.139238 -0.613942 1.258941 27 6 0 4.010823 -0.107354 -0.819336 28 6 0 6.345888 -0.201096 0.711895 29 6 0 5.213362 0.307364 -1.376631 30 6 0 6.392707 0.264626 -0.614117 31 6 0 7.636229 0.691116 -1.182598 32 1 0 -1.540983 -2.026103 1.019265 33 1 0 -0.359504 1.019328 1.139405 34 1 0 -1.841205 0.425646 1.925556 35 1 0 -0.158878 -2.148431 -1.712455 36 1 0 -1.805014 -2.721171 -1.371836 37 1 0 -0.415315 -3.518357 -0.614499 38 1 0 -1.052805 1.212445 -1.364466 39 1 0 -2.850144 0.033531 -2.542589 40 1 0 -6.007876 -1.435813 0.984254 41 1 0 -5.258282 -0.344611 -3.109979 42 1 0 -3.504663 2.338134 2.282347 43 1 0 3.104590 -1.445447 3.197557 44 1 0 -2.617171 4.566078 -1.130023 45 1 0 5.127223 -0.976979 2.281024 46 1 0 3.098164 -0.075287 -1.402146 47 1 0 7.255141 -0.238495 1.301789 48 1 0 5.246863 0.665865 -2.399708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457579 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155356 3.642764 6.245112 2.954564 0.000000 6 N 2.575860 5.338003 8.756420 3.149221 4.802185 7 N 6.021776 4.783940 6.616473 2.806758 1.362279 8 N 7.242197 5.020503 6.470798 4.819635 2.199063 9 N 9.388165 12.862914 15.851591 9.567670 11.047229 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854353 3.110379 6.392897 2.404876 3.867849 12 C 3.743287 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419979 2.829399 5.063888 15 C 1.768499 4.155890 7.867705 3.051566 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269529 10.021437 4.438881 5.672143 19 C 6.561744 2.344075 2.353298 4.887275 4.552744 20 C 7.443156 4.124157 2.363614 4.154451 4.703515 21 C 6.040741 3.852520 6.157227 4.231518 1.348350 22 C 1.725421 6.026377 10.193869 5.194648 5.923439 23 C 7.528233 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645588 11.182517 5.224102 6.603759 25 C 7.163258 5.423259 6.704745 4.054564 2.099989 26 C 4.729097 8.739243 12.489294 6.597829 7.739289 27 C 4.998043 8.070480 11.126633 4.928809 6.659694 28 C 6.106560 10.013466 13.596015 7.515087 8.744634 29 C 6.318790 9.433656 12.350872 6.095807 7.801799 30 C 6.798242 10.333818 13.540948 7.306325 8.779787 31 C 8.226544 11.725276 14.803644 8.529978 10.010771 32 H 2.780858 2.353676 6.086636 3.314587 4.138789 33 H 3.351901 3.896308 7.469961 2.606864 2.077618 34 H 3.478414 2.310726 6.369325 3.366453 2.063602 35 H 4.396068 4.981468 6.980447 2.540938 5.224347 36 H 4.792158 3.946028 5.489969 3.113943 5.218880 37 H 3.806422 4.633744 7.103607 3.859608 5.974480 38 H 5.276017 4.629981 6.438366 0.978157 2.462053 39 H 6.520611 4.506284 4.508743 2.339896 3.893333 40 H 6.955269 2.578507 2.616221 5.859020 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498988 42 H 5.943780 3.474260 6.167610 4.903226 2.136897 43 H 2.457793 6.838926 11.153087 6.242429 6.757205 44 H 8.098455 6.428127 7.214903 4.653273 3.141503 45 H 4.459626 8.715968 12.724772 7.100402 7.999661 46 H 4.926665 7.452125 10.206570 3.994641 5.999629 47 H 6.805867 10.871011 14.588047 8.555666 9.653718 48 H 7.141064 9.908701 12.471252 6.240774 8.094173 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642127 12.615631 0.000000 10 C 3.241514 3.009684 4.532244 10.400032 0.000000 11 C 2.504530 4.492449 5.983151 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474145 4.460143 11.857895 1.542539 14 C 3.050991 5.430213 7.080514 10.145191 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577040 16 C 5.538376 4.359457 4.739069 12.953580 2.585484 17 C 5.533398 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012513 7.770595 6.883895 4.468699 19 C 6.874407 5.290694 5.302365 14.259848 3.879736 20 C 6.870977 4.801304 5.348180 13.630012 3.857804 21 C 6.051682 2.209457 1.326262 12.223762 3.629638 22 C 2.320325 6.532470 7.996593 7.796695 4.857184 23 C 7.427016 5.450255 5.564813 14.544835 4.347098 24 C 2.462242 6.700525 8.589653 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662795 4.163408 26 C 3.756079 7.885343 9.661377 4.843463 6.865980 27 C 2.839145 6.478380 8.550187 4.846445 5.619299 28 C 4.892884 8.727859 10.568875 3.518430 7.961449 29 C 4.227272 7.475812 9.559919 3.520947 6.910827 30 C 5.089623 8.551526 10.529239 2.596307 7.988910 31 C 6.487794 9.674378 11.654776 1.164033 9.306510 32 H 3.334805 5.009849 6.144702 10.967222 2.150546 33 H 2.937437 2.743819 4.173472 9.426979 2.165717 34 H 4.051304 3.318353 3.932517 11.096048 2.198730 35 H 2.827603 5.330977 7.220701 9.365193 2.846586 36 H 4.087762 5.565717 7.049372 11.111074 2.785710 37 H 3.283500 6.432212 8.038001 10.195573 3.518495 38 H 3.791745 1.953778 4.091990 9.705732 1.947463 39 H 5.313821 3.614354 5.023483 11.576244 2.721008 40 H 7.600917 6.122089 5.853164 15.093026 4.741139 41 H 7.618101 5.378656 5.937732 14.050924 4.728058 42 H 6.403143 3.239100 2.152896 12.836426 4.033930 43 H 3.363211 7.399816 8.747857 7.766870 5.879751 44 H 7.109316 2.106054 2.153128 11.815296 5.000955 45 H 4.119034 8.312064 9.931659 5.643785 7.164680 46 H 2.457031 5.730494 7.888792 5.664870 4.831882 47 H 5.859348 9.679958 11.443459 3.498818 8.942879 48 H 4.855037 7.596842 9.742434 3.503370 7.229714 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508255 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463458 5.945568 4.303657 2.231895 19 C 4.457546 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828570 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665136 6.171530 5.466203 22 C 3.934279 4.628200 6.237231 4.770225 2.452577 23 C 5.091762 5.111418 2.804633 5.212389 6.554951 24 C 4.958616 5.569061 7.078228 5.360967 3.596195 25 C 5.686904 3.496408 4.291719 6.627778 6.184760 26 C 6.194855 6.717937 8.379643 6.637393 4.749031 27 C 5.235699 5.800079 7.084983 5.411783 4.131517 28 C 7.387085 7.837532 9.481624 7.716461 5.997692 29 C 6.600334 7.063861 8.354748 6.686929 5.520032 30 C 7.569652 7.996583 9.478827 7.745894 6.328445 31 C 8.946677 9.316513 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587850 34 H 2.782072 1.089290 2.839060 4.260863 3.141260 35 H 2.173296 4.203744 3.569625 1.090481 2.757896 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037388 1.093349 2.723346 38 H 3.237058 2.423142 2.761003 3.798054 3.772363 39 H 3.776799 3.894178 2.133264 3.661266 4.979688 40 H 5.166474 5.106206 3.433352 5.650710 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131155 2.887204 3.962616 6.447266 5.649759 43 H 4.968756 5.514319 7.241447 5.806995 3.512378 44 H 6.537304 4.480265 5.094930 7.347584 7.024066 45 H 6.384093 6.907922 8.652027 6.941009 4.881743 46 H 4.579946 5.191998 6.236126 4.654866 3.720344 47 H 8.327719 8.744578 10.467173 8.689982 6.895538 48 H 7.060011 7.484315 8.597906 7.016947 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352056 6.840906 4.573873 5.043307 22 C 6.693524 7.347580 1.374771 8.044521 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846109 1.474392 9.299760 9.217418 25 C 4.956723 4.416601 7.272372 5.641804 5.158811 26 C 9.162213 9.209594 2.517897 10.531429 10.576821 27 C 8.138305 7.622363 2.489576 9.448144 8.999703 28 C 10.356823 10.203577 3.790192 11.719900 11.585257 29 C 9.459664 8.791330 3.771811 10.753248 10.159603 30 C 10.498891 10.024473 4.287609 11.829376 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614286 32 H 2.750437 3.860000 4.323019 3.979188 4.826949 33 H 4.150026 4.513186 3.632492 5.486136 5.771246 34 H 2.901653 4.138219 4.797312 4.180591 5.133443 35 H 4.585688 3.871393 4.122721 5.609735 5.026204 36 H 3.396508 3.027142 5.370724 4.181601 3.873811 37 H 4.567156 4.653690 4.315415 5.530941 5.601410 38 H 4.050254 2.937783 4.959917 5.113313 4.262212 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727555 4.830877 7.113637 4.420541 5.399417 43 H 7.614366 8.389061 2.218598 8.953256 9.637652 44 H 5.848148 4.977507 7.979138 6.432621 5.630216 45 H 9.289882 9.603785 2.749822 10.659559 10.943622 46 H 7.373710 6.661040 2.676362 8.640329 8.028297 47 H 11.289493 11.234491 4.665269 12.660528 12.614370 48 H 9.794326 8.868655 4.638838 11.035016 10.205900 21 22 23 24 25 21 C 0.000000 22 C 6.929226 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808627 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706252 7.934609 0.000000 26 C 8.868872 3.039609 11.152160 1.406588 9.066545 27 C 7.936462 3.785974 9.804181 1.406209 7.702227 28 C 9.889208 4.425659 12.257745 2.431607 9.869633 29 C 9.059502 4.970885 11.040488 2.431450 8.628079 30 C 9.982943 5.237015 12.215373 2.813406 9.676547 31 C 11.200042 6.645681 13.488123 4.245680 10.739950 32 H 4.987356 4.229478 4.849481 5.704779 6.083195 33 H 3.211531 3.872674 6.152168 4.639148 3.882419 34 H 2.657685 4.647855 5.123996 6.047180 4.151559 35 H 6.444109 4.884760 5.766848 4.929726 6.572527 36 H 6.206069 5.795438 4.357348 6.425141 6.646285 37 H 7.052039 4.632484 5.965935 5.385468 7.644049 38 H 3.708981 5.719583 5.165674 5.633065 3.180317 39 H 4.731571 7.338950 3.378339 7.478497 4.354884 40 H 5.081561 8.537159 2.164755 10.008283 6.384886 41 H 5.827952 9.486182 2.145993 9.897103 5.629577 42 H 1.080824 6.995108 5.199195 8.199047 3.155421 43 H 7.676021 1.079824 9.863066 2.953295 8.538015 44 H 3.141000 8.543575 6.308614 8.499103 1.081058 45 H 9.046906 2.742924 11.397134 2.166786 9.472212 46 H 7.318776 4.048895 8.898945 2.148982 6.977453 47 H 10.750807 5.085910 13.248455 3.414307 10.791148 48 H 9.363755 5.911748 11.191092 3.414182 8.700823 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832056 6.155047 8.101103 7.537013 8.417767 33 H 5.737423 4.919943 6.828945 6.155824 7.016891 34 H 7.088843 6.485735 8.300258 7.790080 8.618188 35 H 6.265291 4.727585 7.209825 5.916474 7.067705 36 H 7.719070 6.400099 8.782365 7.643929 8.757383 37 H 6.542053 5.591743 7.647053 6.848284 7.788461 38 H 6.968454 5.261118 7.813452 6.331206 7.543012 39 H 8.871362 7.075473 9.757752 8.151967 9.444718 40 H 11.180746 10.266064 12.418302 11.598648 12.618270 41 H 11.281330 9.550898 12.218187 10.634138 11.930886 42 H 9.191252 8.490193 10.293073 9.670372 10.518881 43 H 2.930771 4.329801 4.270004 5.333147 5.316476 44 H 9.628169 8.115898 10.317706 8.917103 9.997327 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977617 2.631077 1.779306 0.000000 35 H 8.313090 3.063898 4.267089 4.763529 0.000000 36 H 10.040747 2.504036 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865170 4.903080 1.774250 38 H 8.706559 4.050764 2.605251 3.473453 3.495095 39 H 10.594621 4.317731 4.553258 4.597394 3.562722 40 H 13.977864 4.505864 6.160836 4.659638 6.480034 41 H 13.078836 5.804859 6.626886 6.134029 5.586659 42 H 11.782952 4.949543 3.596886 2.559688 6.876189 43 H 6.654803 5.163668 4.723458 5.438738 5.937392 44 H 10.961310 7.016728 4.777740 5.204024 7.174055 45 H 4.590678 6.867144 5.949177 7.117071 6.727781 46 H 4.607560 5.584854 4.428671 5.976780 3.873311 47 H 2.679847 8.980377 7.719541 9.141865 8.228074 48 H 2.681615 8.062935 6.639398 8.307005 6.133076 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451171 0.000000 40 H 4.986718 6.178167 6.089539 4.956700 0.000000 41 H 4.538088 6.305110 4.812201 2.502809 4.302947 42 H 6.468263 7.227328 4.536301 5.386984 4.711029 43 H 6.827228 5.587349 6.720147 8.402114 9.377412 44 H 7.336353 8.394761 3.707972 4.753273 7.210391 45 H 8.027547 6.749991 7.501728 9.376926 11.219740 46 H 5.571605 4.981932 4.346288 6.057625 9.511357 47 H 9.767209 8.559530 8.845118 10.815268 13.320737 48 H 7.890343 7.263260 6.407519 8.122917 11.938903 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532544 7.670418 0.000000 44 H 5.916972 4.170808 9.359751 0.000000 45 H 11.718426 9.246589 2.269479 10.116143 0.000000 46 H 8.533429 7.937090 4.799442 7.367590 4.300682 47 H 13.268787 11.107380 4.719930 11.245452 2.456074 48 H 10.577506 10.065154 6.354238 8.869431 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061487858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3094 380. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000001086 -0.000000742 2 9 0.000000186 -0.000001124 -0.000000234 3 9 -0.000000063 -0.000000015 -0.000000133 4 8 -0.000000137 0.000000560 0.000000233 5 7 -0.000000144 -0.000000402 0.000001098 6 7 -0.000000009 -0.000000044 -0.000000420 7 7 -0.000000400 -0.000000062 0.000001392 8 7 -0.000000341 -0.000000613 0.000001895 9 7 -0.000000228 0.000001511 0.000000093 10 6 -0.000000029 -0.000000077 0.000000080 11 6 0.000000214 -0.000000239 -0.000000682 12 6 -0.000000025 -0.000000542 0.000000410 13 6 -0.000000010 -0.000000077 0.000000042 14 6 0.000000133 0.000000418 -0.000001022 15 6 0.000000141 -0.000000282 -0.000000783 16 6 0.000000246 -0.000000530 -0.000000235 17 6 -0.000000086 0.000000491 0.000000085 18 6 0.000000300 -0.000000234 -0.000000457 19 6 -0.000000085 -0.000000581 -0.000000306 20 6 -0.000000052 0.000000514 0.000000049 21 6 -0.000000117 -0.000001015 0.000001413 22 6 0.000000169 -0.000000847 -0.000000753 23 6 0.000000141 -0.000000027 0.000000063 24 6 0.000000022 0.000000102 -0.000000497 25 6 -0.000000217 -0.000000044 0.000001863 26 6 0.000000100 -0.000000089 -0.000000561 27 6 -0.000000010 0.000000720 -0.000000112 28 6 0.000000031 0.000000264 -0.000000511 29 6 -0.000000061 0.000001099 -0.000000013 30 6 -0.000000089 0.000000830 -0.000000115 31 6 -0.000000097 0.000001210 -0.000000063 32 1 0.000000227 -0.000000644 -0.000000779 33 1 -0.000000061 -0.000000530 0.000000516 34 1 0.000000047 -0.000001044 0.000000341 35 1 0.000000102 0.000000753 -0.000000921 36 1 0.000000152 0.000000453 -0.000001114 37 1 0.000000291 0.000000219 -0.000001537 38 1 -0.000000136 0.000000493 0.000000661 39 1 -0.000000152 0.000000880 0.000000208 40 1 0.000000199 -0.000000982 -0.000000280 41 1 -0.000000131 0.000000928 0.000000168 42 1 -0.000000139 -0.000001353 0.000001313 43 1 0.000000302 -0.000001152 -0.000000774 44 1 -0.000000499 0.000000294 0.000002243 45 1 0.000000193 -0.000000632 -0.000000627 46 1 -0.000000089 0.000000930 -0.000000157 47 1 0.000000078 0.000000038 -0.000000443 48 1 -0.000000184 0.000001563 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000045 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= -1.73D-11 DEPred=-1.99D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00112 0.00243 0.00308 0.00479 0.00602 Eigenvalues --- 0.00707 0.00958 0.01225 0.01408 0.01458 Eigenvalues --- 0.01750 0.01830 0.01915 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02384 Eigenvalues --- 0.02445 0.02574 0.02854 0.03026 0.03811 Eigenvalues --- 0.04738 0.04878 0.05192 0.05526 0.05604 Eigenvalues --- 0.05608 0.05823 0.05935 0.06426 0.07134 Eigenvalues --- 0.07912 0.08126 0.08262 0.09412 0.12328 Eigenvalues --- 0.14157 0.15092 0.15241 0.15971 0.15995 Eigenvalues --- 0.16001 0.16005 0.16008 0.16009 0.16012 Eigenvalues --- 0.16014 0.16091 0.16120 0.16314 0.17316 Eigenvalues --- 0.18132 0.18687 0.20008 0.20807 0.21957 Eigenvalues --- 0.22381 0.22692 0.22971 0.23956 0.24039 Eigenvalues --- 0.24190 0.24420 0.24802 0.24958 0.25019 Eigenvalues --- 0.25222 0.25600 0.25766 0.26125 0.26481 Eigenvalues --- 0.27048 0.27546 0.28225 0.29111 0.30806 Eigenvalues --- 0.31649 0.31917 0.33129 0.34245 0.34431 Eigenvalues --- 0.34537 0.34663 0.34713 0.34843 0.35190 Eigenvalues --- 0.35262 0.35438 0.35486 0.35529 0.35560 Eigenvalues --- 0.35636 0.35713 0.35783 0.36000 0.36136 Eigenvalues --- 0.36166 0.40564 0.40998 0.41496 0.41927 Eigenvalues --- 0.42292 0.43006 0.43970 0.44350 0.45414 Eigenvalues --- 0.45659 0.46163 0.46577 0.46926 0.47144 Eigenvalues --- 0.47278 0.48016 0.49299 0.49386 0.50811 Eigenvalues --- 0.51501 0.53055 0.53549 0.54803 0.59486 Eigenvalues --- 0.62224 0.63676 1.25494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.39359811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44106 0.55894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.183317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798320 2.573594 2 9 0 -3.572328 -1.095913 1.759668 3 9 0 -7.055161 -1.116407 -1.391833 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100865 2.061814 0.695102 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783325 2.763936 -0.428284 8 7 0 -3.431127 3.812776 0.715484 9 7 0 8.647344 1.037870 -1.643445 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895568 -1.586822 0.253541 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554458 -0.941472 15 6 0 0.474558 -1.415534 0.869726 16 6 0 -3.985491 -0.887744 0.477579 17 6 0 -3.549152 -0.280407 -1.777047 18 6 0 2.658456 -1.001098 1.070192 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888648 -0.493079 -2.102011 21 6 0 -3.084931 2.704284 1.356082 22 6 0 2.416299 -1.385627 2.367687 23 6 0 -5.756778 -0.905726 -1.099521 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368142 26 6 0 5.139249 -0.613997 1.258922 27 6 0 4.010813 -0.107303 -0.819317 28 6 0 6.345899 -0.201149 0.711875 29 6 0 5.213351 0.307417 -1.376613 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026098 1.019276 33 1 0 -0.359508 1.019334 1.139405 34 1 0 -1.841211 0.425654 1.925555 35 1 0 -0.158878 -2.148436 -1.712443 36 1 0 -1.805013 -2.721177 -1.371823 37 1 0 -0.415313 -3.518358 -0.614483 38 1 0 -1.052803 1.212441 -1.364468 39 1 0 -2.850141 0.033521 -2.542590 40 1 0 -6.007877 -1.435814 0.984255 41 1 0 -5.258278 -0.344626 -3.109981 42 1 0 -3.504671 2.338143 2.282332 43 1 0 3.104592 -1.445424 3.197564 44 1 0 -2.617169 4.566074 -1.130044 45 1 0 5.127242 -0.977080 2.280989 46 1 0 3.098146 -0.075196 -1.402113 47 1 0 7.255160 -0.238591 1.301754 48 1 0 5.246844 0.665959 -2.399675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802187 7 N 6.021773 4.783942 6.616475 2.806757 1.362279 8 N 7.242197 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851589 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126606 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506996 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040742 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603764 25 C 7.163256 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597837 7.739322 27 C 4.998042 8.070473 11.126627 4.928796 6.659665 28 C 6.106560 10.013476 13.596017 7.515094 8.744662 29 C 6.318789 9.433650 12.350866 6.095795 7.801774 30 C 6.798241 10.333820 13.540946 7.306323 8.779789 31 C 8.226543 11.725278 14.803642 8.529976 10.010771 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469961 2.606864 2.077617 34 H 3.478416 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981466 6.980444 2.540937 5.224346 36 H 4.792160 3.946025 5.489967 3.113943 5.218880 37 H 3.806424 4.633743 7.103606 3.859608 5.974480 38 H 5.276014 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943783 3.474262 6.167608 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242426 6.757205 44 H 8.098453 6.428130 7.214908 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100416 7.999716 46 H 4.926663 7.452110 10.206560 3.994613 5.999570 47 H 6.805867 10.871025 14.588052 8.555677 9.653761 48 H 7.141063 9.908690 12.471243 6.240755 8.094127 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642122 12.615629 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468701 19 C 6.874407 5.290696 5.302368 14.259847 3.879736 20 C 6.870976 4.801306 5.348180 13.630009 3.857804 21 C 6.051685 2.209456 1.326262 12.223762 3.629637 22 C 2.320325 6.532469 7.996595 7.796694 4.857184 23 C 7.427016 5.450258 5.564814 14.544832 4.347098 24 C 2.462242 6.700527 8.589658 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662790 4.163408 26 C 3.756077 7.885374 9.661417 4.843463 6.865990 27 C 2.839148 6.478345 8.550152 4.846445 5.619289 28 C 4.892883 8.727885 10.568909 3.518430 7.961458 29 C 4.227274 7.475780 9.559885 3.520947 6.910818 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487794 9.674375 11.654776 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426981 2.165717 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313820 3.614354 5.023480 11.576240 2.721008 40 H 7.600917 6.122092 5.853168 15.093025 4.741138 41 H 7.618099 5.378657 5.937731 14.050920 4.728058 42 H 6.403148 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399812 8.747857 7.766867 5.879750 44 H 7.109315 2.106054 2.153127 11.815289 5.000955 45 H 4.119029 8.312118 9.931727 5.643786 7.164697 46 H 2.457036 5.730425 7.888722 5.664870 4.831860 47 H 5.859346 9.680001 11.443514 3.498818 8.942892 48 H 4.855040 7.596787 9.742374 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379650 6.637377 4.749029 27 C 5.235701 5.800059 7.084974 5.411798 4.131518 28 C 7.387083 7.837555 9.481630 7.716448 5.997691 29 C 6.600335 7.063844 8.354740 6.686942 5.520033 30 C 7.569652 7.996586 9.478827 7.745893 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384087 6.907965 8.652040 6.940980 4.881739 46 H 4.579951 5.191955 6.236109 4.654898 3.720346 47 H 8.327715 8.744611 10.467184 8.689962 6.895536 48 H 7.060014 7.484284 8.597893 7.016970 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840912 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956726 4.416601 7.272373 5.641808 5.158813 26 C 9.162221 9.209599 2.517896 10.531435 10.576824 27 C 8.138298 7.622354 2.489575 9.448138 8.999696 28 C 10.356830 10.203581 3.790191 11.719906 11.585259 29 C 9.459658 8.791323 3.771811 10.753243 10.159595 30 C 10.498892 10.024471 4.287608 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180590 5.133442 35 H 4.585685 3.871391 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315412 5.530939 5.601408 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420541 5.399414 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848152 4.977508 7.979138 6.432625 5.630218 45 H 9.289896 9.603793 2.749820 10.659570 10.943628 46 H 7.373695 6.661025 2.676362 8.640317 8.028285 47 H 11.289504 11.234498 4.665269 12.660537 12.614375 48 H 9.794314 8.868643 4.638838 11.035005 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706256 7.934611 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066580 27 C 7.936432 3.785972 9.804174 1.406209 7.702189 28 C 9.889242 4.425659 12.257748 2.431607 9.869663 29 C 9.059474 4.970883 11.040482 2.431449 8.628043 30 C 9.982946 5.237014 12.215372 2.813406 9.676545 31 C 11.200043 6.645680 13.488121 4.245679 10.739947 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639155 3.882418 34 H 2.657685 4.647860 5.123995 6.047187 4.151559 35 H 6.444108 4.884759 5.766845 4.929723 6.572525 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385465 7.644049 38 H 3.708979 5.719580 5.165676 5.633063 3.180315 39 H 4.731568 7.338949 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384891 41 H 5.827950 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995115 5.199192 8.199056 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543573 6.308619 8.499104 1.081058 45 H 9.046971 2.742926 11.397142 2.166785 9.472273 46 H 7.318714 4.048893 8.898934 2.148982 6.977379 47 H 10.750858 5.085911 13.248462 3.414307 10.791198 48 H 9.363704 5.911745 11.191082 3.414182 8.700759 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737454 4.919919 6.828971 6.155804 7.016895 34 H 7.088871 6.485719 8.300281 7.790067 8.618193 35 H 6.265274 4.727602 7.209811 5.916489 7.067704 36 H 7.719055 6.400112 8.782352 7.643942 8.757382 37 H 6.542027 5.591766 7.647032 6.848303 7.788460 38 H 6.968468 5.261094 7.813465 6.331185 7.543009 39 H 8.871365 7.075464 9.757754 8.151958 9.444715 40 H 11.180753 10.266058 12.418308 11.598642 12.618271 41 H 11.281332 9.550891 12.218187 10.634131 11.930883 42 H 9.191292 8.490167 10.293108 9.670349 10.518886 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628204 8.115857 10.317736 8.917062 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553259 4.597393 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134028 5.586656 42 H 11.782957 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438741 5.937393 44 H 10.961304 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867137 5.949228 7.117116 6.727751 46 H 4.607560 5.584859 4.428620 5.976744 3.873349 47 H 2.679847 8.980373 7.719579 9.141899 8.228053 48 H 2.681615 8.062939 6.639363 8.306978 6.133102 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386981 4.711029 43 H 6.827229 5.587351 6.720142 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753272 7.210396 45 H 8.027520 6.749946 7.501754 9.376933 11.219752 46 H 5.571634 4.981980 4.346240 6.057609 9.511345 47 H 9.767190 8.559498 8.845139 10.815273 13.320747 48 H 7.890366 7.263295 6.407484 8.122904 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718429 9.246656 2.269487 10.116205 0.000000 46 H 8.533418 7.937036 4.799437 7.367511 4.300682 47 H 13.268790 11.107433 4.719932 11.245503 2.456074 48 H 10.577496 10.065109 6.354233 8.869361 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061756646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001120 -0.000000770 2 9 0.000000178 -0.000001116 -0.000000272 3 9 0.000000045 0.000000001 -0.000000094 4 8 -0.000000070 0.000000452 0.000000191 5 7 -0.000000238 -0.000000609 0.000001303 6 7 0.000000042 -0.000000005 -0.000000459 7 7 -0.000000127 0.000000124 0.000001108 8 7 -0.000000128 -0.000000865 0.000001931 9 7 -0.000000138 0.000001526 0.000000049 10 6 0.000000030 -0.000000099 -0.000000018 11 6 0.000000166 -0.000000218 -0.000000620 12 6 0.000000016 -0.000000690 0.000000468 13 6 0.000000025 -0.000000037 0.000000007 14 6 0.000000181 0.000000363 -0.000001071 15 6 0.000000262 -0.000000305 -0.000000686 16 6 0.000000061 -0.000000592 -0.000000094 17 6 -0.000000110 0.000000487 0.000000041 18 6 0.000000045 -0.000000234 -0.000000654 19 6 0.000000100 -0.000000569 -0.000000195 20 6 -0.000000078 0.000000507 0.000000078 21 6 -0.000000374 -0.000000603 0.000001389 22 6 0.000000257 -0.000000865 -0.000000657 23 6 0.000000000 -0.000000022 -0.000000085 24 6 0.000000113 0.000000124 -0.000000394 25 6 -0.000000571 0.000000047 0.000002046 26 6 0.000000188 -0.000000086 -0.000000502 27 6 -0.000000012 0.000000741 -0.000000269 28 6 0.000000044 0.000000308 -0.000000525 29 6 0.000000065 0.000001079 -0.000000009 30 6 0.000000016 0.000000870 -0.000000197 31 6 -0.000000441 0.000001109 0.000000105 32 1 0.000000213 -0.000000605 -0.000000788 33 1 -0.000000000 -0.000000529 0.000000523 34 1 0.000000035 -0.000001038 0.000000346 35 1 0.000000091 0.000000754 -0.000000912 36 1 0.000000159 0.000000455 -0.000001095 37 1 0.000000271 0.000000246 -0.000001525 38 1 -0.000000206 0.000000557 0.000000656 39 1 -0.000000126 0.000000896 0.000000198 40 1 0.000000175 -0.000000983 -0.000000302 41 1 -0.000000133 0.000000933 0.000000160 42 1 -0.000000054 -0.000001355 0.000001227 43 1 0.000000304 -0.000001173 -0.000000739 44 1 -0.000000446 0.000000228 0.000002247 45 1 0.000000183 -0.000000562 -0.000000653 46 1 -0.000000084 0.000000887 -0.000000151 47 1 0.000000036 0.000000070 -0.000000437 48 1 -0.000000207 0.000001517 0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000047 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= 3.23D-11 DEPred=-2.18D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00242 0.00324 0.00485 0.00572 Eigenvalues --- 0.00723 0.00957 0.01224 0.01404 0.01459 Eigenvalues --- 0.01750 0.01829 0.01913 0.02000 0.02018 Eigenvalues --- 0.02082 0.02089 0.02113 0.02129 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02378 Eigenvalues --- 0.02445 0.02579 0.02851 0.03003 0.03810 Eigenvalues --- 0.04751 0.04880 0.05195 0.05527 0.05600 Eigenvalues --- 0.05612 0.05813 0.05911 0.06429 0.07122 Eigenvalues --- 0.07917 0.08130 0.08277 0.09410 0.12343 Eigenvalues --- 0.14134 0.15077 0.15229 0.15961 0.15992 Eigenvalues --- 0.16002 0.16005 0.16006 0.16010 0.16013 Eigenvalues --- 0.16016 0.16091 0.16117 0.16309 0.17323 Eigenvalues --- 0.18166 0.18697 0.19774 0.20644 0.21961 Eigenvalues --- 0.22381 0.22681 0.23004 0.23932 0.24064 Eigenvalues --- 0.24170 0.24427 0.24779 0.24938 0.25016 Eigenvalues --- 0.25222 0.25590 0.25766 0.26113 0.26509 Eigenvalues --- 0.27066 0.27558 0.28214 0.29123 0.30802 Eigenvalues --- 0.31672 0.31924 0.32983 0.34263 0.34431 Eigenvalues --- 0.34538 0.34659 0.34714 0.34837 0.35188 Eigenvalues --- 0.35259 0.35437 0.35477 0.35529 0.35562 Eigenvalues --- 0.35638 0.35726 0.35783 0.35999 0.36099 Eigenvalues --- 0.36181 0.40522 0.40974 0.41456 0.41938 Eigenvalues --- 0.42338 0.43000 0.43919 0.44348 0.45418 Eigenvalues --- 0.45650 0.46182 0.46652 0.46923 0.47132 Eigenvalues --- 0.47287 0.48038 0.49201 0.49448 0.51089 Eigenvalues --- 0.51500 0.53087 0.53535 0.54801 0.59429 Eigenvalues --- 0.62498 0.63618 1.25473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.39193988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60944 0.39056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 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-0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 -0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 -0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 -0.00000 0.00000 -0.00000 0.01121 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13129 -0.00000 -0.00000 0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 -0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 -0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14047 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 -0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 -0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.544780D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573591 2 9 0 -3.572328 -1.095916 1.759666 3 9 0 -7.055161 -1.116404 -1.391834 4 8 0 -0.881664 0.251772 -1.296563 5 7 0 -2.100865 2.061812 0.695106 6 7 0 1.546231 -1.029832 0.246294 7 7 0 -1.783326 2.763937 -0.428278 8 7 0 -3.431127 3.812774 0.715494 9 7 0 8.647345 1.037865 -1.643446 10 6 0 -1.568006 -0.225718 -0.156629 11 6 0 -0.895567 -1.586822 0.253537 12 6 0 -1.421191 0.808180 0.996143 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554455 -0.941478 15 6 0 0.474558 -1.415535 0.869723 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549153 -0.280404 -1.777047 18 6 0 2.658456 -1.001098 1.070191 19 6 0 -5.327561 -1.112584 0.206101 20 6 0 -4.888648 -0.493074 -2.102011 21 6 0 -3.084931 2.704281 1.356089 22 6 0 2.416298 -1.385629 2.367685 23 6 0 -5.756779 -0.905723 -1.099521 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611858 3.799156 -0.368133 26 6 0 5.139245 -0.613975 1.258930 27 6 0 4.010818 -0.107325 -0.819326 28 6 0 6.345895 -0.201128 0.711883 29 6 0 5.213357 0.307393 -1.376621 30 6 0 6.392707 0.264625 -0.614118 31 6 0 7.636229 0.691115 -1.182599 32 1 0 -1.540982 -2.026100 1.019272 33 1 0 -0.359507 1.019333 1.139406 34 1 0 -1.841210 0.425650 1.925556 35 1 0 -0.158877 -2.148433 -1.712448 36 1 0 -1.805013 -2.721174 -1.371828 37 1 0 -0.415313 -3.518356 -0.614490 38 1 0 -1.052803 1.212444 -1.364466 39 1 0 -2.850142 0.033526 -2.542589 40 1 0 -6.007877 -1.435815 0.984253 41 1 0 -5.258279 -0.344620 -3.109981 42 1 0 -3.504670 2.338138 2.282338 43 1 0 3.104591 -1.445429 3.197562 44 1 0 -2.617171 4.566076 -1.130033 45 1 0 5.127235 -0.977038 2.281003 46 1 0 3.098154 -0.075234 -1.402127 47 1 0 7.255153 -0.238552 1.301768 48 1 0 5.246853 0.665918 -2.399689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155353 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802188 7 N 6.021772 4.783941 6.616474 2.806757 1.362279 8 N 7.242195 5.020505 6.470799 4.819634 2.199063 9 N 9.388164 12.862916 15.851590 9.567670 11.047232 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743285 2.972531 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040740 3.852522 6.157226 4.231518 1.348350 22 C 1.725421 6.026380 10.193870 5.194646 5.923439 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182517 5.224102 6.603764 25 C 7.163255 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739250 12.489296 6.597833 7.739310 27 C 4.998042 8.070477 11.126630 4.928802 6.659680 28 C 6.106560 10.013473 13.596017 7.515091 8.744653 29 C 6.318790 9.433654 12.350869 6.095801 7.801787 30 C 6.798242 10.333820 13.540947 7.306325 8.779791 31 C 8.226543 11.725278 14.803643 8.529978 10.010774 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351897 3.896308 7.469961 2.606864 2.077617 34 H 3.478413 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981467 6.980444 2.540937 5.224347 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806426 4.633743 7.103606 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943780 3.474261 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242426 6.757204 44 H 8.098451 6.428129 7.214906 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100410 7.999694 46 H 4.926664 7.452117 10.206564 3.994625 5.999597 47 H 6.805867 10.871020 14.588050 8.555673 9.653745 48 H 7.141063 9.908696 12.471247 6.240764 8.094149 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642127 12.615634 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430213 7.080513 10.145190 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953581 2.585484 17 C 5.533397 3.768996 4.793829 12.268262 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302367 14.259848 3.879737 20 C 6.870976 4.801305 5.348180 13.630011 3.857804 21 C 6.051686 2.209457 1.326262 12.223766 3.629637 22 C 2.320325 6.532469 7.996593 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544833 4.347098 24 C 2.462242 6.700528 8.589658 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662796 4.163409 26 C 3.756078 7.885363 9.661402 4.843462 6.865986 27 C 2.839147 6.478362 8.550169 4.846444 5.619294 28 C 4.892883 8.727876 10.568897 3.518430 7.961455 29 C 4.227273 7.475797 9.559903 3.520946 6.910823 30 C 5.089623 8.551527 10.529243 2.596307 7.988911 31 C 6.487794 9.674379 11.654779 1.164033 9.306511 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937441 2.743818 4.173471 9.426983 2.165717 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330976 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111073 2.785710 37 H 3.283497 6.432212 8.038001 10.195572 3.518495 38 H 3.791744 1.953776 4.091988 9.705730 1.947463 39 H 5.313820 3.614354 5.023481 11.576241 2.721008 40 H 7.600917 6.122090 5.853166 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050921 4.728058 42 H 6.403148 3.239100 2.152896 12.836431 4.033930 43 H 3.363211 7.399812 8.747855 7.766867 5.879750 44 H 7.109316 2.106054 2.153127 11.815295 5.000956 45 H 4.119031 8.312097 9.931700 5.643785 7.164690 46 H 2.457034 5.730456 7.888754 5.664870 4.831870 47 H 5.859347 9.679985 11.443494 3.498817 8.942887 48 H 4.855039 7.596813 9.742403 3.503369 7.229706 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628201 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596195 25 C 5.686905 3.496408 4.291720 6.627778 6.184759 26 C 6.194853 6.717954 8.379648 6.637383 4.749030 27 C 5.235701 5.800069 7.084978 5.411791 4.131517 28 C 7.387084 7.837547 9.481628 7.716453 5.997692 29 C 6.600335 7.063854 8.354744 6.686936 5.520033 30 C 7.569652 7.996587 9.478827 7.745892 6.328445 31 C 8.946677 9.316517 10.778634 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907949 8.652035 6.940991 4.881741 46 H 4.579949 5.191975 6.236117 4.654884 3.720345 47 H 8.327717 8.744599 10.467180 8.689969 6.895537 48 H 7.060013 7.484300 8.597899 7.016960 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043305 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158813 26 C 9.162219 9.209597 2.517896 10.531433 10.576823 27 C 8.138302 7.622358 2.489575 9.448141 8.999699 28 C 10.356827 10.203579 3.790191 11.719904 11.585258 29 C 9.459661 8.791326 3.771811 10.753246 10.159599 30 C 10.498892 10.024472 4.287609 11.829377 11.404250 31 C 11.845393 11.243219 5.719867 13.162130 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180591 5.133443 35 H 4.585686 3.871391 4.122720 5.609733 5.026202 36 H 3.396505 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113643 4.420540 5.399415 43 H 7.614367 8.389060 2.218598 8.953257 9.637652 44 H 5.848151 4.977508 7.979139 6.432624 5.630218 45 H 9.289891 9.603789 2.749821 10.659566 10.943626 46 H 7.373702 6.661032 2.676362 8.640322 8.028290 47 H 11.289500 11.234495 4.665269 12.660534 12.614373 48 H 9.794320 8.868649 4.638838 11.035010 10.205894 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934611 0.000000 26 C 8.868896 3.039610 11.152163 1.406588 9.066567 27 C 7.936448 3.785972 9.804177 1.406209 7.702207 28 C 9.889231 4.425659 12.257747 2.431607 9.869653 29 C 9.059489 4.970884 11.040485 2.431449 8.628061 30 C 9.982948 5.237014 12.215373 2.813406 9.676549 31 C 11.200046 6.645680 13.488122 4.245679 10.739951 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639154 3.882418 34 H 2.657685 4.647858 5.123995 6.047186 4.151559 35 H 6.444108 4.884760 5.766845 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646285 37 H 7.052039 4.632485 5.965934 5.385465 7.644049 38 H 3.708980 5.719579 5.165676 5.633064 3.180316 39 H 4.731569 7.338949 3.378339 7.478496 4.354883 40 H 5.081561 8.537161 2.164755 10.008284 6.384889 41 H 5.827951 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995112 5.199192 8.199055 3.155421 43 H 7.676021 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543572 6.308617 8.499105 1.081058 45 H 9.046946 2.742925 11.397139 2.166785 9.472249 46 H 7.318743 4.048894 8.898939 2.148982 6.977412 47 H 10.750840 5.085910 13.248459 3.414307 10.791180 48 H 9.363729 5.911746 11.191086 3.414182 8.700790 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737443 4.919932 6.828962 6.155815 7.016896 34 H 7.088861 6.485728 8.300274 7.790075 8.618193 35 H 6.265281 4.727594 7.209816 5.916482 7.067704 36 H 7.719060 6.400106 8.782357 7.643936 8.757382 37 H 6.542037 5.591755 7.647039 6.848293 7.788459 38 H 6.968462 5.261105 7.813460 6.331195 7.543011 39 H 8.871364 7.075468 9.757753 8.151962 9.444716 40 H 11.180751 10.266062 12.418306 11.598646 12.618271 41 H 11.281331 9.550893 12.218187 10.634134 11.930884 42 H 9.191278 8.490181 10.293097 9.670362 10.518887 43 H 2.930772 4.329798 4.270005 5.333144 5.316474 44 H 9.628191 8.115877 10.317725 8.917082 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631077 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774250 38 H 8.706557 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317733 4.553259 4.597393 3.562721 40 H 13.977864 4.505864 6.160836 4.659637 6.480032 41 H 13.078833 5.804860 6.626886 6.134028 5.586657 42 H 11.782958 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723456 5.438739 5.937393 44 H 10.961309 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867140 5.949208 7.117099 6.727763 46 H 4.607560 5.584858 4.428644 5.976761 3.873332 47 H 2.679847 8.980374 7.719565 9.141887 8.228061 48 H 2.681615 8.062938 6.639381 8.306992 6.133090 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377414 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027530 6.749964 7.501743 9.376930 11.219748 46 H 5.571621 4.981959 4.346261 6.057615 9.511350 47 H 9.767197 8.559510 8.845130 10.815271 13.320744 48 H 7.890356 7.263279 6.407500 8.122910 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670420 0.000000 44 H 5.916973 4.170808 9.359745 0.000000 45 H 11.718428 9.246631 2.269484 10.116180 0.000000 46 H 8.533423 7.937061 4.799439 7.367546 4.300682 47 H 13.268789 11.107414 4.719931 11.245483 2.456074 48 H 10.577500 10.065131 6.354235 8.869394 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061435577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 439. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3161 2924. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000323 -0.000001074 -0.000000835 2 9 0.000000177 -0.000001111 -0.000000278 3 9 -0.000000012 -0.000000009 -0.000000110 4 8 -0.000000109 0.000000543 0.000000213 5 7 -0.000000137 -0.000000418 0.000000978 6 7 0.000000109 0.000000017 -0.000000542 7 7 -0.000000350 -0.000000027 0.000001529 8 7 -0.000000435 -0.000000502 0.000001970 9 7 -0.000000184 0.000001512 0.000000068 10 6 -0.000000045 -0.000000054 0.000000056 11 6 0.000000152 -0.000000208 -0.000000659 12 6 -0.000000069 -0.000000516 0.000000472 13 6 -0.000000008 -0.000000072 -0.000000028 14 6 0.000000164 0.000000358 -0.000001070 15 6 0.000000094 -0.000000376 -0.000000571 16 6 0.000000143 -0.000000563 -0.000000187 17 6 -0.000000044 0.000000483 0.000000143 18 6 0.000000195 -0.000000254 -0.000000464 19 6 0.000000088 -0.000000574 -0.000000190 20 6 -0.000000065 0.000000513 0.000000062 21 6 -0.000000055 -0.000001072 0.000001433 22 6 0.000000222 -0.000000858 -0.000000714 23 6 0.000000049 -0.000000020 -0.000000053 24 6 0.000000049 0.000000124 -0.000000434 25 6 -0.000000227 -0.000000161 0.000001792 26 6 0.000000092 -0.000000126 -0.000000476 27 6 -0.000000051 0.000000722 -0.000000197 28 6 0.000000048 0.000000228 -0.000000340 29 6 -0.000000141 0.000001089 -0.000000103 30 6 -0.000000055 0.000000854 -0.000000179 31 6 -0.000000082 0.000001230 -0.000000056 32 1 0.000000237 -0.000000608 -0.000000796 33 1 -0.000000061 -0.000000557 0.000000522 34 1 0.000000064 -0.000001035 0.000000324 35 1 0.000000096 0.000000752 -0.000000919 36 1 0.000000173 0.000000457 -0.000001091 37 1 0.000000278 0.000000235 -0.000001528 38 1 -0.000000169 0.000000499 0.000000627 39 1 -0.000000153 0.000000886 0.000000209 40 1 0.000000170 -0.000000985 -0.000000295 41 1 -0.000000138 0.000000931 0.000000154 42 1 -0.000000127 -0.000001340 0.000001308 43 1 0.000000269 -0.000001163 -0.000000794 44 1 -0.000000492 0.000000313 0.000002224 45 1 0.000000199 -0.000000591 -0.000000672 46 1 -0.000000076 0.000000923 -0.000000148 47 1 0.000000091 0.000000041 -0.000000433 48 1 -0.000000193 0.000001566 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000027 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -1.23D-11 DEPred=-7.54D-12 R= 1.63D+00 Trust test= 1.63D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 -1 0 Eigenvalues --- 0.00107 0.00243 0.00307 0.00479 0.00602 Eigenvalues --- 0.00708 0.00958 0.01227 0.01407 0.01458 Eigenvalues --- 0.01750 0.01832 0.01915 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02195 Eigenvalues --- 0.02203 0.02228 0.02234 0.02258 0.02385 Eigenvalues --- 0.02445 0.02576 0.02854 0.03020 0.03810 Eigenvalues --- 0.04741 0.04883 0.05193 0.05526 0.05602 Eigenvalues --- 0.05609 0.05821 0.05944 0.06424 0.07137 Eigenvalues --- 0.07927 0.08126 0.08264 0.09418 0.12343 Eigenvalues --- 0.14154 0.15151 0.15233 0.15973 0.15995 Eigenvalues --- 0.16001 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16015 0.16092 0.16120 0.16321 0.17317 Eigenvalues --- 0.18141 0.18714 0.19979 0.20781 0.21959 Eigenvalues --- 0.22379 0.22695 0.23001 0.23956 0.24051 Eigenvalues --- 0.24186 0.24419 0.24801 0.24960 0.25019 Eigenvalues --- 0.25221 0.25616 0.25766 0.26124 0.26491 Eigenvalues --- 0.27048 0.27537 0.28240 0.29136 0.30807 Eigenvalues --- 0.31667 0.31919 0.33159 0.34245 0.34432 Eigenvalues --- 0.34537 0.34663 0.34713 0.34846 0.35191 Eigenvalues --- 0.35261 0.35437 0.35485 0.35530 0.35562 Eigenvalues --- 0.35636 0.35712 0.35785 0.36002 0.36142 Eigenvalues --- 0.36181 0.40592 0.40974 0.41491 0.41936 Eigenvalues --- 0.42287 0.42999 0.43920 0.44390 0.45432 Eigenvalues --- 0.45647 0.46163 0.46606 0.46913 0.47141 Eigenvalues --- 0.47281 0.48041 0.49336 0.49349 0.50838 Eigenvalues --- 0.51505 0.53046 0.53558 0.54806 0.59513 Eigenvalues --- 0.62308 0.63693 1.25495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.02370879D-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= 1.07180918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.097027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798304 2.573603 2 9 0 -3.572330 -1.095906 1.759670 3 9 0 -7.055156 -1.116418 -1.391839 4 8 0 -0.881662 0.251768 -1.296560 5 7 0 -2.100868 2.061816 0.695097 6 7 0 1.546231 -1.029831 0.246300 7 7 0 -1.783328 2.763936 -0.428290 8 7 0 -3.431133 3.812776 0.715473 9 7 0 8.647343 1.037867 -1.643448 10 6 0 -1.568006 -0.225717 -0.156626 11 6 0 -0.895567 -1.586819 0.253548 12 6 0 -1.421194 0.808187 0.996142 13 6 0 -3.056805 -0.467987 -0.479438 14 6 0 -0.814543 -2.554459 -0.941462 15 6 0 0.474558 -1.415528 0.869733 16 6 0 -3.985491 -0.887742 0.477579 17 6 0 -3.549148 -0.280414 -1.777049 18 6 0 2.658456 -1.001094 1.070195 19 6 0 -5.327560 -1.112586 0.206100 20 6 0 -4.888643 -0.493089 -2.102015 21 6 0 -3.084936 2.704286 1.356074 22 6 0 2.416299 -1.385614 2.367692 23 6 0 -5.756775 -0.905733 -1.099525 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611861 3.799154 -0.368152 26 6 0 5.139258 -0.614038 1.258908 27 6 0 4.010806 -0.107265 -0.819304 28 6 0 6.345908 -0.201191 0.711860 29 6 0 5.213344 0.307454 -1.376600 30 6 0 6.392706 0.264625 -0.614119 31 6 0 7.636227 0.691116 -1.182601 32 1 0 -1.540982 -2.026093 1.019284 33 1 0 -0.359510 1.019340 1.139405 34 1 0 -1.841213 0.425661 1.925556 35 1 0 -0.158877 -2.148439 -1.712434 36 1 0 -1.805012 -2.721180 -1.371811 37 1 0 -0.415311 -3.518357 -0.614469 38 1 0 -1.052803 1.212439 -1.364469 39 1 0 -2.850136 0.033511 -2.542591 40 1 0 -6.007877 -1.435813 0.984253 41 1 0 -5.258271 -0.344641 -3.109986 42 1 0 -3.504677 2.338148 2.282325 43 1 0 3.104592 -1.445403 3.197571 44 1 0 -2.617174 4.566070 -1.130056 45 1 0 5.127258 -0.977157 2.280962 46 1 0 3.098133 -0.075128 -1.402088 47 1 0 7.255176 -0.238665 1.301727 48 1 0 5.246831 0.666028 -2.399652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674959 4.289110 6.324006 0.000000 5 N 5.155352 3.642763 6.245114 2.954563 0.000000 6 N 2.575860 5.338007 8.756418 3.149218 4.802191 7 N 6.021770 4.783939 6.616475 2.806757 1.362279 8 N 7.242194 5.020502 6.470801 4.819633 2.199063 9 N 9.388163 12.862917 15.851585 9.567666 11.047232 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743284 2.972530 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126606 6.419973 2.829400 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506994 17 C 6.304469 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269535 10.021436 4.438877 5.672151 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040740 3.852519 6.157228 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194643 5.923441 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645593 11.182515 5.224099 6.603769 25 C 7.163254 5.423258 6.704749 4.054562 2.099989 26 C 4.729097 8.739263 12.489299 6.597841 7.739348 27 C 4.998041 8.070469 11.126621 4.928785 6.659646 28 C 6.106560 10.013484 13.596018 7.515097 8.744685 29 C 6.318788 9.433646 12.350860 6.095785 7.801757 30 C 6.798240 10.333822 13.540943 7.306321 8.779793 31 C 8.226542 11.725279 14.803639 8.529974 10.010775 32 H 2.780860 2.353677 6.086636 3.314587 4.138789 33 H 3.351895 3.896307 7.469962 2.606863 2.077617 34 H 3.478414 2.310726 6.369327 3.366453 2.063602 35 H 4.396071 4.981465 6.980438 2.540938 5.224346 36 H 4.792161 3.946024 5.489962 3.113946 5.218879 37 H 3.806427 4.633743 7.103602 3.859608 5.974480 38 H 5.276012 4.629980 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893334 40 H 6.955275 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498990 42 H 5.943781 3.474258 6.167609 4.903224 2.136897 43 H 2.457794 6.838933 11.153089 6.242421 6.757202 44 H 8.098450 6.428126 7.214907 4.653271 3.141503 45 H 4.459626 8.716001 12.724782 7.100425 7.999758 46 H 4.926662 7.452099 10.206550 3.994592 5.999528 47 H 6.805867 10.871038 14.588055 8.555685 9.653796 48 H 7.141062 9.908681 12.471234 6.240741 8.094095 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960253 2.263519 0.000000 9 N 7.633631 10.642126 12.615634 0.000000 10 C 3.241515 3.009683 4.532243 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570180 2.446447 3.625767 10.411322 1.555437 13 C 4.693645 3.474145 4.460142 11.857893 1.542538 14 C 3.050987 5.430212 7.080512 10.145190 2.570352 15 C 1.298428 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359457 4.739069 12.953580 2.585483 17 C 5.533394 3.768997 4.793829 12.268257 2.560017 18 C 1.384441 6.012517 7.770603 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259846 3.879736 20 C 6.870973 4.801306 5.348182 13.630005 3.857804 21 C 6.051689 2.209456 1.326262 12.223767 3.629637 22 C 2.320325 6.532469 7.996596 7.796693 4.857184 23 C 7.427014 5.450257 5.564814 14.544830 4.347098 24 C 2.462242 6.700531 8.589664 5.409710 5.570160 25 C 6.402060 1.327313 1.358541 11.662795 4.163408 26 C 3.756075 7.885401 9.661449 4.843463 6.865997 27 C 2.839149 6.478323 8.550129 4.846444 5.619281 28 C 4.892882 8.727909 10.568939 3.518430 7.961464 29 C 4.227275 7.475762 9.559866 3.520947 6.910811 30 C 5.089623 8.551528 10.529245 2.596307 7.988910 31 C 6.487794 9.674378 11.654781 1.164033 9.306510 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426984 2.165716 34 H 4.051312 3.318353 3.932518 11.096053 2.198731 35 H 2.827599 5.330975 7.220698 9.365192 2.846585 36 H 4.087759 5.565716 7.049370 11.111074 2.785710 37 H 3.283494 6.432211 8.038000 10.195572 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313817 3.614355 5.023483 11.576235 2.721008 40 H 7.600918 6.122090 5.853165 15.093025 4.741138 41 H 7.618096 5.378659 5.937734 14.050914 4.728058 42 H 6.403152 3.239100 2.152896 12.836434 4.033929 43 H 3.363211 7.399808 8.747855 7.766864 5.879749 44 H 7.109318 2.106054 2.153128 11.815293 5.000955 45 H 4.119026 8.312161 9.931780 5.643786 7.164709 46 H 2.457039 5.730377 7.888674 5.664870 4.831843 47 H 5.859345 9.680037 11.443560 3.498817 8.942902 48 H 4.855042 7.596751 9.742334 3.503369 7.229687 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924853 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853120 4.508257 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463466 5.945568 4.303653 2.231895 19 C 4.457546 4.424165 2.458007 4.874753 5.847800 20 C 4.763357 4.828571 2.447246 4.711095 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111419 2.804633 5.212383 6.554951 24 C 4.958615 5.569070 7.078228 5.360962 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717983 8.379655 6.637364 4.749028 27 C 5.235703 5.800044 7.084967 5.411808 4.131519 28 C 7.387082 7.837572 9.481634 7.716437 5.997690 29 C 6.600337 7.063832 8.354734 6.686951 5.520034 30 C 7.569651 7.996589 9.478825 7.745891 6.328445 31 C 8.946677 9.316518 10.778632 9.055795 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423142 2.761003 3.798055 3.772360 39 H 3.776798 3.894179 2.133264 3.661262 4.979685 40 H 5.166474 5.106206 3.433351 5.650705 6.483479 41 H 5.647083 5.736938 3.432412 5.415949 7.060474 42 H 5.131155 2.887204 3.962614 6.447264 5.649762 43 H 4.968757 5.514317 7.241447 5.806997 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907998 8.652049 6.940957 4.881737 46 H 4.579954 5.191923 6.236095 4.654921 3.720348 47 H 8.327713 8.744637 10.467191 8.689945 6.895535 48 H 7.060017 7.484262 8.597882 7.016987 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805971 4.352056 6.840916 4.573873 5.043307 22 C 6.693528 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943455 7.846106 1.474391 9.299761 9.217414 25 C 4.956723 4.416602 7.272377 5.641806 5.158814 26 C 9.162228 9.209600 2.517896 10.531440 10.576825 27 C 8.138293 7.622346 2.489575 9.448132 8.999689 28 C 10.356835 10.203582 3.790191 11.719910 11.585259 29 C 9.459653 8.791315 3.771811 10.753237 10.159588 30 C 10.498892 10.024468 4.287608 11.829375 11.404245 31 C 11.845392 11.243214 5.719866 13.162128 12.614279 32 H 2.750438 3.860001 4.323020 3.979188 4.826949 33 H 4.150026 4.513187 3.632502 5.486136 5.771246 34 H 2.901653 4.138220 4.797322 4.180592 5.133445 35 H 4.585683 3.871386 4.122717 5.609729 5.026196 36 H 3.396502 3.027138 5.370721 4.181594 3.873805 37 H 4.567153 4.653687 4.315409 5.530937 5.601405 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727553 4.830875 7.113650 4.420540 5.399416 43 H 7.614369 8.389058 2.218597 8.953260 9.637651 44 H 5.848149 4.977508 7.979142 6.432623 5.630219 45 H 9.289907 9.603797 2.749820 10.659578 10.943631 46 H 7.373684 6.661012 2.676362 8.640306 8.028273 47 H 11.289513 11.234501 4.665269 12.660544 12.614377 48 H 9.794305 8.868632 4.638838 11.034997 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808640 2.546142 9.845982 0.000000 25 C 2.096542 7.723280 5.706255 7.934616 0.000000 26 C 8.868940 3.039611 11.152167 1.406588 9.066611 27 C 7.936413 3.785970 9.804168 1.406209 7.702166 28 C 9.889269 4.425659 12.257750 2.431607 9.869692 29 C 9.059457 4.970881 11.040476 2.431449 8.628022 30 C 9.982951 5.237012 12.215370 2.813405 9.676550 31 C 11.200048 6.645678 13.488119 4.245679 10.739951 32 H 4.987355 4.229479 4.849481 5.704779 6.083195 33 H 3.211532 3.872675 6.152169 4.639160 3.882418 34 H 2.657685 4.647861 5.123998 6.047191 4.151559 35 H 6.444107 4.884759 5.766840 4.929721 6.572525 36 H 6.206066 5.795438 4.357341 6.425137 6.646284 37 H 7.052038 4.632483 5.965930 5.385461 7.644048 38 H 3.708979 5.719579 5.165675 5.633065 3.180315 39 H 4.731571 7.338947 3.378339 7.478491 4.354885 40 H 5.081561 8.537165 2.164755 10.008285 6.384888 41 H 5.827953 9.486180 2.145993 9.897097 5.629580 42 H 1.080824 6.995116 5.199193 8.199062 3.155421 43 H 7.676021 1.079824 9.863068 2.953293 8.538009 44 H 3.141001 8.543573 6.308618 8.499109 1.081058 45 H 9.047020 2.742928 11.397147 2.166785 9.472323 46 H 7.318671 4.048891 8.898924 2.148982 6.977328 47 H 10.750899 5.085911 13.248466 3.414307 10.791242 48 H 9.363670 5.911743 11.191073 3.414182 8.700719 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737478 4.919902 6.828991 6.155791 7.016899 34 H 7.088890 6.485706 8.300298 7.790056 8.618196 35 H 6.265261 4.727613 7.209799 5.916498 7.067703 36 H 7.719042 6.400121 8.782342 7.643950 8.757381 37 H 6.542006 5.591781 7.647014 6.848316 7.788457 38 H 6.968482 5.261080 7.813477 6.331172 7.543009 39 H 8.871366 7.075455 9.757754 8.151950 9.444710 40 H 11.180759 10.266054 12.418313 11.598638 12.618271 41 H 11.281330 9.550883 12.218186 10.634123 11.930877 42 H 9.191322 8.490149 10.293135 9.670333 10.518892 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628235 8.115833 10.317765 8.917040 9.997328 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268787 0.000000 34 H 9.977624 2.631077 1.779306 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504036 4.731509 4.558130 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774249 38 H 8.706555 4.050764 2.605250 3.473452 3.495095 39 H 10.594614 4.317732 4.553259 4.597395 3.562716 40 H 13.977864 4.505864 6.160836 4.659639 6.480028 41 H 13.078826 5.804859 6.626887 6.134031 5.586650 42 H 11.782961 4.949542 3.596887 2.559688 6.876187 43 H 6.654798 5.163671 4.723453 5.438740 5.937394 44 H 10.961308 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949267 7.117148 6.727729 46 H 4.607560 5.584863 4.428582 5.976716 3.873377 47 H 2.679847 8.980371 7.719609 9.141924 8.228036 48 H 2.681615 8.062942 6.639338 8.306958 6.133120 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986711 6.178163 6.089540 4.956700 0.000000 41 H 4.538082 6.305104 4.812202 2.502809 4.302947 42 H 6.468259 7.227327 4.536299 5.386983 4.711028 43 H 6.827230 5.587353 6.720139 8.402109 9.377418 44 H 7.336353 8.394760 3.707971 4.753274 7.210393 45 H 8.027499 6.749910 7.501776 9.376936 11.219762 46 H 5.571655 4.982014 4.346207 6.057594 9.511336 47 H 9.767174 8.559471 8.845158 10.815275 13.320756 48 H 7.890381 7.263319 6.407461 8.122892 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670422 0.000000 44 H 5.916976 4.170808 9.359742 0.000000 45 H 11.718430 9.246704 2.269494 10.116256 0.000000 46 H 8.533407 7.936995 4.799433 7.367459 4.300682 47 H 13.268790 11.107474 4.719934 11.245548 2.456075 48 H 10.577485 10.065077 6.354229 8.869317 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063139808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2052 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 4.35D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000001104 -0.000000805 2 9 0.000000149 -0.000001113 -0.000000260 3 9 -0.000000065 -0.000000012 -0.000000131 4 8 -0.000000120 0.000000431 0.000000148 5 7 -0.000000388 -0.000000412 0.000001164 6 7 -0.000000033 -0.000000076 -0.000000371 7 7 -0.000000134 0.000000126 0.000001252 8 7 -0.000000317 -0.000000760 0.000001963 9 7 -0.000000275 0.000001483 0.000000106 10 6 0.000000011 -0.000000163 0.000000102 11 6 0.000000139 -0.000000152 -0.000000622 12 6 0.000000019 -0.000000673 0.000000379 13 6 0.000000005 -0.000000041 -0.000000118 14 6 0.000000190 0.000000316 -0.000001101 15 6 0.000000297 -0.000000276 -0.000000751 16 6 0.000000158 -0.000000574 -0.000000075 17 6 -0.000000074 0.000000508 0.000000107 18 6 0.000000134 -0.000000154 -0.000000567 19 6 -0.000000017 -0.000000577 -0.000000247 20 6 -0.000000117 0.000000502 0.000000065 21 6 -0.000000104 -0.000000797 0.000001422 22 6 0.000000230 -0.000000926 -0.000000679 23 6 0.000000183 -0.000000002 -0.000000004 24 6 0.000000110 0.000000117 -0.000000391 25 6 -0.000000392 -0.000000135 0.000001978 26 6 0.000000169 -0.000000080 -0.000000550 27 6 -0.000000061 0.000000731 -0.000000263 28 6 -0.000000071 0.000000242 -0.000000403 29 6 -0.000000020 0.000001056 -0.000000014 30 6 -0.000000060 0.000000856 -0.000000178 31 6 -0.000000055 0.000001236 -0.000000069 32 1 0.000000266 -0.000000611 -0.000000770 33 1 -0.000000023 -0.000000519 0.000000533 34 1 0.000000008 -0.000001041 0.000000341 35 1 0.000000081 0.000000761 -0.000000898 36 1 0.000000164 0.000000446 -0.000001105 37 1 0.000000266 0.000000228 -0.000001535 38 1 -0.000000177 0.000000587 0.000000649 39 1 -0.000000113 0.000000897 0.000000209 40 1 0.000000198 -0.000000986 -0.000000284 41 1 -0.000000139 0.000000932 0.000000162 42 1 -0.000000108 -0.000001300 0.000001262 43 1 0.000000333 -0.000001176 -0.000000755 44 1 -0.000000481 0.000000265 0.000002250 45 1 0.000000189 -0.000000569 -0.000000622 46 1 -0.000000075 0.000000899 -0.000000156 47 1 0.000000083 0.000000063 -0.000000422 48 1 -0.000000201 0.000001547 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000035 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= -3.23D-11 DEPred=-9.10D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00242 0.00321 0.00483 0.00591 Eigenvalues --- 0.00715 0.00957 0.01223 0.01407 0.01459 Eigenvalues --- 0.01750 0.01829 0.01914 0.02000 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02196 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02380 Eigenvalues --- 0.02445 0.02579 0.02854 0.03016 0.03811 Eigenvalues --- 0.04752 0.04885 0.05194 0.05526 0.05601 Eigenvalues --- 0.05612 0.05819 0.05943 0.06428 0.07124 Eigenvalues --- 0.07934 0.08129 0.08260 0.09412 0.12347 Eigenvalues --- 0.14120 0.15118 0.15238 0.15972 0.15994 Eigenvalues --- 0.16002 0.16005 0.16008 0.16010 0.16012 Eigenvalues --- 0.16015 0.16090 0.16122 0.16315 0.17311 Eigenvalues --- 0.18161 0.18707 0.19889 0.20693 0.21958 Eigenvalues --- 0.22376 0.22680 0.23005 0.23938 0.24060 Eigenvalues --- 0.24172 0.24423 0.24785 0.24944 0.25017 Eigenvalues --- 0.25224 0.25602 0.25767 0.26129 0.26512 Eigenvalues --- 0.27074 0.27547 0.28231 0.29153 0.30792 Eigenvalues --- 0.31653 0.31932 0.33053 0.34242 0.34431 Eigenvalues --- 0.34538 0.34661 0.34714 0.34841 0.35190 Eigenvalues --- 0.35260 0.35438 0.35481 0.35529 0.35560 Eigenvalues --- 0.35638 0.35722 0.35784 0.35996 0.36114 Eigenvalues --- 0.36175 0.40571 0.40971 0.41483 0.41933 Eigenvalues --- 0.42361 0.42993 0.43929 0.44340 0.45442 Eigenvalues --- 0.45656 0.46174 0.46629 0.46905 0.47135 Eigenvalues --- 0.47288 0.48050 0.49276 0.49451 0.50903 Eigenvalues --- 0.51504 0.53110 0.53543 0.54820 0.59484 Eigenvalues --- 0.62423 0.63638 1.25504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.38509368D-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= 1.00039918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.005248D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798328 2.573589 2 9 0 -3.572327 -1.095916 1.759667 3 9 0 -7.055162 -1.116402 -1.391831 4 8 0 -0.881665 0.251771 -1.296564 5 7 0 -2.100864 2.061812 0.695106 6 7 0 1.546230 -1.029833 0.246293 7 7 0 -1.783325 2.763937 -0.428279 8 7 0 -3.431125 3.812774 0.715494 9 7 0 8.647345 1.037867 -1.643444 10 6 0 -1.568006 -0.225719 -0.156630 11 6 0 -0.895568 -1.586823 0.253536 12 6 0 -1.421190 0.808180 0.996142 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554456 -0.941479 15 6 0 0.474557 -1.415537 0.869722 16 6 0 -3.985490 -0.887743 0.477578 17 6 0 -3.549154 -0.280403 -1.777047 18 6 0 2.658455 -1.001099 1.070190 19 6 0 -5.327561 -1.112583 0.206102 20 6 0 -4.888650 -0.493073 -2.102010 21 6 0 -3.084928 2.704281 1.356089 22 6 0 2.416298 -1.385632 2.367683 23 6 0 -5.756779 -0.905721 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368133 26 6 0 5.139243 -0.613970 1.258932 27 6 0 4.010818 -0.107328 -0.819327 28 6 0 6.345894 -0.201123 0.711885 29 6 0 5.213357 0.307390 -1.376622 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691117 -1.182598 32 1 0 -1.540982 -2.026101 1.019270 33 1 0 -0.359506 1.019331 1.139404 34 1 0 -1.841208 0.425650 1.925555 35 1 0 -0.158878 -2.148433 -1.712449 36 1 0 -1.805014 -2.721174 -1.371830 37 1 0 -0.415314 -3.518357 -0.614492 38 1 0 -1.052804 1.212443 -1.364467 39 1 0 -2.850143 0.033526 -2.542589 40 1 0 -6.007876 -1.435813 0.984255 41 1 0 -5.258281 -0.344618 -3.109979 42 1 0 -3.504667 2.338138 2.282339 43 1 0 3.104591 -1.445434 3.197561 44 1 0 -2.617170 4.566076 -1.130033 45 1 0 5.127233 -0.977030 2.281006 46 1 0 3.098155 -0.075241 -1.402129 47 1 0 7.255151 -0.238544 1.301771 48 1 0 5.246854 0.665913 -2.399691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149221 4.802186 7 N 6.021774 4.783941 6.616474 2.806758 1.362279 8 N 7.242196 5.020504 6.470799 4.819634 2.199063 9 N 9.388164 12.862914 15.851590 9.567670 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269530 10.021437 4.438881 5.672145 19 C 6.561745 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040741 3.852522 6.157226 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194647 5.923439 23 C 7.528234 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645589 11.182517 5.224102 6.603762 25 C 7.163257 5.423260 6.704747 4.054564 2.099989 26 C 4.729097 8.739248 12.489296 6.597833 7.739306 27 C 4.998043 8.070477 11.126631 4.928803 6.659679 28 C 6.106560 10.013471 13.596016 7.515091 8.744648 29 C 6.318790 9.433653 12.350870 6.095802 7.801787 30 C 6.798242 10.333819 13.540947 7.306325 8.779788 31 C 8.226543 11.725277 14.803643 8.529978 10.010771 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351899 3.896308 7.469961 2.606864 2.077617 34 H 3.478414 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980446 2.540937 5.224347 36 H 4.792159 3.946027 5.489969 3.113942 5.218880 37 H 3.806424 4.633744 7.103607 3.859608 5.974480 38 H 5.276016 4.629981 6.438367 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943781 3.474261 6.167608 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242427 6.757205 44 H 8.098454 6.428128 7.214905 4.653272 3.141503 45 H 4.459626 8.715977 12.724775 7.100409 7.999688 46 H 4.926664 7.452118 10.206565 3.994628 5.999599 47 H 6.805867 10.871018 14.588050 8.555672 9.653740 48 H 7.141063 9.908696 12.471248 6.240765 8.094150 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642125 12.615630 0.000000 10 C 3.241514 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359458 4.739070 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268263 2.560017 18 C 1.384441 6.012513 7.770596 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259848 3.879736 20 C 6.870977 4.801305 5.348180 13.630011 3.857804 21 C 6.051684 2.209457 1.326262 12.223762 3.629638 22 C 2.320325 6.532470 7.996593 7.796695 4.857184 23 C 7.427016 5.450257 5.564813 14.544834 4.347098 24 C 2.462242 6.700526 8.589655 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662793 4.163409 26 C 3.756078 7.885359 9.661397 4.843462 6.865985 27 C 2.839147 6.478362 8.550169 4.846444 5.619294 28 C 4.892883 8.727872 10.568892 3.518430 7.961454 29 C 4.227273 7.475797 9.559902 3.520947 6.910823 30 C 5.089623 8.551525 10.529239 2.596307 7.988910 31 C 6.487794 9.674377 11.654776 1.164033 9.306510 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426980 2.165717 34 H 4.051307 3.318353 3.932517 11.096049 2.198730 35 H 2.827602 5.330976 7.220700 9.365193 2.846585 36 H 4.087762 5.565717 7.049371 11.111074 2.785710 37 H 3.283498 6.432212 8.038001 10.195573 3.518495 38 H 3.791745 1.953777 4.091989 9.705730 1.947463 39 H 5.313821 3.614354 5.023481 11.576242 2.721008 40 H 7.600917 6.122090 5.853166 15.093025 4.741138 41 H 7.618101 5.378657 5.937731 14.050923 4.728058 42 H 6.403145 3.239100 2.152896 12.836427 4.033930 43 H 3.363211 7.399813 8.747856 7.766868 5.879751 44 H 7.109316 2.106054 2.153127 11.815293 5.000956 45 H 4.119032 8.312091 9.931693 5.643785 7.164689 46 H 2.457034 5.730459 7.888757 5.664870 4.831871 47 H 5.859347 9.679980 11.443487 3.498817 8.942886 48 H 4.855039 7.596815 9.742404 3.503369 7.229706 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628201 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569064 7.078229 5.360966 3.596195 25 C 5.686904 3.496408 4.291719 6.627778 6.184760 26 C 6.194853 6.717950 8.379647 6.637385 4.749030 27 C 5.235701 5.800069 7.084979 5.411791 4.131517 28 C 7.387084 7.837543 9.481627 7.716454 5.997692 29 C 6.600335 7.063853 8.354745 6.686936 5.520033 30 C 7.569652 7.996585 9.478827 7.745893 6.328445 31 C 8.946677 9.316514 10.778634 9.055796 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650709 6.483477 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962616 6.447267 5.649760 43 H 4.968756 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384090 6.907944 8.652033 6.940994 4.881741 46 H 4.579949 5.191976 6.236118 4.654882 3.720345 47 H 8.327717 8.744594 10.467179 8.689972 6.895537 48 H 7.060013 7.484299 8.597900 7.016959 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352055 6.840908 4.573873 5.043306 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299760 9.217418 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162217 9.209597 2.517896 10.531432 10.576823 27 C 8.138302 7.622359 2.489576 9.448141 8.999700 28 C 10.356826 10.203579 3.790191 11.719903 11.585258 29 C 9.459661 8.791327 3.771811 10.753246 10.159600 30 C 10.498892 10.024472 4.287609 11.829376 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632495 5.486136 5.771246 34 H 2.901652 4.138218 4.797315 4.180591 5.133443 35 H 4.585687 3.871393 4.122720 5.609734 5.026203 36 H 3.396507 3.027142 5.370724 4.181600 3.873811 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113641 4.420541 5.399415 43 H 7.614366 8.389060 2.218598 8.953257 9.637652 44 H 5.848150 4.977507 7.979138 6.432623 5.630217 45 H 9.289889 9.603789 2.749821 10.659564 10.943626 46 H 7.373703 6.661034 2.676362 8.640323 8.028292 47 H 11.289498 11.234495 4.665269 12.660532 12.614373 48 H 9.794320 8.868650 4.638838 11.035011 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706254 7.934610 0.000000 26 C 8.868890 3.039610 11.152162 1.406588 9.066563 27 C 7.936447 3.785973 9.804178 1.406209 7.702208 28 C 9.889225 4.425659 12.257747 2.431607 9.869648 29 C 9.059488 4.970884 11.040486 2.431450 8.628061 30 C 9.982945 5.237014 12.215373 2.813406 9.676547 31 C 11.200043 6.645680 13.488123 4.245679 10.739949 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639151 3.882418 34 H 2.657685 4.647857 5.123995 6.047184 4.151559 35 H 6.444108 4.884760 5.766847 4.929725 6.572526 36 H 6.206068 5.795438 4.357347 6.425140 6.646285 37 H 7.052039 4.632484 5.965934 5.385467 7.644049 38 H 3.708980 5.719581 5.165675 5.633065 3.180316 39 H 4.731569 7.338950 3.378339 7.478496 4.354883 40 H 5.081561 8.537160 2.164755 10.008283 6.384889 41 H 5.827951 9.486182 2.145993 9.897103 5.629578 42 H 1.080824 6.995111 5.199193 8.199051 3.155421 43 H 7.676021 1.079824 9.863066 2.953294 8.538013 44 H 3.141000 8.543574 6.308616 8.499104 1.081058 45 H 9.046939 2.742925 11.397138 2.166785 9.472243 46 H 7.318745 4.048894 8.898940 2.148982 6.977415 47 H 10.750832 5.085910 13.248459 3.414307 10.791174 48 H 9.363729 5.911747 11.191087 3.414182 8.700791 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737438 4.919931 6.828958 6.155814 7.016893 34 H 7.088857 6.485726 8.300269 7.790073 8.618191 35 H 6.265283 4.727594 7.209818 5.916482 7.067705 36 H 7.719062 6.400105 8.782358 7.643936 8.757383 37 H 6.542040 5.591755 7.647042 6.848293 7.788460 38 H 6.968461 5.261107 7.813459 6.331196 7.543011 39 H 8.871364 7.075469 9.757754 8.151964 9.444717 40 H 11.180749 10.266062 12.418305 11.598646 12.618271 41 H 11.281332 9.550895 12.218188 10.634136 11.930885 42 H 9.191272 8.490180 10.293091 9.670360 10.518883 43 H 2.930772 4.329799 4.270005 5.333145 5.316474 44 H 9.628187 8.115878 10.317721 8.917083 9.997326 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267089 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774250 38 H 8.706557 4.050764 2.605250 3.473452 3.495094 39 H 10.594620 4.317732 4.553258 4.597393 3.562722 40 H 13.977864 4.505864 6.160836 4.659637 6.480033 41 H 13.078835 5.804860 6.626886 6.134028 5.586658 42 H 11.782954 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163668 4.723457 5.438739 5.937393 44 H 10.961307 7.016729 4.777739 5.204024 7.174054 45 H 4.590678 6.867140 5.949202 7.117093 6.727766 46 H 4.607560 5.584857 4.428645 5.976762 3.873330 47 H 2.679847 8.980374 7.719560 9.141882 8.228063 48 H 2.681615 8.062937 6.639380 8.306991 6.133089 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986717 6.178166 6.089540 4.956700 0.000000 41 H 4.538087 6.305110 4.812202 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386982 4.711029 43 H 6.827229 5.587350 6.720145 8.402113 9.377413 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027533 6.749969 7.501741 9.376930 11.219746 46 H 5.571620 4.981956 4.346264 6.057617 9.511351 47 H 9.767199 8.559514 8.845129 10.815271 13.320742 48 H 7.890355 7.263277 6.407502 8.122912 11.938899 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916973 4.170808 9.359748 0.000000 45 H 11.718428 9.246622 2.269483 10.116174 0.000000 46 H 8.533425 7.937063 4.799440 7.367551 4.300682 47 H 13.268789 11.107407 4.719931 11.245478 2.456074 48 H 10.577502 10.065131 6.354235 8.869396 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061625955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3161. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2287 2061. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000001079 -0.000000796 2 9 0.000000198 -0.000001125 -0.000000240 3 9 0.000000014 -0.000000008 -0.000000106 4 8 -0.000000096 0.000000554 0.000000211 5 7 -0.000000021 -0.000000533 0.000001027 6 7 0.000000159 0.000000050 -0.000000509 7 7 -0.000000408 -0.000000041 0.000001466 8 7 -0.000000339 -0.000000510 0.000001854 9 7 -0.000000142 0.000001533 0.000000052 10 6 -0.000000004 -0.000000037 0.000000048 11 6 0.000000163 -0.000000219 -0.000000653 12 6 -0.000000029 -0.000000527 0.000000490 13 6 0.000000011 -0.000000081 0.000000046 14 6 0.000000138 0.000000382 -0.000001037 15 6 0.000000050 -0.000000364 -0.000000614 16 6 0.000000113 -0.000000559 -0.000000233 17 6 -0.000000087 0.000000478 0.000000077 18 6 0.000000251 -0.000000283 -0.000000434 19 6 0.000000051 -0.000000573 -0.000000234 20 6 -0.000000065 0.000000511 0.000000066 21 6 -0.000000147 -0.000000990 0.000001398 22 6 0.000000212 -0.000000818 -0.000000797 23 6 0.000000036 -0.000000024 -0.000000019 24 6 -0.000000016 0.000000110 -0.000000488 25 6 -0.000000302 -0.000000050 0.000001883 26 6 0.000000073 -0.000000121 -0.000000510 27 6 -0.000000017 0.000000724 -0.000000130 28 6 0.000000092 0.000000239 -0.000000398 29 6 -0.000000163 0.000001098 -0.000000082 30 6 -0.000000072 0.000000837 -0.000000145 31 6 -0.000000147 0.000001203 -0.000000031 32 1 0.000000215 -0.000000614 -0.000000796 33 1 -0.000000075 -0.000000553 0.000000515 34 1 0.000000061 -0.000001035 0.000000331 35 1 0.000000112 0.000000760 -0.000000939 36 1 0.000000157 0.000000456 -0.000001104 37 1 0.000000286 0.000000225 -0.000001526 38 1 -0.000000162 0.000000485 0.000000649 39 1 -0.000000154 0.000000883 0.000000203 40 1 0.000000179 -0.000000982 -0.000000295 41 1 -0.000000131 0.000000931 0.000000161 42 1 -0.000000134 -0.000001373 0.000001333 43 1 0.000000266 -0.000001160 -0.000000793 44 1 -0.000000486 0.000000276 0.000002250 45 1 0.000000199 -0.000000604 -0.000000650 46 1 -0.000000064 0.000000922 -0.000000149 47 1 0.000000079 0.000000046 -0.000000440 48 1 -0.000000184 0.000001558 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000033 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -8.19D-12 DEPred=-1.01D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00105 0.00243 0.00309 0.00481 0.00606 Eigenvalues --- 0.00710 0.00958 0.01223 0.01410 0.01458 Eigenvalues --- 0.01750 0.01832 0.01916 0.02000 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02196 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02384 Eigenvalues --- 0.02445 0.02579 0.02854 0.03030 0.03811 Eigenvalues --- 0.04743 0.04882 0.05192 0.05526 0.05603 Eigenvalues --- 0.05609 0.05823 0.05949 0.06427 0.07136 Eigenvalues --- 0.07925 0.08126 0.08253 0.09418 0.12338 Eigenvalues --- 0.14137 0.15135 0.15250 0.15973 0.15995 Eigenvalues --- 0.16002 0.16005 0.16008 0.16009 0.16012 Eigenvalues --- 0.16015 0.16092 0.16122 0.16322 0.17311 Eigenvalues --- 0.18146 0.18706 0.20030 0.20804 0.21959 Eigenvalues --- 0.22377 0.22690 0.22990 0.23964 0.24043 Eigenvalues --- 0.24190 0.24421 0.24812 0.24961 0.25023 Eigenvalues --- 0.25222 0.25605 0.25767 0.26129 0.26490 Eigenvalues --- 0.27055 0.27548 0.28231 0.29130 0.30804 Eigenvalues --- 0.31658 0.31930 0.33158 0.34254 0.34433 Eigenvalues --- 0.34537 0.34666 0.34716 0.34843 0.35194 Eigenvalues --- 0.35269 0.35438 0.35486 0.35530 0.35565 Eigenvalues --- 0.35637 0.35715 0.35786 0.36007 0.36144 Eigenvalues --- 0.36175 0.40561 0.40975 0.41491 0.41930 Eigenvalues --- 0.42333 0.42996 0.43983 0.44358 0.45423 Eigenvalues --- 0.45654 0.46166 0.46599 0.46948 0.47145 Eigenvalues --- 0.47282 0.48031 0.49372 0.49408 0.50832 Eigenvalues --- 0.51501 0.53070 0.53560 0.54814 0.59494 Eigenvalues --- 0.62246 0.63690 1.25466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.72583816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44353 0.55647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 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3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 -0.00000 0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00001 0.00000 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00001 -0.00000 0.00001 -3.13129 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 0.00000 -0.00000 -0.00311 D108 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13323 -0.00000 -0.00000 0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.116726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798316 2.573596 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055160 -1.116410 -1.391834 4 8 0 -0.881664 0.251768 -1.296563 5 7 0 -2.100866 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783326 2.763936 -0.428286 8 7 0 -3.431128 3.812776 0.715480 9 7 0 8.647344 1.037869 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253542 12 6 0 -1.421192 0.808183 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554458 -0.941470 15 6 0 0.474558 -1.415532 0.869728 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549152 -0.280409 -1.777048 18 6 0 2.658456 -1.001097 1.070193 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888647 -0.493081 -2.102011 21 6 0 -3.084932 2.704284 1.356079 22 6 0 2.416299 -1.385623 2.367688 23 6 0 -5.756778 -0.905728 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611857 3.799154 -0.368145 26 6 0 5.139251 -0.614008 1.258919 27 6 0 4.010811 -0.107292 -0.819313 28 6 0 6.345902 -0.201161 0.711871 29 6 0 5.213349 0.307428 -1.376609 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026097 1.019278 33 1 0 -0.359508 1.019336 1.139404 34 1 0 -1.841211 0.425656 1.925555 35 1 0 -0.158877 -2.148437 -1.712441 36 1 0 -1.805013 -2.721178 -1.371820 37 1 0 -0.415312 -3.518358 -0.614480 38 1 0 -1.052803 1.212440 -1.364469 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258277 -0.344630 -3.109982 42 1 0 -3.504672 2.338145 2.282330 43 1 0 3.104592 -1.445419 3.197566 44 1 0 -2.617170 4.566073 -1.130048 45 1 0 5.127247 -0.977102 2.280981 46 1 0 3.098142 -0.075176 -1.402106 47 1 0 7.255165 -0.238612 1.301747 48 1 0 5.246841 0.665979 -2.399668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242196 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700683 18 C 2.554217 6.269533 10.021437 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597838 7.739329 27 C 4.998042 8.070472 11.126626 4.928793 6.659659 28 C 6.106560 10.013478 13.596018 7.515095 8.744668 29 C 6.318789 9.433649 12.350865 6.095793 7.801769 30 C 6.798241 10.333820 13.540946 7.306323 8.779789 31 C 8.226542 11.725278 14.803641 8.529976 10.010772 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478415 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946026 5.489966 3.113944 5.218880 37 H 3.806425 4.633743 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242425 6.757204 44 H 8.098452 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715990 12.724779 7.100419 7.999728 46 H 4.926663 7.452107 10.206558 3.994607 5.999557 47 H 6.805867 10.871028 14.588053 8.555680 9.653771 48 H 7.141062 9.908687 12.471241 6.240751 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532469 7.996596 7.796694 4.857184 23 C 7.427015 5.450258 5.564814 14.544832 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662791 4.163408 26 C 3.756076 7.885381 9.661426 4.843463 6.865992 27 C 2.839148 6.478338 8.550145 4.846444 5.619286 28 C 4.892882 8.727892 10.568917 3.518430 7.961459 29 C 4.227274 7.475775 9.559879 3.520946 6.910816 30 C 5.089623 8.551525 10.529241 2.596307 7.988910 31 C 6.487794 9.674375 11.654776 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937442 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049371 11.111074 2.785710 37 H 3.283497 6.432211 8.038001 10.195573 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836429 4.033929 43 H 3.363211 7.399811 8.747856 7.766866 5.879750 44 H 7.109316 2.106054 2.153127 11.815290 5.000955 45 H 4.119029 8.312130 9.931742 5.643786 7.164700 46 H 2.457037 5.730411 7.888708 5.664870 4.831855 47 H 5.859346 9.680011 11.443527 3.498818 8.942895 48 H 4.855041 7.596776 9.742362 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717968 8.379652 6.637374 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837559 9.481631 7.716445 5.997691 29 C 6.600336 7.063840 8.354739 6.686945 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907974 8.652042 6.940974 4.881739 46 H 4.579952 5.191945 6.236105 4.654905 3.720347 47 H 8.327715 8.744618 10.467186 8.689957 6.895536 48 H 7.060015 7.484277 8.597890 7.016975 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158813 26 C 9.162223 9.209599 2.517896 10.531437 10.576825 27 C 8.138297 7.622353 2.489575 9.448137 8.999694 28 C 10.356831 10.203581 3.790191 11.719907 11.585259 29 C 9.459657 8.791321 3.771811 10.753241 10.159594 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845393 11.243217 5.719866 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632499 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122719 5.609732 5.026200 36 H 3.396505 3.027141 5.370722 4.181598 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113646 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630218 45 H 9.289899 9.603794 2.749820 10.659572 10.943629 46 H 7.373692 6.661022 2.676362 8.640314 8.028282 47 H 11.289506 11.234499 4.665269 12.660539 12.614376 48 H 9.794312 8.868641 4.638838 11.035003 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808635 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934612 0.000000 26 C 8.868917 3.039610 11.152165 1.406588 9.066588 27 C 7.936426 3.785971 9.804173 1.406209 7.702182 28 C 9.889249 4.425659 12.257749 2.431607 9.869671 29 C 9.059469 4.970883 11.040481 2.431449 8.628036 30 C 9.982947 5.237013 12.215372 2.813405 9.676546 31 C 11.200044 6.645679 13.488121 4.245679 10.739947 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639156 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385464 7.644049 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995115 5.199192 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543573 6.308618 8.499105 1.081058 45 H 9.046984 2.742927 11.397143 2.166785 9.472287 46 H 7.318702 4.048892 8.898932 2.148982 6.977364 47 H 10.750869 5.085911 13.248463 3.414307 10.791210 48 H 9.363694 5.911745 11.191080 3.414182 8.700747 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537015 8.417767 33 H 5.737460 4.919914 6.828976 6.155800 7.016896 34 H 7.088876 6.485715 8.300286 7.790063 8.618193 35 H 6.265271 4.727605 7.209807 5.916492 7.067704 36 H 7.719051 6.400115 8.782349 7.643944 8.757382 37 H 6.542022 5.591771 7.647027 6.848307 7.788459 38 H 6.968472 5.261090 7.813468 6.331181 7.543009 39 H 8.871366 7.075462 9.757755 8.151957 9.444714 40 H 11.180754 10.266057 12.418309 11.598641 12.618271 41 H 11.281332 9.550889 12.218188 10.634130 11.930882 42 H 9.191300 8.490161 10.293115 9.670343 10.518887 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628212 8.115850 10.317744 8.917056 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553259 4.597394 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782957 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723456 5.438741 5.937393 44 H 10.961305 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949239 7.117124 6.727745 46 H 4.607560 5.584861 4.428609 5.976736 3.873357 47 H 2.679847 8.980372 7.719587 9.141906 8.228048 48 H 2.681615 8.062940 6.639355 8.306972 6.133107 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386981 4.711029 43 H 6.827230 5.587351 6.720141 8.402111 9.377416 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027514 6.749936 7.501760 9.376934 11.219754 46 H 5.571640 4.981990 4.346230 6.057605 9.511343 47 H 9.767185 8.559490 8.845144 10.815274 13.320749 48 H 7.890370 7.263302 6.407477 8.122902 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718430 9.246669 2.269489 10.116219 0.000000 46 H 8.533416 7.937024 4.799436 7.367496 4.300682 47 H 13.268791 11.107444 4.719933 11.245515 2.456075 48 H 10.577494 10.065099 6.354231 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062082847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3196 629. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001106 -0.000000798 2 9 0.000000175 -0.000001113 -0.000000294 3 9 0.000000007 -0.000000006 -0.000000104 4 8 -0.000000093 0.000000493 0.000000205 5 7 -0.000000230 -0.000000464 0.000001136 6 7 0.000000034 0.000000011 -0.000000488 7 7 -0.000000237 0.000000044 0.000001317 8 7 -0.000000307 -0.000000710 0.000002010 9 7 -0.000000219 0.000001499 0.000000086 10 6 -0.000000005 -0.000000088 0.000000002 11 6 0.000000147 -0.000000205 -0.000000622 12 6 -0.000000019 -0.000000607 0.000000483 13 6 0.000000000 -0.000000055 -0.000000017 14 6 0.000000175 0.000000349 -0.000001072 15 6 0.000000239 -0.000000328 -0.000000658 16 6 0.000000119 -0.000000577 -0.000000121 17 6 -0.000000066 0.000000483 0.000000105 18 6 0.000000086 -0.000000244 -0.000000602 19 6 0.000000102 -0.000000573 -0.000000182 20 6 -0.000000068 0.000000512 0.000000064 21 6 -0.000000205 -0.000000857 0.000001430 22 6 0.000000239 -0.000000872 -0.000000655 23 6 0.000000022 -0.000000018 -0.000000076 24 6 0.000000123 0.000000119 -0.000000374 25 6 -0.000000352 -0.000000070 0.000001874 26 6 0.000000131 -0.000000108 -0.000000490 27 6 -0.000000062 0.000000727 -0.000000240 28 6 0.000000017 0.000000241 -0.000000372 29 6 -0.000000069 0.000001090 -0.000000094 30 6 -0.000000058 0.000000845 -0.000000159 31 6 -0.000000098 0.000001226 -0.000000053 32 1 0.000000220 -0.000000597 -0.000000793 33 1 -0.000000029 -0.000000545 0.000000522 34 1 0.000000048 -0.000001038 0.000000331 35 1 0.000000092 0.000000755 -0.000000914 36 1 0.000000168 0.000000457 -0.000001093 37 1 0.000000272 0.000000244 -0.000001527 38 1 -0.000000188 0.000000531 0.000000644 39 1 -0.000000143 0.000000891 0.000000203 40 1 0.000000169 -0.000000985 -0.000000297 41 1 -0.000000138 0.000000933 0.000000155 42 1 -0.000000082 -0.000001337 0.000001244 43 1 0.000000294 -0.000001171 -0.000000758 44 1 -0.000000473 0.000000281 0.000002231 45 1 0.000000191 -0.000000566 -0.000000671 46 1 -0.000000085 0.000000901 -0.000000154 47 1 0.000000080 0.000000063 -0.000000434 48 1 -0.000000194 0.000001546 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000078 RMS 0.000000014 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= 7.32D-11 DEPred=-1.12D-11 R=-6.56D+00 Trust test=-6.56D+00 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00100 0.00242 0.00320 0.00483 0.00590 Eigenvalues --- 0.00717 0.00957 0.01223 0.01407 0.01459 Eigenvalues --- 0.01750 0.01833 0.01915 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02129 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02196 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02380 Eigenvalues --- 0.02445 0.02582 0.02853 0.03019 0.03811 Eigenvalues --- 0.04750 0.04883 0.05193 0.05527 0.05600 Eigenvalues --- 0.05612 0.05821 0.05936 0.06428 0.07126 Eigenvalues --- 0.07930 0.08128 0.08262 0.09414 0.12344 Eigenvalues --- 0.14117 0.15129 0.15237 0.15970 0.15995 Eigenvalues --- 0.16002 0.16005 0.16007 0.16010 0.16012 Eigenvalues --- 0.16015 0.16090 0.16123 0.16320 0.17312 Eigenvalues --- 0.18162 0.18714 0.19918 0.20676 0.21959 Eigenvalues --- 0.22376 0.22681 0.23009 0.23937 0.24062 Eigenvalues --- 0.24170 0.24426 0.24783 0.24943 0.25017 Eigenvalues --- 0.25223 0.25607 0.25768 0.26140 0.26508 Eigenvalues --- 0.27068 0.27568 0.28234 0.29149 0.30801 Eigenvalues --- 0.31664 0.31938 0.33036 0.34263 0.34431 Eigenvalues --- 0.34537 0.34660 0.34716 0.34842 0.35190 Eigenvalues --- 0.35257 0.35438 0.35484 0.35530 0.35560 Eigenvalues --- 0.35639 0.35724 0.35785 0.35996 0.36116 Eigenvalues --- 0.36176 0.40573 0.40975 0.41488 0.41945 Eigenvalues --- 0.42355 0.42992 0.43928 0.44360 0.45456 Eigenvalues --- 0.45657 0.46177 0.46635 0.46903 0.47134 Eigenvalues --- 0.47299 0.48048 0.49283 0.49469 0.50969 Eigenvalues --- 0.51498 0.53093 0.53538 0.54838 0.59519 Eigenvalues --- 0.62485 0.63642 1.25542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.23678742D-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= 1.00049548D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00381 D104 -3.13129 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14047 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.812551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573591 2 9 0 -3.572327 -1.095915 1.759667 3 9 0 -7.055161 -1.116404 -1.391832 4 8 0 -0.881665 0.251771 -1.296564 5 7 0 -2.100865 2.061813 0.695105 6 7 0 1.546230 -1.029832 0.246294 7 7 0 -1.783326 2.763937 -0.428280 8 7 0 -3.431127 3.812774 0.715492 9 7 0 8.647346 1.037866 -1.643445 10 6 0 -1.568007 -0.225719 -0.156630 11 6 0 -0.895567 -1.586822 0.253537 12 6 0 -1.421191 0.808181 0.996142 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554456 -0.941477 15 6 0 0.474558 -1.415535 0.869723 16 6 0 -3.985490 -0.887744 0.477578 17 6 0 -3.549153 -0.280405 -1.777047 18 6 0 2.658455 -1.001098 1.070191 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888649 -0.493075 -2.102011 21 6 0 -3.084930 2.704281 1.356087 22 6 0 2.416298 -1.385629 2.367685 23 6 0 -5.756779 -0.905723 -1.099520 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611858 3.799155 -0.368135 26 6 0 5.139245 -0.613979 1.258929 27 6 0 4.010817 -0.107320 -0.819324 28 6 0 6.345896 -0.201132 0.711882 29 6 0 5.213356 0.307398 -1.376619 30 6 0 6.392707 0.264626 -0.614117 31 6 0 7.636229 0.691116 -1.182598 32 1 0 -1.540982 -2.026100 1.019272 33 1 0 -0.359507 1.019333 1.139404 34 1 0 -1.841209 0.425651 1.925555 35 1 0 -0.158877 -2.148433 -1.712448 36 1 0 -1.805013 -2.721174 -1.371828 37 1 0 -0.415313 -3.518357 -0.614489 38 1 0 -1.052804 1.212443 -1.364467 39 1 0 -2.850142 0.033524 -2.542590 40 1 0 -6.007876 -1.435814 0.984255 41 1 0 -5.258280 -0.344621 -3.109980 42 1 0 -3.504669 2.338140 2.282337 43 1 0 3.104591 -1.445429 3.197562 44 1 0 -2.617172 4.566075 -1.130036 45 1 0 5.127236 -0.977047 2.281000 46 1 0 3.098153 -0.075226 -1.402124 47 1 0 7.255155 -0.238561 1.301765 48 1 0 5.246852 0.665927 -2.399686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155354 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149221 4.802187 7 N 6.021773 4.783941 6.616474 2.806757 1.362279 8 N 7.242195 5.020505 6.470799 4.819634 2.199063 9 N 9.388164 12.862915 15.851590 9.567670 11.047231 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972530 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948432 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561745 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040740 3.852522 6.157227 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194646 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182517 5.224102 6.603764 25 C 7.163256 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739250 12.489296 6.597835 7.739313 27 C 4.998042 8.070476 11.126630 4.928801 6.659676 28 C 6.106560 10.013473 13.596017 7.515092 8.744654 29 C 6.318790 9.433652 12.350869 6.095800 7.801784 30 C 6.798242 10.333820 13.540947 7.306325 8.779790 31 C 8.226543 11.725277 14.803643 8.529978 10.010773 32 H 2.780858 2.353676 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469961 2.606864 2.077617 34 H 3.478414 2.310725 6.369324 3.366453 2.063602 35 H 4.396070 4.981467 6.980445 2.540937 5.224347 36 H 4.792160 3.946027 5.489968 3.113943 5.218880 37 H 3.806425 4.633744 7.103606 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943780 3.474261 6.167608 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242427 6.757204 44 H 8.098453 6.428129 7.214906 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100412 7.999699 46 H 4.926664 7.452115 10.206564 3.994623 5.999591 47 H 6.805867 10.871020 14.588051 8.555675 9.653748 48 H 7.141063 9.908694 12.471247 6.240763 8.094144 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642127 12.615633 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953581 2.585483 17 C 5.533397 3.768996 4.793829 12.268263 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259848 3.879736 20 C 6.870976 4.801305 5.348180 13.630011 3.857804 21 C 6.051685 2.209457 1.326262 12.223764 3.629638 22 C 2.320325 6.532470 7.996594 7.796694 4.857184 23 C 7.427016 5.450256 5.564813 14.544834 4.347098 24 C 2.462242 6.700528 8.589657 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662795 4.163408 26 C 3.756078 7.885365 9.661405 4.843463 6.865987 27 C 2.839147 6.478358 8.550165 4.846444 5.619293 28 C 4.892883 8.727878 10.568899 3.518430 7.961455 29 C 4.227273 7.475793 9.559899 3.520947 6.910822 30 C 5.089623 8.551527 10.529242 2.596307 7.988911 31 C 6.487794 9.674379 11.654778 1.164033 9.306511 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937441 2.743818 4.173471 9.426982 2.165717 34 H 4.051308 3.318353 3.932517 11.096051 2.198730 35 H 2.827602 5.330976 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283498 6.432212 8.038001 10.195572 3.518495 38 H 3.791745 1.953776 4.091989 9.705730 1.947463 39 H 5.313821 3.614354 5.023482 11.576242 2.721008 40 H 7.600917 6.122090 5.853166 15.093026 4.741138 41 H 7.618100 5.378657 5.937732 14.050922 4.728058 42 H 6.403147 3.239100 2.152896 12.836430 4.033930 43 H 3.363211 7.399813 8.747856 7.766867 5.879750 44 H 7.109317 2.106054 2.153128 11.815295 5.000955 45 H 4.119031 8.312101 9.931706 5.643785 7.164692 46 H 2.457034 5.730449 7.888747 5.664870 4.831868 47 H 5.859347 9.679989 11.443498 3.498817 8.942888 48 H 4.855040 7.596808 9.742396 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078229 5.360966 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194853 6.717955 8.379648 6.637382 4.749030 27 C 5.235701 5.800066 7.084978 5.411793 4.131517 28 C 7.387084 7.837548 9.481628 7.716452 5.997691 29 C 6.600335 7.063851 8.354744 6.686938 5.520033 30 C 7.569652 7.996586 9.478827 7.745893 6.328445 31 C 8.946677 9.316516 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907952 8.652036 6.940989 4.881740 46 H 4.579949 5.191970 6.236115 4.654887 3.720346 47 H 8.327716 8.744601 10.467181 8.689968 6.895536 48 H 7.060013 7.484296 8.597898 7.016962 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043306 22 C 6.693525 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299761 9.217418 25 C 4.956725 4.416601 7.272374 5.641806 5.158812 26 C 9.162219 9.209598 2.517896 10.531433 10.576823 27 C 8.138301 7.622358 2.489576 9.448140 8.999699 28 C 10.356828 10.203580 3.790191 11.719904 11.585259 29 C 9.459661 8.791326 3.771811 10.753245 10.159599 30 C 10.498892 10.024472 4.287609 11.829377 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133443 35 H 4.585686 3.871392 4.122720 5.609733 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113642 4.420541 5.399415 43 H 7.614367 8.389060 2.218598 8.953257 9.637652 44 H 5.848150 4.977507 7.979139 6.432623 5.630217 45 H 9.289892 9.603790 2.749821 10.659566 10.943627 46 H 7.373701 6.661031 2.676362 8.640321 8.028290 47 H 11.289500 11.234496 4.665269 12.660534 12.614374 48 H 9.794319 8.868648 4.638838 11.035010 10.205894 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808632 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706254 7.934611 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066570 27 C 7.936444 3.785972 9.804177 1.406209 7.702204 28 C 9.889232 4.425659 12.257747 2.431607 9.869655 29 C 9.059485 4.970884 11.040485 2.431450 8.628057 30 C 9.982947 5.237014 12.215373 2.813406 9.676549 31 C 11.200045 6.645680 13.488123 4.245679 10.739951 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872674 6.152168 4.639154 3.882418 34 H 2.657685 4.647858 5.123995 6.047185 4.151559 35 H 6.444108 4.884760 5.766846 4.929724 6.572526 36 H 6.206068 5.795438 4.357346 6.425140 6.646284 37 H 7.052039 4.632484 5.965934 5.385466 7.644049 38 H 3.708980 5.719581 5.165676 5.633065 3.180316 39 H 4.731570 7.338950 3.378339 7.478496 4.354883 40 H 5.081561 8.537160 2.164755 10.008284 6.384889 41 H 5.827951 9.486182 2.145993 9.897102 5.629578 42 H 1.080824 6.995111 5.199193 8.199054 3.155421 43 H 7.676021 1.079824 9.863066 2.953294 8.538012 44 H 3.141000 8.543574 6.308617 8.499105 1.081058 45 H 9.046950 2.742925 11.397139 2.166785 9.472254 46 H 7.318736 4.048894 8.898939 2.148982 6.977405 47 H 10.750843 5.085910 13.248460 3.414307 10.791184 48 H 9.363723 5.911746 11.191086 3.414182 8.700783 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919928 6.828963 6.155812 7.016895 34 H 7.088862 6.485725 8.300274 7.790072 8.618192 35 H 6.265280 4.727596 7.209815 5.916484 7.067704 36 H 7.719059 6.400107 8.782356 7.643937 8.757382 37 H 6.542035 5.591758 7.647038 6.848296 7.788459 38 H 6.968464 5.261104 7.813461 6.331193 7.543011 39 H 8.871365 7.075468 9.757754 8.151963 9.444717 40 H 11.180750 10.266061 12.418306 11.598645 12.618271 41 H 11.281332 9.550894 12.218188 10.634135 11.930885 42 H 9.191280 8.490177 10.293098 9.670358 10.518886 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628194 8.115873 10.317728 8.917079 9.997328 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495094 39 H 10.594620 4.317732 4.553258 4.597393 3.562721 40 H 13.977864 4.505864 6.160836 4.659637 6.480032 41 H 13.078834 5.804860 6.626886 6.134028 5.586658 42 H 11.782957 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723457 5.438739 5.937393 44 H 10.961309 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949212 7.117101 6.727761 46 H 4.607560 5.584858 4.428638 5.976757 3.873336 47 H 2.679847 8.980374 7.719568 9.141888 8.228059 48 H 2.681615 8.062938 6.639376 8.306988 6.133093 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718244 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386982 4.711029 43 H 6.827229 5.587351 6.720143 8.402112 9.377414 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027528 6.749960 7.501746 9.376931 11.219748 46 H 5.571624 4.981964 4.346257 6.057615 9.511349 47 H 9.767195 8.559507 8.845133 10.815272 13.320744 48 H 7.890358 7.263282 6.407497 8.122910 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718429 9.246634 2.269485 10.116186 0.000000 46 H 8.533423 7.937055 4.799439 7.367540 4.300682 47 H 13.268790 11.107417 4.719932 11.245488 2.456074 48 H 10.577501 10.065125 6.354234 8.869387 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061566601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3508 3077. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000001086 -0.000000802 2 9 0.000000179 -0.000001120 -0.000000260 3 9 0.000000017 -0.000000006 -0.000000102 4 8 -0.000000092 0.000000526 0.000000213 5 7 -0.000000089 -0.000000512 0.000001059 6 7 0.000000152 0.000000032 -0.000000514 7 7 -0.000000351 -0.000000000 0.000001439 8 7 -0.000000350 -0.000000562 0.000001931 9 7 -0.000000202 0.000001508 0.000000077 10 6 -0.000000017 -0.000000047 0.000000030 11 6 0.000000154 -0.000000217 -0.000000659 12 6 -0.000000041 -0.000000544 0.000000481 13 6 0.000000013 -0.000000067 0.000000006 14 6 0.000000162 0.000000367 -0.000001058 15 6 0.000000098 -0.000000366 -0.000000600 16 6 0.000000101 -0.000000569 -0.000000182 17 6 -0.000000075 0.000000481 0.000000094 18 6 0.000000198 -0.000000263 -0.000000490 19 6 0.000000084 -0.000000572 -0.000000205 20 6 -0.000000071 0.000000509 0.000000069 21 6 -0.000000154 -0.000000952 0.000001391 22 6 0.000000233 -0.000000833 -0.000000755 23 6 0.000000028 -0.000000024 -0.000000052 24 6 0.000000044 0.000000116 -0.000000439 25 6 -0.000000308 -0.000000075 0.000001858 26 6 0.000000022 -0.000000133 -0.000000500 27 6 -0.000000064 0.000000705 -0.000000130 28 6 0.000000052 0.000000190 -0.000000254 29 6 -0.000000249 0.000001095 -0.000000148 30 6 -0.000000119 0.000000829 -0.000000144 31 6 0.000000086 0.000001287 -0.000000133 32 1 0.000000222 -0.000000610 -0.000000791 33 1 -0.000000046 -0.000000553 0.000000520 34 1 0.000000060 -0.000001038 0.000000332 35 1 0.000000101 0.000000757 -0.000000925 36 1 0.000000162 0.000000457 -0.000001096 37 1 0.000000280 0.000000233 -0.000001525 38 1 -0.000000182 0.000000500 0.000000648 39 1 -0.000000147 0.000000888 0.000000203 40 1 0.000000172 -0.000000983 -0.000000298 41 1 -0.000000134 0.000000931 0.000000158 42 1 -0.000000116 -0.000001358 0.000001305 43 1 0.000000265 -0.000001161 -0.000000793 44 1 -0.000000483 0.000000283 0.000002242 45 1 0.000000208 -0.000000596 -0.000000674 46 1 -0.000000062 0.000000930 -0.000000147 47 1 0.000000121 0.000000044 -0.000000438 48 1 -0.000000174 0.000001579 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000033 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= -5.00D-11 DEPred=-1.81D-12 R= 2.76D+01 Trust test= 2.76D+01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00103 0.00243 0.00309 0.00479 0.00608 Eigenvalues --- 0.00710 0.00957 0.01223 0.01411 0.01459 Eigenvalues --- 0.01750 0.01833 0.01917 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02189 0.02196 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02384 Eigenvalues --- 0.02445 0.02581 0.02855 0.03035 0.03811 Eigenvalues --- 0.04747 0.04884 0.05192 0.05526 0.05603 Eigenvalues --- 0.05609 0.05824 0.05956 0.06426 0.07135 Eigenvalues --- 0.07934 0.08126 0.08258 0.09418 0.12340 Eigenvalues --- 0.14128 0.15144 0.15257 0.15972 0.15996 Eigenvalues --- 0.16002 0.16005 0.16008 0.16009 0.16013 Eigenvalues --- 0.16014 0.16092 0.16126 0.16318 0.17310 Eigenvalues --- 0.18147 0.18713 0.20046 0.20842 0.21959 Eigenvalues --- 0.22377 0.22690 0.23002 0.23963 0.24055 Eigenvalues --- 0.24183 0.24424 0.24802 0.24947 0.25019 Eigenvalues --- 0.25221 0.25617 0.25768 0.26139 0.26493 Eigenvalues --- 0.27054 0.27549 0.28245 0.29145 0.30808 Eigenvalues --- 0.31668 0.31937 0.33158 0.34281 0.34433 Eigenvalues --- 0.34536 0.34663 0.34714 0.34847 0.35195 Eigenvalues --- 0.35268 0.35438 0.35495 0.35531 0.35561 Eigenvalues --- 0.35638 0.35716 0.35787 0.35997 0.36137 Eigenvalues --- 0.36174 0.40593 0.41004 0.41573 0.41948 Eigenvalues --- 0.42333 0.42999 0.43971 0.44360 0.45437 Eigenvalues --- 0.45671 0.46162 0.46577 0.46917 0.47146 Eigenvalues --- 0.47267 0.48032 0.49346 0.49428 0.50916 Eigenvalues --- 0.51498 0.53068 0.53540 0.54833 0.59539 Eigenvalues --- 0.62368 0.63685 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.79312743D-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= 1.02771371D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -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 0.000328 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.892404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798294 2.573609 2 9 0 -3.572332 -1.095897 1.759672 3 9 0 -7.055154 -1.116425 -1.391841 4 8 0 -0.881660 0.251766 -1.296560 5 7 0 -2.100870 2.061819 0.695093 6 7 0 1.546231 -1.029831 0.246302 7 7 0 -1.783331 2.763935 -0.428297 8 7 0 -3.431138 3.812776 0.715464 9 7 0 8.647343 1.037868 -1.643449 10 6 0 -1.568006 -0.225717 -0.156625 11 6 0 -0.895567 -1.586817 0.253553 12 6 0 -1.421194 0.808190 0.996140 13 6 0 -3.056804 -0.467987 -0.479437 14 6 0 -0.814543 -2.554461 -0.941453 15 6 0 0.474558 -1.415525 0.869738 16 6 0 -3.985491 -0.887739 0.477580 17 6 0 -3.549146 -0.280421 -1.777050 18 6 0 2.658457 -1.001092 1.070197 19 6 0 -5.327560 -1.112584 0.206100 20 6 0 -4.888640 -0.493098 -2.102017 21 6 0 -3.084939 2.704288 1.356068 22 6 0 2.416300 -1.385605 2.367696 23 6 0 -5.756773 -0.905738 -1.099527 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611866 3.799152 -0.368161 26 6 0 5.139264 -0.614073 1.258896 27 6 0 4.010799 -0.107232 -0.819292 28 6 0 6.345915 -0.201225 0.711848 29 6 0 5.213337 0.307487 -1.376589 30 6 0 6.392706 0.264625 -0.614119 31 6 0 7.636227 0.691117 -1.182602 32 1 0 -1.540983 -2.026088 1.019291 33 1 0 -0.359510 1.019345 1.139402 34 1 0 -1.841211 0.425667 1.925555 35 1 0 -0.158877 -2.148444 -1.712427 36 1 0 -1.805012 -2.721184 -1.371802 37 1 0 -0.415311 -3.518358 -0.614457 38 1 0 -1.052805 1.212436 -1.364472 39 1 0 -2.850132 0.033501 -2.542593 40 1 0 -6.007878 -1.435809 0.984252 41 1 0 -5.258266 -0.344655 -3.109990 42 1 0 -3.504679 2.338151 2.282319 43 1 0 3.104593 -1.445388 3.197575 44 1 0 -2.617180 4.566066 -1.130067 45 1 0 5.127269 -0.977221 2.280940 46 1 0 3.098121 -0.075070 -1.402068 47 1 0 7.255187 -0.238726 1.301705 48 1 0 5.246819 0.666087 -2.399632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674958 4.289110 6.324006 0.000000 5 N 5.155351 3.642760 6.245115 2.954563 0.000000 6 N 2.575861 5.338009 8.756416 3.149217 4.802192 7 N 6.021770 4.783935 6.616474 2.806757 1.362279 8 N 7.242193 5.020495 6.470800 4.819634 2.199063 9 N 9.388162 12.862917 15.851583 9.567664 11.047232 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392894 2.404876 3.867849 12 C 3.743283 2.972529 6.414679 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922591 4.126607 6.419970 2.829402 5.063887 15 C 1.768499 4.155895 7.867703 3.051562 4.330733 16 C 5.261371 1.363008 3.601369 3.752307 3.506993 17 C 6.304469 3.629592 3.624828 2.762168 3.700687 18 C 2.554216 6.269537 10.021435 4.438876 5.672153 19 C 6.561750 2.344075 2.353298 4.887276 4.552744 20 C 7.443157 4.124157 2.363614 4.154452 4.703518 21 C 6.040738 3.852513 6.157228 4.231517 1.348350 22 C 1.725421 6.026387 10.193871 5.194641 5.923441 23 C 7.528237 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645595 11.182513 5.224098 6.603771 25 C 7.163253 5.423253 6.704746 4.054564 2.099989 26 C 4.729097 8.739270 12.489300 6.597845 7.739368 27 C 4.998041 8.070464 11.126617 4.928775 6.659628 28 C 6.106559 10.013490 13.596019 7.515101 8.744702 29 C 6.318788 9.433642 12.350855 6.095777 7.801741 30 C 6.798240 10.333823 13.540941 7.306319 8.779793 31 C 8.226541 11.725280 14.803637 8.529972 10.010775 32 H 2.780861 2.353678 6.086635 3.314587 4.138787 33 H 3.351894 3.896307 7.469963 2.606861 2.077618 34 H 3.478411 2.310726 6.369330 3.366453 2.063602 35 H 4.396071 4.981466 6.980435 2.540939 5.224347 36 H 4.792161 3.946024 5.489958 3.113948 5.218879 37 H 3.806427 4.633745 7.103599 3.859609 5.974479 38 H 5.276012 4.629978 6.438365 0.978157 2.462052 39 H 6.520608 4.506284 4.508743 2.339898 3.893338 40 H 6.955277 2.578507 2.616221 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774822 5.498993 42 H 5.943778 3.474251 6.167611 4.903224 2.136897 43 H 2.457794 6.838935 11.153090 6.242419 6.757200 44 H 8.098449 6.428121 7.214904 4.653272 3.141503 45 H 4.459625 8.716012 12.724784 7.100433 7.999792 46 H 4.926661 7.452089 10.206543 3.994573 5.999490 47 H 6.805867 10.871047 14.588057 8.555691 9.653823 48 H 7.141061 9.908674 12.471228 6.240728 8.094067 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960255 2.263520 0.000000 9 N 7.633632 10.642127 12.615636 0.000000 10 C 3.241515 3.009683 4.532243 10.400031 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570180 2.446447 3.625767 10.411321 1.555438 13 C 4.693644 3.474144 4.460140 11.857891 1.542538 14 C 3.050985 5.430213 7.080512 10.145191 2.570352 15 C 1.298428 4.924515 6.527893 8.895485 2.577039 16 C 5.538378 4.359454 4.739065 12.953579 2.585483 17 C 5.533392 3.768998 4.793831 12.268255 2.560017 18 C 1.384440 6.012520 7.770606 6.883894 4.468700 19 C 6.874406 5.290692 5.302362 14.259845 3.879736 20 C 6.870971 4.801307 5.348183 13.630002 3.857804 21 C 6.051691 2.209456 1.326262 12.223768 3.629636 22 C 2.320325 6.532470 7.996597 7.796692 4.857183 23 C 7.427013 5.450256 5.564813 14.544828 4.347099 24 C 2.462242 6.700535 8.589668 5.409709 5.570160 25 C 6.402063 1.327313 1.358541 11.662797 4.163407 26 C 3.756074 7.885423 9.661475 4.843463 6.866003 27 C 2.839151 6.478305 8.550109 4.846445 5.619273 28 C 4.892881 8.727929 10.568963 3.518430 7.961468 29 C 4.227276 7.475745 9.559847 3.520947 6.910805 30 C 5.089623 8.551530 10.529248 2.596307 7.988909 31 C 6.487795 9.674380 11.654783 1.164033 9.306509 32 H 3.334805 5.009847 6.144699 10.967223 2.150546 33 H 2.937447 2.743819 4.173473 9.426983 2.165716 34 H 4.051312 3.318353 3.932518 11.096051 2.198731 35 H 2.827598 5.330977 7.220699 9.365193 2.846585 36 H 4.087758 5.565717 7.049369 11.111075 2.785711 37 H 3.283492 6.432212 8.037999 10.195573 3.518495 38 H 3.791746 1.953777 4.091989 9.705728 1.947463 39 H 5.313814 3.614358 5.023487 11.576232 2.721008 40 H 7.600918 6.122086 5.853160 15.093025 4.741139 41 H 7.618093 5.378660 5.937737 14.050910 4.728058 42 H 6.403152 3.239100 2.152896 12.836434 4.033928 43 H 3.363212 7.399808 8.747853 7.766863 5.879748 44 H 7.109321 2.106054 2.153128 11.815297 5.000954 45 H 4.119024 8.312197 9.931823 5.643786 7.164718 46 H 2.457042 5.730337 7.888632 5.664871 4.831828 47 H 5.859344 9.680067 11.443596 3.498817 8.942910 48 H 4.855044 7.596719 9.742300 3.503369 7.229677 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853119 4.508257 17 C 3.587687 3.661125 1.400493 3.653427 4.948145 18 C 3.693381 4.463467 5.945568 4.303652 2.231894 19 C 4.457545 4.424165 2.458007 4.874752 5.847800 20 C 4.763356 4.828572 2.447247 4.711092 6.200491 21 C 4.941910 2.548094 3.665133 6.171527 5.466205 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091760 5.111420 2.804633 5.212381 6.554950 24 C 4.958615 5.569071 7.078228 5.360961 3.596194 25 C 5.686904 3.496408 4.291716 6.627777 6.184760 26 C 6.194848 6.717997 8.379659 6.637354 4.749027 27 C 5.235704 5.800029 7.084961 5.411818 4.131520 28 C 7.387080 7.837583 9.481637 7.716429 5.997690 29 C 6.600338 7.063819 8.354728 6.686959 5.520035 30 C 7.569651 7.996588 9.478824 7.745891 6.328445 31 C 8.946677 9.316517 10.778631 9.055796 7.742063 32 H 1.093561 2.836903 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782072 1.089290 2.839062 4.260862 3.141262 35 H 2.173296 4.203745 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724918 4.037385 1.093349 2.723345 38 H 3.237059 2.423142 2.761001 3.798056 3.772361 39 H 3.776796 3.894181 2.133264 3.661260 4.979683 40 H 5.166474 5.106207 3.433352 5.650704 6.483479 41 H 5.647082 5.736940 3.432412 5.415946 7.060472 42 H 5.131153 2.887204 3.962613 6.447262 5.649760 43 H 4.968757 5.514315 7.241447 5.806998 3.512378 44 H 6.537303 4.480265 5.094928 7.347584 7.024066 45 H 6.384079 6.908022 8.652055 6.940939 4.881734 46 H 4.579957 5.191894 6.236084 4.654942 3.720350 47 H 8.327711 8.744655 10.467197 8.689933 6.895534 48 H 7.060019 7.484240 8.597873 7.017002 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867351 0.000000 19 C 1.387590 2.790723 8.033403 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805968 4.352058 6.840918 4.573870 5.043309 22 C 6.693530 7.347578 1.374771 8.044527 8.610287 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943455 7.846104 1.474391 9.299761 9.217412 25 C 4.956719 4.416603 7.272381 5.641801 5.158814 26 C 9.162233 9.209602 2.517896 10.531444 10.576825 27 C 8.138288 7.622340 2.489575 9.448128 8.999683 28 C 10.356840 10.203583 3.790191 11.719913 11.585259 29 C 9.459648 8.791309 3.771810 10.753233 10.159582 30 C 10.498892 10.024465 4.287608 11.829375 11.404242 31 C 11.845392 11.243212 5.719866 13.162128 12.614276 32 H 2.750438 3.859999 4.323020 3.979188 4.826948 33 H 4.150026 4.513187 3.632503 5.486137 5.771247 34 H 2.901655 4.138223 4.797321 4.180595 5.133448 35 H 4.585683 3.871384 4.122715 5.609727 5.026192 36 H 3.396502 3.027136 5.370719 4.181592 3.873802 37 H 4.567153 4.653685 4.315407 5.530936 5.601402 38 H 4.050252 2.937782 4.959918 5.113311 4.262212 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155725 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727550 4.830878 7.113651 4.420538 5.399419 43 H 7.614370 8.389057 2.218597 8.953261 9.637650 44 H 5.848144 4.977508 7.979146 6.432618 5.630218 45 H 9.289915 9.603801 2.749819 10.659585 10.943634 46 H 7.373674 6.661001 2.676362 8.640298 8.028264 47 H 11.289520 11.234504 4.665269 12.660549 12.614379 48 H 9.794297 8.868623 4.638838 11.034990 10.205871 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808643 2.546141 9.845981 0.000000 25 C 2.096542 7.723281 5.706253 7.934621 0.000000 26 C 8.868962 3.039611 11.152169 1.406588 9.066636 27 C 7.936394 3.785969 9.804163 1.406209 7.702146 28 C 9.889289 4.425659 12.257751 2.431607 9.869715 29 C 9.059440 4.970880 11.040471 2.431449 8.628004 30 C 9.982953 5.237011 12.215368 2.813405 9.676554 31 C 11.200049 6.645677 13.488117 4.245679 10.739954 32 H 4.987352 4.229480 4.849480 5.704779 6.083193 33 H 3.211533 3.872675 6.152170 4.639161 3.882419 34 H 2.657685 4.647860 5.124001 6.047191 4.151559 35 H 6.444107 4.884758 5.766837 4.929719 6.572527 36 H 6.206065 5.795437 4.357338 6.425136 6.646284 37 H 7.052036 4.632482 5.965928 5.385459 7.644048 38 H 3.708980 5.719579 5.165673 5.633067 3.180316 39 H 4.731574 7.338945 3.378339 7.478489 4.354888 40 H 5.081557 8.537167 2.164755 10.008286 6.384883 41 H 5.827956 9.486179 2.145993 9.897094 5.629582 42 H 1.080824 6.995115 5.199195 8.199064 3.155421 43 H 7.676019 1.079824 9.863068 2.953292 8.538008 44 H 3.141001 8.543575 6.308615 8.499114 1.081058 45 H 9.047058 2.742929 11.397151 2.166785 9.472365 46 H 7.318633 4.048889 8.898915 2.148982 6.977286 47 H 10.750931 5.085912 13.248469 3.414307 10.791277 48 H 9.363639 5.911742 11.191065 3.414182 8.700684 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155053 8.101098 7.537019 8.417768 33 H 5.737495 4.919884 6.829005 6.155776 7.016898 34 H 7.088902 6.485692 8.300308 7.790043 8.618195 35 H 6.265250 4.727625 7.209791 5.916508 7.067703 36 H 7.719033 6.400131 8.782334 7.643958 8.757381 37 H 6.541990 5.591796 7.647001 6.848329 7.788457 38 H 6.968495 5.261067 7.813488 6.331162 7.543010 39 H 8.871366 7.075448 9.757754 8.151943 9.444707 40 H 11.180764 10.266050 12.418317 11.598635 12.618271 41 H 11.281330 9.550877 12.218184 10.634117 11.930874 42 H 9.191342 8.490130 10.293153 9.670316 10.518892 43 H 2.930776 4.329791 4.270005 5.333137 5.316470 44 H 9.628262 8.115813 10.317790 8.917021 9.997332 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332541 3.268787 0.000000 34 H 9.977622 2.631075 1.779306 0.000000 35 H 8.313090 3.063898 4.267092 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558130 1.775899 37 H 9.103281 2.482567 4.865171 4.903080 1.774249 38 H 8.706556 4.050764 2.605250 3.473453 3.495096 39 H 10.594610 4.317731 4.553260 4.597398 3.562713 40 H 13.977864 4.505864 6.160837 4.659641 6.480027 41 H 13.078823 5.804858 6.626887 6.134034 5.586646 42 H 11.782961 4.949538 3.596887 2.559687 6.876186 43 H 6.654796 5.163672 4.723452 5.438737 5.937394 44 H 10.961312 7.016726 4.777740 5.204024 7.174054 45 H 4.590679 6.867130 5.949297 7.117171 6.727710 46 H 4.607560 5.584866 4.428547 5.976690 3.873401 47 H 2.679847 8.980369 7.719631 9.141941 8.228023 48 H 2.681615 8.062945 6.639312 8.306938 6.133138 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170382 4.718238 2.451172 0.000000 40 H 4.986709 6.178163 6.089537 4.956699 0.000000 41 H 4.538078 6.305101 4.812200 2.502808 4.302947 42 H 6.468256 7.227324 4.536299 5.386986 4.711025 43 H 6.827231 5.587353 6.720139 8.402107 9.377421 44 H 7.336353 8.394761 3.707972 4.753277 7.210387 45 H 8.027481 6.749881 7.501796 9.376938 11.219769 46 H 5.571674 4.982044 4.346179 6.057583 9.511328 47 H 9.767162 8.559451 8.845174 10.815278 13.320762 48 H 7.890396 7.263342 6.407442 8.122883 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272919 0.000000 43 H 10.532540 7.670419 0.000000 44 H 5.916977 4.170809 9.359742 0.000000 45 H 11.718430 9.246741 2.269498 10.116299 0.000000 46 H 8.533398 7.936959 4.799430 7.367415 4.300681 47 H 13.268790 11.107503 4.719936 11.245586 2.456076 48 H 10.577477 10.065047 6.354226 8.869280 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064519006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000230 -0.000001123 -0.000000745 2 9 0.000000152 -0.000001113 -0.000000201 3 9 -0.000000133 -0.000000013 -0.000000162 4 8 -0.000000184 0.000000422 0.000000124 5 7 -0.000000493 -0.000000383 0.000001149 6 7 -0.000000149 -0.000000182 -0.000000193 7 7 -0.000000115 0.000000158 0.000001229 8 7 -0.000000322 -0.000000787 0.000001850 9 7 -0.000000350 0.000001467 0.000000138 10 6 0.000000036 -0.000000221 0.000000200 11 6 0.000000151 -0.000000124 -0.000000633 12 6 0.000000039 -0.000000691 0.000000273 13 6 0.000000014 -0.000000051 -0.000000120 14 6 0.000000182 0.000000314 -0.000001090 15 6 0.000000350 -0.000000182 -0.000000980 16 6 0.000000244 -0.000000555 -0.000000111 17 6 -0.000000110 0.000000537 0.000000071 18 6 0.000000258 -0.000000065 -0.000000505 19 6 -0.000000211 -0.000000576 -0.000000398 20 6 -0.000000150 0.000000492 0.000000072 21 6 0.000000012 -0.000000760 0.000001449 22 6 0.000000200 -0.000000966 -0.000000736 23 6 0.000000355 -0.000000005 0.000000143 24 6 0.000000055 0.000000107 -0.000000435 25 6 -0.000000362 -0.000000191 0.000002062 26 6 0.000000188 -0.000000039 -0.000000633 27 6 -0.000000044 0.000000712 -0.000000226 28 6 -0.000000136 0.000000266 -0.000000496 29 6 0.000000038 0.000001028 0.000000072 30 6 -0.000000085 0.000000851 -0.000000149 31 6 0.000000021 0.000001246 -0.000000113 32 1 0.000000296 -0.000000639 -0.000000740 33 1 -0.000000042 -0.000000491 0.000000533 34 1 -0.000000034 -0.000001049 0.000000362 35 1 0.000000079 0.000000768 -0.000000890 36 1 0.000000152 0.000000437 -0.000001126 37 1 0.000000271 0.000000203 -0.000001550 38 1 -0.000000131 0.000000637 0.000000631 39 1 -0.000000087 0.000000901 0.000000217 40 1 0.000000242 -0.000000985 -0.000000264 41 1 -0.000000133 0.000000932 0.000000173 42 1 -0.000000160 -0.000001299 0.000001326 43 1 0.000000368 -0.000001179 -0.000000756 44 1 -0.000000495 0.000000265 0.000002262 45 1 0.000000187 -0.000000579 -0.000000557 46 1 -0.000000075 0.000000895 -0.000000168 47 1 0.000000079 0.000000070 -0.000000415 48 1 -0.000000197 0.000001540 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000642 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 0.000000058 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 2.96D-11 DEPred=-1.89D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00098 0.00242 0.00319 0.00483 0.00590 Eigenvalues --- 0.00718 0.00957 0.01219 0.01410 0.01460 Eigenvalues --- 0.01750 0.01824 0.01915 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02190 0.02197 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02378 Eigenvalues --- 0.02445 0.02586 0.02854 0.03026 0.03811 Eigenvalues --- 0.04750 0.04881 0.05195 0.05526 0.05600 Eigenvalues --- 0.05613 0.05820 0.05938 0.06429 0.07119 Eigenvalues --- 0.07933 0.08129 0.08268 0.09410 0.12334 Eigenvalues --- 0.14105 0.15076 0.15230 0.15969 0.15991 Eigenvalues --- 0.16002 0.16005 0.16008 0.16009 0.16013 Eigenvalues --- 0.16013 0.16089 0.16123 0.16320 0.17310 Eigenvalues --- 0.18170 0.18693 0.19869 0.20643 0.21960 Eigenvalues --- 0.22377 0.22683 0.22993 0.23941 0.24059 Eigenvalues --- 0.24168 0.24428 0.24789 0.24936 0.25018 Eigenvalues --- 0.25217 0.25601 0.25767 0.26127 0.26505 Eigenvalues --- 0.27075 0.27564 0.28234 0.29152 0.30802 Eigenvalues --- 0.31673 0.31946 0.33025 0.34238 0.34431 Eigenvalues --- 0.34537 0.34662 0.34713 0.34841 0.35192 Eigenvalues --- 0.35265 0.35438 0.35488 0.35530 0.35562 Eigenvalues --- 0.35639 0.35724 0.35785 0.35998 0.36120 Eigenvalues --- 0.36176 0.40537 0.41001 0.41530 0.41938 Eigenvalues --- 0.42355 0.42996 0.43951 0.44352 0.45441 Eigenvalues --- 0.45679 0.46175 0.46606 0.46917 0.47132 Eigenvalues --- 0.47279 0.48034 0.49301 0.49495 0.50923 Eigenvalues --- 0.51492 0.53105 0.53514 0.54816 0.59478 Eigenvalues --- 0.62395 0.63647 1.25535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.24816177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45261 0.54739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 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-0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 -0.00000 -0.00000 -3.13687 D102 0.01123 -0.00000 -0.00001 0.00000 -0.00001 0.01122 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 -0.00001 0.00000 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13322 0.00000 0.00000 -0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.141179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798314 2.573598 2 9 0 -3.572329 -1.095909 1.759670 3 9 0 -7.055160 -1.116412 -1.391833 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100866 2.061815 0.695097 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783325 2.763935 -0.428290 8 7 0 -3.431128 3.812776 0.715475 9 7 0 8.647343 1.037872 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253544 12 6 0 -1.421192 0.808184 0.996140 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814544 -2.554459 -0.941467 15 6 0 0.474558 -1.415532 0.869729 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549151 -0.280412 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327561 -1.112584 0.206103 20 6 0 -4.888647 -0.493085 -2.102011 21 6 0 -3.084932 2.704286 1.356076 22 6 0 2.416299 -1.385621 2.367689 23 6 0 -5.756778 -0.905729 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611857 3.799154 -0.368150 26 6 0 5.139254 -0.614022 1.258914 27 6 0 4.010808 -0.107278 -0.819308 28 6 0 6.345904 -0.201174 0.711867 29 6 0 5.213346 0.307442 -1.376604 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636227 0.691120 -1.182598 32 1 0 -1.540982 -2.026096 1.019280 33 1 0 -0.359508 1.019337 1.139403 34 1 0 -1.841211 0.425659 1.925554 35 1 0 -0.158877 -2.148440 -1.712439 36 1 0 -1.805013 -2.721180 -1.371817 37 1 0 -0.415313 -3.518359 -0.614475 38 1 0 -1.052803 1.212438 -1.364470 39 1 0 -2.850140 0.033514 -2.542590 40 1 0 -6.007877 -1.435812 0.984256 41 1 0 -5.258277 -0.344635 -3.109982 42 1 0 -3.504672 2.338148 2.282326 43 1 0 3.104592 -1.445415 3.197567 44 1 0 -2.617170 4.566071 -1.130054 45 1 0 5.127251 -0.977128 2.280972 46 1 0 3.098138 -0.075152 -1.402097 47 1 0 7.255169 -0.238636 1.301738 48 1 0 5.246836 0.666005 -2.399659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149219 4.802188 7 N 6.021773 4.783941 6.616475 2.806757 1.362279 8 N 7.242197 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567667 11.047228 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269533 10.021437 4.438879 5.672149 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040742 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163256 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739259 12.489298 6.597841 7.739336 27 C 4.998042 8.070470 11.126625 4.928789 6.659651 28 C 6.106560 10.013480 13.596019 7.515097 8.744674 29 C 6.318789 9.433647 12.350864 6.095790 7.801761 30 C 6.798241 10.333820 13.540946 7.306323 8.779788 31 C 8.226543 11.725278 14.803641 8.529976 10.010771 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351898 3.896307 7.469962 2.606864 2.077617 34 H 3.478416 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980443 2.540937 5.224346 36 H 4.792160 3.946026 5.489966 3.113944 5.218880 37 H 3.806425 4.633744 7.103605 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943783 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757204 44 H 8.098453 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715994 12.724780 7.100422 7.999741 46 H 4.926663 7.452103 10.206555 3.994600 5.999541 47 H 6.805867 10.871032 14.588054 8.555683 9.653781 48 H 7.141062 9.908684 12.471239 6.240747 8.094104 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642121 12.615628 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430213 7.080513 10.145192 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223761 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857185 23 C 7.427015 5.450258 5.564814 14.544832 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662789 4.163408 26 C 3.756076 7.885389 9.661435 4.843463 6.865994 27 C 2.839149 6.478329 8.550134 4.846445 5.619283 28 C 4.892882 8.727898 10.568925 3.518430 7.961461 29 C 4.227275 7.475766 9.559869 3.520947 6.910814 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487795 9.674374 11.654775 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426980 2.165717 34 H 4.051310 3.318353 3.932517 11.096050 2.198731 35 H 2.827600 5.330975 7.220699 9.365194 2.846585 36 H 4.087760 5.565716 7.049370 11.111075 2.785710 37 H 3.283497 6.432211 8.038001 10.195575 3.518495 38 H 3.791744 1.953776 4.091988 9.705727 1.947463 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836428 4.033929 43 H 3.363211 7.399811 8.747857 7.766865 5.879750 44 H 7.109316 2.106054 2.153127 11.815288 5.000955 45 H 4.119028 8.312143 9.931758 5.643786 7.164704 46 H 2.457038 5.730392 7.888689 5.664870 4.831849 47 H 5.859345 9.680022 11.443540 3.498818 8.942898 48 H 4.855042 7.596761 9.742345 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717974 8.379654 6.637370 4.749029 27 C 5.235703 5.800047 7.084970 5.411806 4.131518 28 C 7.387082 7.837563 9.481633 7.716442 5.997691 29 C 6.600336 7.063834 8.354737 6.686949 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946678 9.316515 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907984 8.652045 6.940967 4.881738 46 H 4.579953 5.191933 6.236101 4.654914 3.720347 47 H 8.327714 8.744625 10.467188 8.689952 6.895535 48 H 7.060016 7.484268 8.597887 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956725 4.416602 7.272375 5.641807 5.158813 26 C 9.162225 9.209601 2.517896 10.531438 10.576825 27 C 8.138295 7.622351 2.489575 9.448135 8.999693 28 C 10.356833 10.203583 3.790191 11.719908 11.585260 29 C 9.459655 8.791319 3.771811 10.753240 10.159593 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845393 11.243217 5.719867 13.162129 12.614283 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653689 4.315411 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420540 5.399415 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979140 6.432625 5.630219 45 H 9.289902 9.603796 2.749820 10.659575 10.943631 46 H 7.373688 6.661019 2.676362 8.640311 8.028279 47 H 11.289509 11.234501 4.665269 12.660541 12.614378 48 H 9.794309 8.868638 4.638838 11.035001 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934612 0.000000 26 C 8.868926 3.039610 11.152166 1.406588 9.066597 27 C 7.936417 3.785971 9.804171 1.406209 7.702172 28 C 9.889255 4.425659 12.257750 2.431607 9.869678 29 C 9.059460 4.970882 11.040479 2.431449 8.628026 30 C 9.982946 5.237013 12.215372 2.813405 9.676545 31 C 11.200043 6.645679 13.488121 4.245679 10.739946 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872676 6.152168 4.639156 3.882418 34 H 2.657685 4.647861 5.123996 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632483 5.965933 5.385464 7.644048 38 H 3.708979 5.719580 5.165676 5.633064 3.180315 39 H 4.731569 7.338949 3.378339 7.478494 4.354884 40 H 5.081562 8.537163 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199192 8.199057 3.155421 43 H 7.676022 1.079824 9.863067 2.953293 8.538011 44 H 3.141000 8.543574 6.308618 8.499105 1.081058 45 H 9.046999 2.742927 11.397145 2.166785 9.472303 46 H 7.318684 4.048892 8.898929 2.148982 6.977344 47 H 10.750881 5.085911 13.248465 3.414307 10.791223 48 H 9.363679 5.911744 11.191077 3.414182 8.700730 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155050 8.101100 7.537016 8.417767 33 H 5.737467 4.919906 6.828982 6.155793 7.016895 34 H 7.088881 6.485709 8.300290 7.790058 8.618193 35 H 6.265267 4.727610 7.209804 5.916496 7.067705 36 H 7.719048 6.400119 8.782347 7.643948 8.757383 37 H 6.542015 5.591777 7.647022 6.848313 7.788460 38 H 6.968477 5.261084 7.813472 6.331176 7.543008 39 H 8.871367 7.075460 9.757756 8.151955 9.444714 40 H 11.180756 10.266056 12.418310 11.598640 12.618271 41 H 11.281332 9.550888 12.218188 10.634129 11.930882 42 H 9.191308 8.490153 10.293122 9.670335 10.518886 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628221 8.115839 10.317752 8.917045 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804860 6.626886 6.134029 5.586655 42 H 11.782956 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163670 4.723456 5.438741 5.937393 44 H 10.961303 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949251 7.117134 6.727738 46 H 4.607560 5.584862 4.428594 5.976725 3.873368 47 H 2.679847 8.980371 7.719596 9.141913 8.228043 48 H 2.681615 8.062941 6.639344 8.306963 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827230 5.587352 6.720141 8.402111 9.377416 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027507 6.749925 7.501768 9.376936 11.219757 46 H 5.571648 4.982003 4.346218 6.057601 9.511339 47 H 9.767181 8.559483 8.845150 10.815276 13.320751 48 H 7.890377 7.263312 6.407468 8.122899 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718431 9.246684 2.269491 10.116235 0.000000 46 H 8.533414 7.937008 4.799435 7.367476 4.300682 47 H 13.268792 11.107455 4.719933 11.245528 2.456075 48 H 10.577492 10.065085 6.354230 8.869329 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062123347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2540 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 769. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000001049 -0.000000907 2 9 0.000000174 -0.000001112 -0.000000292 3 9 -0.000000029 -0.000000015 -0.000000112 4 8 -0.000000120 0.000000554 0.000000212 5 7 -0.000000135 -0.000000406 0.000000940 6 7 0.000000105 0.000000069 -0.000000638 7 7 -0.000000367 -0.000000065 0.000001595 8 7 -0.000000447 -0.000000482 0.000001966 9 7 -0.000000097 0.000001543 0.000000030 10 6 -0.000000034 -0.000000052 0.000000036 11 6 0.000000136 -0.000000169 -0.000000630 12 6 -0.000000067 -0.000000495 0.000000505 13 6 -0.000000058 -0.000000083 -0.000000052 14 6 0.000000161 0.000000335 -0.000001072 15 6 -0.000000008 -0.000000439 -0.000000481 16 6 0.000000174 -0.000000545 -0.000000220 17 6 -0.000000002 0.000000473 0.000000202 18 6 0.000000248 -0.000000297 -0.000000315 19 6 0.000000141 -0.000000581 -0.000000119 20 6 -0.000000027 0.000000526 0.000000037 21 6 -0.000000012 -0.000001133 0.000001453 22 6 0.000000184 -0.000000865 -0.000000712 23 6 0.000000000 -0.000000019 -0.000000085 24 6 0.000000056 0.000000133 -0.000000464 25 6 -0.000000234 -0.000000127 0.000001766 26 6 0.000000177 -0.000000113 -0.000000489 27 6 0.000000028 0.000000764 -0.000000261 28 6 0.000000080 0.000000284 -0.000000511 29 6 0.000000013 0.000001095 -0.000000014 30 6 0.000000002 0.000000871 -0.000000204 31 6 -0.000000458 0.000001101 0.000000115 32 1 0.000000244 -0.000000591 -0.000000807 33 1 -0.000000074 -0.000000565 0.000000521 34 1 0.000000073 -0.000001030 0.000000302 35 1 0.000000101 0.000000759 -0.000000928 36 1 0.000000177 0.000000458 -0.000001091 37 1 0.000000277 0.000000232 -0.000001525 38 1 -0.000000169 0.000000478 0.000000631 39 1 -0.000000165 0.000000882 0.000000213 40 1 0.000000155 -0.000000987 -0.000000296 41 1 -0.000000148 0.000000930 0.000000146 42 1 -0.000000124 -0.000001329 0.000001292 43 1 0.000000254 -0.000001164 -0.000000817 44 1 -0.000000493 0.000000311 0.000002227 45 1 0.000000193 -0.000000593 -0.000000665 46 1 -0.000000094 0.000000924 -0.000000151 47 1 0.000000039 0.000000034 -0.000000451 48 1 -0.000000210 0.000001551 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000045 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= -2.73D-12 DEPred=-2.14D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00091 0.00243 0.00304 0.00477 0.00622 Eigenvalues --- 0.00710 0.00958 0.01225 0.01415 0.01459 Eigenvalues --- 0.01750 0.01840 0.01919 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02190 0.02198 Eigenvalues --- 0.02203 0.02228 0.02234 0.02259 0.02385 Eigenvalues --- 0.02445 0.02582 0.02856 0.03051 0.03812 Eigenvalues --- 0.04750 0.04895 0.05191 0.05526 0.05604 Eigenvalues --- 0.05609 0.05826 0.05994 0.06426 0.07142 Eigenvalues --- 0.07967 0.08125 0.08259 0.09424 0.12362 Eigenvalues --- 0.14123 0.15225 0.15258 0.15978 0.15999 Eigenvalues --- 0.16002 0.16005 0.16009 0.16009 0.16012 Eigenvalues --- 0.16026 0.16094 0.16122 0.16335 0.17305 Eigenvalues --- 0.18141 0.18735 0.20124 0.20935 0.21959 Eigenvalues --- 0.22377 0.22694 0.23025 0.23967 0.24056 Eigenvalues --- 0.24188 0.24422 0.24819 0.24980 0.25037 Eigenvalues --- 0.25224 0.25624 0.25768 0.26146 0.26489 Eigenvalues --- 0.27052 0.27564 0.28270 0.29196 0.30814 Eigenvalues --- 0.31657 0.31947 0.33190 0.34258 0.34435 Eigenvalues --- 0.34536 0.34665 0.34716 0.34851 0.35192 Eigenvalues --- 0.35263 0.35438 0.35482 0.35533 0.35563 Eigenvalues --- 0.35640 0.35717 0.35786 0.36005 0.36155 Eigenvalues --- 0.36175 0.40548 0.40968 0.41480 0.41945 Eigenvalues --- 0.42303 0.42990 0.43932 0.44397 0.45477 Eigenvalues --- 0.45669 0.46175 0.46694 0.46940 0.47137 Eigenvalues --- 0.47356 0.48048 0.49389 0.49535 0.50839 Eigenvalues --- 0.51502 0.53056 0.53607 0.54841 0.59600 Eigenvalues --- 0.62362 0.63697 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.21544157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61476 0.38524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 -0.00000 0.00000 -0.00000 2.65807 R41 2.65735 0.00000 -0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 -0.00000 0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 0.00000 2.10012 A4 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 -0.00000 0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 -0.00000 0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 -0.00000 0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 -0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 -0.00000 0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 -0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 -0.00000 0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 0.00000 2.11223 A50 2.12400 0.00000 -0.00000 0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 -0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.93048 -0.00000 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2.11012 A73 2.07317 0.00000 -0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A75 2.09349 0.00000 -0.00000 0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 -0.00000 0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 -0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 0.00000 2.08735 A82 2.09647 -0.00000 -0.00000 0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 -0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 -0.00000 0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 -0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 -0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 -0.00000 0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 -0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 -0.00000 0.00000 -0.00000 -2.78591 D6 -0.70834 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D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.044399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798311 2.573601 2 9 0 -3.572329 -1.095904 1.759671 3 9 0 -7.055159 -1.116416 -1.391832 4 8 0 -0.881663 0.251764 -1.296564 5 7 0 -2.100866 2.061817 0.695093 6 7 0 1.546230 -1.029831 0.246300 7 7 0 -1.783326 2.763934 -0.428296 8 7 0 -3.431128 3.812778 0.715467 9 7 0 8.647342 1.037875 -1.643444 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895568 -1.586821 0.253547 12 6 0 -1.421192 0.808187 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554461 -0.941462 15 6 0 0.474557 -1.415530 0.869732 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549151 -0.280416 -1.777048 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327561 -1.112584 0.206105 20 6 0 -4.888646 -0.493090 -2.102011 21 6 0 -3.084932 2.704289 1.356070 22 6 0 2.416299 -1.385619 2.367691 23 6 0 -5.756777 -0.905732 -1.099520 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611858 3.799153 -0.368158 26 6 0 5.139258 -0.614044 1.258907 27 6 0 4.010804 -0.107257 -0.819300 28 6 0 6.345908 -0.201194 0.711860 29 6 0 5.213342 0.307464 -1.376595 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691123 -1.182597 32 1 0 -1.540982 -2.026094 1.019284 33 1 0 -0.359508 1.019340 1.139400 34 1 0 -1.841211 0.425663 1.925553 35 1 0 -0.158877 -2.148443 -1.712435 36 1 0 -1.805013 -2.721182 -1.371812 37 1 0 -0.415313 -3.518360 -0.614469 38 1 0 -1.052803 1.212435 -1.364473 39 1 0 -2.850139 0.033508 -2.542591 40 1 0 -6.007877 -1.435809 0.984258 41 1 0 -5.258276 -0.344643 -3.109982 42 1 0 -3.504672 2.338152 2.282322 43 1 0 3.104593 -1.445410 3.197569 44 1 0 -2.617171 4.566068 -1.130064 45 1 0 5.127259 -0.977168 2.280959 46 1 0 3.098130 -0.075115 -1.402084 47 1 0 7.255176 -0.238673 1.301726 48 1 0 5.246828 0.666044 -2.399645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155357 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149219 4.802188 7 N 6.021775 4.783940 6.616475 2.806757 1.362279 8 N 7.242199 5.020503 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851587 9.567666 11.047224 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743288 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419975 2.829399 5.063888 15 C 1.768499 4.155892 7.867704 3.051564 4.330733 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040744 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194646 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645591 11.182515 5.224101 6.603765 25 C 7.163258 5.423259 6.704748 4.054563 2.099989 26 C 4.729097 8.739262 12.489299 6.597844 7.739348 27 C 4.998041 8.070466 11.126623 4.928784 6.659637 28 C 6.106560 10.013482 13.596019 7.515099 8.744683 29 C 6.318788 9.433643 12.350861 6.095785 7.801748 30 C 6.798240 10.333819 13.540945 7.306322 8.779787 31 C 8.226542 11.725276 14.803640 8.529974 10.010768 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478417 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980442 2.540937 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806424 4.633744 7.103604 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943785 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757205 44 H 8.098454 6.428127 7.214907 4.653271 3.141503 45 H 4.459626 8.716000 12.724782 7.100428 7.999761 46 H 4.926662 7.452095 10.206552 3.994589 5.999515 47 H 6.805867 10.871036 14.588056 8.555687 9.653796 48 H 7.141062 9.908678 12.471236 6.240738 8.094083 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642118 12.615624 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050988 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953578 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012516 7.770602 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259846 3.879736 20 C 6.870974 4.801306 5.348181 13.630007 3.857804 21 C 6.051686 2.209456 1.326262 12.223758 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450257 5.564814 14.544831 4.347098 24 C 2.462242 6.700528 8.589660 5.409709 5.570159 25 C 6.402057 1.327313 1.358541 11.662786 4.163408 26 C 3.756075 7.885401 9.661449 4.843462 6.865998 27 C 2.839150 6.478314 8.550119 4.846444 5.619278 28 C 4.892882 8.727908 10.568936 3.518430 7.961464 29 C 4.227275 7.475752 9.559854 3.520946 6.910809 30 C 5.089623 8.551522 10.529238 2.596307 7.988909 31 C 6.487794 9.674372 11.654772 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426977 2.165717 34 H 4.051309 3.318353 3.932517 11.096047 2.198731 35 H 2.827600 5.330975 7.220698 9.365195 2.846585 36 H 4.087760 5.565716 7.049370 11.111076 2.785710 37 H 3.283496 6.432211 8.038001 10.195576 3.518495 38 H 3.791744 1.953776 4.091988 9.705725 1.947463 39 H 5.313818 3.614355 5.023482 11.576238 2.721008 40 H 7.600917 6.122090 5.853166 15.093024 4.741138 41 H 7.618098 5.378659 5.937733 14.050917 4.728058 42 H 6.403149 3.239100 2.152896 12.836424 4.033929 43 H 3.363211 7.399812 8.747858 7.766864 5.879751 44 H 7.109316 2.106054 2.153128 11.815284 5.000955 45 H 4.119026 8.312165 9.931784 5.643786 7.164711 46 H 2.457040 5.730364 7.888660 5.664870 4.831839 47 H 5.859344 9.680038 11.443559 3.498817 8.942903 48 H 4.855043 7.596737 9.742319 3.503369 7.229684 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958616 5.569067 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717982 8.379656 6.637364 4.749028 27 C 5.235703 5.800037 7.084966 5.411812 4.131519 28 C 7.387082 7.837570 9.481635 7.716437 5.997690 29 C 6.600337 7.063825 8.354733 6.686955 5.520034 30 C 7.569652 7.996584 9.478825 7.745894 6.328445 31 C 8.946677 9.316513 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415951 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.908000 8.652050 6.940956 4.881736 46 H 4.579955 5.191913 6.236094 4.654927 3.720348 47 H 8.327713 8.744636 10.467192 8.689945 6.895535 48 H 7.060017 7.484252 8.597881 7.016992 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352056 6.840914 4.573873 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299760 9.217416 25 C 4.956724 4.416602 7.272376 5.641806 5.158813 26 C 9.162227 9.209602 2.517896 10.531440 10.576826 27 C 8.138291 7.622347 2.489575 9.448132 8.999690 28 C 10.356835 10.203584 3.790191 11.719910 11.585261 29 C 9.459651 8.791316 3.771811 10.753237 10.159590 30 C 10.498891 10.024469 4.287608 11.829375 11.404247 31 C 11.845391 11.243216 5.719866 13.162128 12.614281 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027139 5.370722 4.181597 3.873807 37 H 4.567154 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420540 5.399416 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848149 4.977508 7.979141 6.432623 5.630218 45 H 9.289907 9.603799 2.749819 10.659578 10.943633 46 H 7.373682 6.661013 2.676363 8.640305 8.028275 47 H 11.289512 11.234503 4.665268 12.660544 12.614379 48 H 9.794303 8.868633 4.638838 11.034996 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934613 0.000000 26 C 8.868938 3.039611 11.152167 1.406588 9.066611 27 C 7.936403 3.785970 9.804169 1.406209 7.702156 28 C 9.889266 4.425659 12.257751 2.431607 9.869690 29 C 9.059446 4.970881 11.040477 2.431449 8.628011 30 C 9.982944 5.237013 12.215371 2.813405 9.676544 31 C 11.200040 6.645678 13.488120 4.245679 10.739943 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872678 6.152168 4.639156 3.882418 34 H 2.657685 4.647862 5.123996 6.047188 4.151559 35 H 6.444107 4.884758 5.766843 4.929722 6.572525 36 H 6.206067 5.795437 4.357344 6.425138 6.646284 37 H 7.052038 4.632482 5.965932 5.385463 7.644048 38 H 3.708980 5.719581 5.165676 5.633064 3.180315 39 H 4.731570 7.338949 3.378339 7.478494 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827952 9.486182 2.145993 9.897099 5.629580 42 H 1.080824 6.995117 5.199193 8.199057 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538012 44 H 3.141000 8.543576 6.308618 8.499106 1.081058 45 H 9.047022 2.742928 11.397147 2.166785 9.472327 46 H 7.318658 4.048891 8.898924 2.148983 6.977314 47 H 10.750898 5.085911 13.248467 3.414307 10.791242 48 H 9.363656 5.911743 11.191073 3.414182 8.700704 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155051 8.101099 7.537017 8.417767 33 H 5.737477 4.919893 6.828989 6.155782 7.016893 34 H 7.088889 6.485699 8.300296 7.790049 8.618191 35 H 6.265260 4.727618 7.209799 5.916503 7.067705 36 H 7.719042 6.400125 8.782342 7.643953 8.757383 37 H 6.542006 5.591788 7.647015 6.848322 7.788461 38 H 6.968484 5.261075 7.813477 6.331168 7.543007 39 H 8.871368 7.075456 9.757757 8.151952 9.444713 40 H 11.180758 10.266053 12.418312 11.598637 12.618270 41 H 11.281333 9.550885 12.218188 10.634126 11.930881 42 H 9.191320 8.490139 10.293131 9.670322 10.518884 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628236 8.115823 10.317764 8.917029 9.997322 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977618 2.631078 1.779306 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103284 2.482567 4.865171 4.903082 1.774249 38 H 8.706553 4.050764 2.605250 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562718 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078830 5.804859 6.626886 6.134029 5.586654 42 H 11.782953 4.949544 3.596887 2.559688 6.876188 43 H 6.654797 5.163670 4.723457 5.438741 5.937392 44 H 10.961300 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949269 7.117149 6.727727 46 H 4.607560 5.584864 4.428570 5.976707 3.873384 47 H 2.679847 8.980370 7.719609 9.141923 8.228035 48 H 2.681615 8.062943 6.639327 8.306949 6.133126 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305106 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386983 4.711028 43 H 6.827230 5.587351 6.720142 8.402111 9.377416 44 H 7.336352 8.394760 3.707971 4.753274 7.210394 45 H 8.027497 6.749908 7.501780 9.376938 11.219761 46 H 5.571660 4.982023 4.346199 6.057595 9.511334 47 H 9.767173 8.559471 8.845159 10.815278 13.320754 48 H 7.890386 7.263327 6.407454 8.122894 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916975 4.170808 9.359747 0.000000 45 H 11.718432 9.246706 2.269494 10.116261 0.000000 46 H 8.533410 7.936983 4.799433 7.367445 4.300682 47 H 13.268793 11.107472 4.719934 11.245549 2.456075 48 H 10.577488 10.065064 6.354228 8.869301 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063162855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000218 -0.000001132 -0.000000748 2 9 0.000000183 -0.000001126 -0.000000237 3 9 0.000000058 0.000000004 -0.000000094 4 8 -0.000000095 0.000000470 0.000000189 5 7 -0.000000168 -0.000000562 0.000001130 6 7 0.000000080 0.000000008 -0.000000406 7 7 -0.000000230 0.000000095 0.000001270 8 7 -0.000000230 -0.000000719 0.000001898 9 7 -0.000000205 0.000001507 0.000000079 10 6 0.000000063 -0.000000088 0.000000012 11 6 0.000000146 -0.000000188 -0.000000603 12 6 0.000000017 -0.000000630 0.000000467 13 6 0.000000051 -0.000000052 0.000000010 14 6 0.000000179 0.000000338 -0.000001071 15 6 0.000000291 -0.000000300 -0.000000722 16 6 0.000000035 -0.000000590 -0.000000130 17 6 -0.000000128 0.000000490 0.000000021 18 6 0.000000080 -0.000000213 -0.000000668 19 6 0.000000066 -0.000000567 -0.000000237 20 6 -0.000000104 0.000000499 0.000000092 21 6 -0.000000270 -0.000000745 0.000001428 22 6 0.000000250 -0.000000860 -0.000000727 23 6 0.000000030 -0.000000021 -0.000000057 24 6 0.000000053 0.000000111 -0.000000408 25 6 -0.000000447 -0.000000035 0.000001983 26 6 0.000000108 -0.000000106 -0.000000509 27 6 -0.000000066 0.000000718 -0.000000210 28 6 0.000000032 0.000000239 -0.000000366 29 6 -0.000000121 0.000001076 -0.000000078 30 6 -0.000000052 0.000000846 -0.000000160 31 6 -0.000000079 0.000001230 -0.000000061 32 1 0.000000215 -0.000000600 -0.000000784 33 1 -0.000000033 -0.000000544 0.000000520 34 1 0.000000034 -0.000001044 0.000000342 35 1 0.000000095 0.000000762 -0.000000916 36 1 0.000000155 0.000000452 -0.000001102 37 1 0.000000272 0.000000237 -0.000001526 38 1 -0.000000196 0.000000542 0.000000662 39 1 -0.000000122 0.000000900 0.000000199 40 1 0.000000185 -0.000000981 -0.000000301 41 1 -0.000000130 0.000000934 0.000000165 42 1 -0.000000094 -0.000001356 0.000001277 43 1 0.000000316 -0.000001180 -0.000000731 44 1 -0.000000465 0.000000247 0.000002254 45 1 0.000000190 -0.000000566 -0.000000641 46 1 -0.000000061 0.000000893 -0.000000142 47 1 0.000000080 0.000000069 -0.000000427 48 1 -0.000000189 0.000001540 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002254 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000025 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -1.86D-11 DEPred=-7.04D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00242 0.00318 0.00484 0.00599 Eigenvalues --- 0.00718 0.00956 0.01219 0.01412 0.01460 Eigenvalues --- 0.01750 0.01829 0.01916 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02190 0.02197 Eigenvalues --- 0.02203 0.02228 0.02234 0.02260 0.02378 Eigenvalues --- 0.02445 0.02586 0.02857 0.03034 0.03812 Eigenvalues --- 0.04753 0.04884 0.05191 0.05527 0.05600 Eigenvalues --- 0.05612 0.05824 0.05946 0.06430 0.07122 Eigenvalues --- 0.07944 0.08129 0.08265 0.09409 0.12339 Eigenvalues --- 0.14091 0.15100 0.15243 0.15972 0.15993 Eigenvalues --- 0.16002 0.16005 0.16007 0.16010 0.16013 Eigenvalues --- 0.16015 0.16090 0.16123 0.16316 0.17312 Eigenvalues --- 0.18164 0.18696 0.19925 0.20694 0.21961 Eigenvalues --- 0.22376 0.22679 0.22999 0.23943 0.24058 Eigenvalues --- 0.24163 0.24433 0.24787 0.24940 0.25020 Eigenvalues --- 0.25220 0.25597 0.25767 0.26142 0.26501 Eigenvalues --- 0.27063 0.27557 0.28230 0.29155 0.30804 Eigenvalues --- 0.31663 0.31958 0.32966 0.34263 0.34432 Eigenvalues --- 0.34537 0.34662 0.34716 0.34842 0.35195 Eigenvalues --- 0.35273 0.35438 0.35485 0.35530 0.35564 Eigenvalues --- 0.35640 0.35726 0.35786 0.35999 0.36111 Eigenvalues --- 0.36181 0.40551 0.40959 0.41529 0.41935 Eigenvalues --- 0.42369 0.42996 0.43996 0.44339 0.45444 Eigenvalues --- 0.45664 0.46174 0.46624 0.46935 0.47136 Eigenvalues --- 0.47285 0.48025 0.49325 0.49543 0.50938 Eigenvalues --- 0.51493 0.53090 0.53529 0.54825 0.59478 Eigenvalues --- 0.62411 0.63658 1.25503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-7.85445710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58981 0.41019 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.911744D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798314 2.573600 2 9 0 -3.572329 -1.095905 1.759671 3 9 0 -7.055160 -1.116414 -1.391832 4 8 0 -0.881663 0.251764 -1.296564 5 7 0 -2.100865 2.061816 0.695094 6 7 0 1.546230 -1.029831 0.246299 7 7 0 -1.783325 2.763934 -0.428294 8 7 0 -3.431127 3.812777 0.715470 9 7 0 8.647341 1.037876 -1.643444 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586821 0.253546 12 6 0 -1.421192 0.808186 0.996139 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554461 -0.941464 15 6 0 0.474557 -1.415531 0.869731 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549151 -0.280415 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327561 -1.112583 0.206104 20 6 0 -4.888646 -0.493088 -2.102011 21 6 0 -3.084931 2.704288 1.356071 22 6 0 2.416299 -1.385622 2.367690 23 6 0 -5.756777 -0.905730 -1.099520 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611856 3.799153 -0.368156 26 6 0 5.139256 -0.614035 1.258910 27 6 0 4.010805 -0.107264 -0.819303 28 6 0 6.345906 -0.201186 0.711863 29 6 0 5.213343 0.307457 -1.376598 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691123 -1.182597 32 1 0 -1.540982 -2.026095 1.019283 33 1 0 -0.359508 1.019338 1.139401 34 1 0 -1.841211 0.425661 1.925553 35 1 0 -0.158877 -2.148442 -1.712436 36 1 0 -1.805013 -2.721182 -1.371813 37 1 0 -0.415313 -3.518360 -0.614471 38 1 0 -1.052802 1.212436 -1.364472 39 1 0 -2.850139 0.033510 -2.542591 40 1 0 -6.007877 -1.435810 0.984258 41 1 0 -5.258276 -0.344639 -3.109982 42 1 0 -3.504672 2.338151 2.282323 43 1 0 3.104593 -1.445414 3.197568 44 1 0 -2.617169 4.566069 -1.130061 45 1 0 5.127256 -0.977153 2.280964 46 1 0 3.098133 -0.075129 -1.402088 47 1 0 7.255173 -0.238659 1.301731 48 1 0 5.246830 0.666031 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155357 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149219 4.802187 7 N 6.021775 4.783941 6.616475 2.806757 1.362279 8 N 7.242199 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851587 9.567666 11.047224 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743289 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330733 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040744 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194646 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182516 5.224101 6.603764 25 C 7.163259 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597842 7.739343 27 C 4.998041 8.070467 11.126623 4.928785 6.659641 28 C 6.106560 10.013481 13.596019 7.515098 8.744678 29 C 6.318788 9.433644 12.350862 6.095786 7.801751 30 C 6.798241 10.333819 13.540945 7.306321 8.779786 31 C 8.226542 11.725276 14.803640 8.529974 10.010767 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478418 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806423 4.633744 7.103604 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943786 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838932 11.153089 6.242425 6.757206 44 H 8.098455 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715998 12.724782 7.100426 7.999753 46 H 4.926663 7.452098 10.206553 3.994592 5.999523 47 H 6.805867 10.871034 14.588055 8.555685 9.653789 48 H 7.141062 9.908679 12.471237 6.240741 8.094089 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642117 12.615623 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533396 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012515 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870974 4.801306 5.348180 13.630007 3.857804 21 C 6.051685 2.209456 1.326262 12.223757 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700527 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662784 4.163408 26 C 3.756075 7.885395 9.661442 4.843462 6.865996 27 C 2.839149 6.478318 8.550123 4.846444 5.619280 28 C 4.892882 8.727903 10.568931 3.518430 7.961463 29 C 4.227275 7.475755 9.559858 3.520946 6.910810 30 C 5.089623 8.551521 10.529236 2.596307 7.988909 31 C 6.487794 9.674370 11.654771 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426977 2.165717 34 H 4.051309 3.318353 3.932517 11.096047 2.198730 35 H 2.827601 5.330975 7.220698 9.365195 2.846585 36 H 4.087761 5.565716 7.049370 11.111076 2.785710 37 H 3.283497 6.432211 8.038001 10.195577 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313819 3.614355 5.023482 11.576238 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618098 5.378658 5.937733 14.050918 4.728058 42 H 6.403148 3.239100 2.152896 12.836424 4.033929 43 H 3.363211 7.399813 8.747859 7.766865 5.879751 44 H 7.109315 2.106054 2.153127 11.815283 5.000955 45 H 4.119027 8.312156 9.931774 5.643786 7.164708 46 H 2.457039 5.730373 7.888669 5.664870 4.831842 47 H 5.859345 9.680030 11.443550 3.498817 8.942901 48 H 4.855042 7.596744 9.742326 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637366 4.749028 27 C 5.235703 5.800040 7.084967 5.411810 4.131519 28 C 7.387082 7.837567 9.481634 7.716440 5.997690 29 C 6.600337 7.063827 8.354734 6.686953 5.520034 30 C 7.569652 7.996584 9.478825 7.745894 6.328445 31 C 8.946677 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907994 8.652048 6.940960 4.881737 46 H 4.579954 5.191919 6.236096 4.654923 3.720348 47 H 8.327713 8.744631 10.467190 8.689948 6.895535 48 H 7.060017 7.484257 8.597883 7.016989 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573874 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641807 5.158814 26 C 9.162226 9.209601 2.517896 10.531439 10.576826 27 C 8.138292 7.622348 2.489575 9.448133 8.999691 28 C 10.356834 10.203583 3.790191 11.719909 11.585261 29 C 9.459652 8.791317 3.771811 10.753238 10.159591 30 C 10.498891 10.024469 4.287608 11.829375 11.404247 31 C 11.845391 11.243216 5.719866 13.162128 12.614281 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567154 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420540 5.399415 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289905 9.603798 2.749820 10.659577 10.943632 46 H 7.373684 6.661015 2.676362 8.640307 8.028276 47 H 11.289511 11.234502 4.665268 12.660543 12.614378 48 H 9.794305 8.868634 4.638838 11.034997 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808634 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934611 0.000000 26 C 8.868933 3.039611 11.152167 1.406588 9.066605 27 C 7.936407 3.785970 9.804169 1.406209 7.702160 28 C 9.889260 4.425659 12.257750 2.431607 9.869684 29 C 9.059450 4.970882 11.040477 2.431449 8.628015 30 C 9.982943 5.237013 12.215371 2.813405 9.676542 31 C 11.200039 6.645678 13.488120 4.245679 10.739942 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872678 6.152168 4.639155 3.882418 34 H 2.657685 4.647862 5.123996 6.047188 4.151559 35 H 6.444107 4.884758 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052039 4.632482 5.965932 5.385464 7.644048 38 H 3.708979 5.719581 5.165676 5.633064 3.180315 39 H 4.731570 7.338949 3.378339 7.478494 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384890 41 H 5.827952 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995117 5.199193 8.199057 3.155421 43 H 7.676024 1.079824 9.863068 2.953293 8.538013 44 H 3.141000 8.543576 6.308618 8.499104 1.081058 45 H 9.047013 2.742928 11.397147 2.166785 9.472317 46 H 7.318666 4.048891 8.898926 2.148982 6.977324 47 H 10.750890 5.085911 13.248466 3.414307 10.791233 48 H 9.363663 5.911744 11.191074 3.414182 8.700711 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737473 4.919897 6.828985 6.155785 7.016892 34 H 7.088885 6.485702 8.300293 7.790051 8.618191 35 H 6.265263 4.727615 7.209802 5.916501 7.067705 36 H 7.719044 6.400123 8.782344 7.643952 8.757383 37 H 6.542010 5.591785 7.647018 6.848320 7.788461 38 H 6.968481 5.261078 7.813474 6.331170 7.543007 39 H 8.871368 7.075457 9.757756 8.151953 9.444713 40 H 11.180757 10.266054 12.418311 11.598638 12.618270 41 H 11.281333 9.550886 12.218188 10.634127 11.930881 42 H 9.191315 8.490143 10.293127 9.670326 10.518883 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628229 8.115827 10.317758 8.917033 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562719 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078830 5.804860 6.626886 6.134029 5.586654 42 H 11.782952 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438742 5.937392 44 H 10.961299 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949262 7.117143 6.727731 46 H 4.607560 5.584863 4.428578 5.976713 3.873378 47 H 2.679847 8.980371 7.719603 9.141918 8.228039 48 H 2.681615 8.062942 6.639332 8.306953 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587350 6.720143 8.402112 9.377417 44 H 7.336352 8.394760 3.707971 4.753273 7.210395 45 H 8.027501 6.749915 7.501775 9.376937 11.219759 46 H 5.571656 4.982016 4.346205 6.057597 9.511336 47 H 9.767176 8.559476 8.845155 10.815277 13.320753 48 H 7.890383 7.263323 6.407458 8.122895 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916975 4.170808 9.359747 0.000000 45 H 11.718432 9.246697 2.269493 10.116250 0.000000 46 H 8.533411 7.936991 4.799434 7.367455 4.300682 47 H 13.268792 11.107464 4.719934 11.245539 2.456075 48 H 10.577489 10.065070 6.354229 8.869309 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062919979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3461 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000001179 -0.000000666 2 9 0.000000203 -0.000001125 -0.000000213 3 9 0.000000130 0.000000014 -0.000000076 4 8 -0.000000063 0.000000423 0.000000184 5 7 -0.000000156 -0.000000708 0.000001284 6 7 0.000000059 -0.000000043 -0.000000272 7 7 -0.000000121 0.000000203 0.000001034 8 7 -0.000000061 -0.000000876 0.000001844 9 7 -0.000000150 0.000001524 0.000000054 10 6 0.000000117 -0.000000103 -0.000000023 11 6 0.000000159 -0.000000212 -0.000000586 12 6 0.000000049 -0.000000732 0.000000458 13 6 0.000000123 -0.000000021 0.000000071 14 6 0.000000198 0.000000361 -0.000001067 15 6 0.000000450 -0.000000223 -0.000000860 16 6 -0.000000081 -0.000000623 -0.000000078 17 6 -0.000000200 0.000000496 -0.000000091 18 6 -0.000000076 -0.000000190 -0.000000949 19 6 0.000000065 -0.000000554 -0.000000287 20 6 -0.000000149 0.000000481 0.000000128 21 6 -0.000000483 -0.000000455 0.000001400 22 6 0.000000325 -0.000000842 -0.000000670 23 6 0.000000010 -0.000000023 -0.000000065 24 6 0.000000069 0.000000116 -0.000000389 25 6 -0.000000638 0.000000031 0.000002149 26 6 0.000000182 -0.000000103 -0.000000520 27 6 -0.000000036 0.000000748 -0.000000244 28 6 0.000000073 0.000000299 -0.000000558 29 6 0.000000041 0.000001089 0.000000019 30 6 0.000000008 0.000000866 -0.000000186 31 6 -0.000000413 0.000001117 0.000000093 32 1 0.000000189 -0.000000604 -0.000000777 33 1 0.000000000 -0.000000527 0.000000521 34 1 0.000000014 -0.000001047 0.000000372 35 1 0.000000086 0.000000755 -0.000000907 36 1 0.000000143 0.000000451 -0.000001103 37 1 0.000000267 0.000000248 -0.000001526 38 1 -0.000000219 0.000000579 0.000000664 39 1 -0.000000100 0.000000904 0.000000191 40 1 0.000000196 -0.000000976 -0.000000308 41 1 -0.000000114 0.000000933 0.000000174 42 1 -0.000000062 -0.000001384 0.000001265 43 1 0.000000349 -0.000001182 -0.000000667 44 1 -0.000000437 0.000000197 0.000002266 45 1 0.000000187 -0.000000593 -0.000000635 46 1 -0.000000059 0.000000907 -0.000000120 47 1 0.000000039 0.000000042 -0.000000438 48 1 -0.000000214 0.000001542 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002266 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000059 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= 2.73D-12 DEPred=-1.91D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00243 0.00301 0.00479 0.00613 Eigenvalues --- 0.00711 0.00957 0.01229 0.01413 0.01460 Eigenvalues --- 0.01751 0.01836 0.01918 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02190 0.02198 Eigenvalues --- 0.02203 0.02228 0.02234 0.02260 0.02384 Eigenvalues --- 0.02445 0.02583 0.02855 0.03046 0.03811 Eigenvalues --- 0.04759 0.04887 0.05192 0.05527 0.05603 Eigenvalues --- 0.05610 0.05826 0.05973 0.06426 0.07134 Eigenvalues --- 0.07989 0.08126 0.08274 0.09421 0.12372 Eigenvalues --- 0.14106 0.15166 0.15281 0.15964 0.15991 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16014 Eigenvalues --- 0.16030 0.16100 0.16119 0.16306 0.17318 Eigenvalues --- 0.18163 0.18741 0.20033 0.20914 0.21968 Eigenvalues --- 0.22381 0.22693 0.23044 0.23959 0.24091 Eigenvalues --- 0.24179 0.24429 0.24769 0.24919 0.25016 Eigenvalues --- 0.25209 0.25621 0.25766 0.26160 0.26492 Eigenvalues --- 0.27035 0.27545 0.28232 0.29148 0.30813 Eigenvalues --- 0.31724 0.31944 0.33194 0.34387 0.34442 Eigenvalues --- 0.34537 0.34661 0.34713 0.34861 0.35193 Eigenvalues --- 0.35269 0.35438 0.35480 0.35529 0.35581 Eigenvalues --- 0.35640 0.35727 0.35787 0.36006 0.36129 Eigenvalues --- 0.36251 0.40477 0.40977 0.41477 0.41936 Eigenvalues --- 0.42342 0.43002 0.44002 0.44422 0.45417 Eigenvalues --- 0.45653 0.46187 0.46740 0.46982 0.47137 Eigenvalues --- 0.47331 0.48036 0.49263 0.49493 0.51161 Eigenvalues --- 0.51489 0.53054 0.53519 0.54817 0.59491 Eigenvalues --- 0.62860 0.63718 1.25523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.17587873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.97887480D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09990 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78592 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 0.00000 0.00000 -0.00000 -0.00000 1.09304 D12 -3.13156 0.00000 0.00000 -0.00000 -0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11963 D14 -2.07550 0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 -0.00000 0.00000 -0.00000 -0.00000 -0.01691 D16 -0.00415 0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 0.00000 0.00000 -0.00000 -0.00000 0.00395 D23 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D24 0.00535 0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 -0.00000 0.00000 -0.00000 -0.00000 -0.00777 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90958 0.00000 0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 0.00000 0.00000 -0.00000 -0.00000 -2.97311 D33 -2.97728 -0.00000 0.00000 -0.00000 -0.00000 -2.97728 D34 -0.80531 -0.00000 0.00000 -0.00000 -0.00000 -0.80531 D35 1.24238 -0.00000 0.00000 -0.00000 -0.00000 1.24237 D36 1.18469 0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92652 -0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87884 0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.15574 0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 -0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 -0.00000 -0.00000 -1.03033 D63 1.96595 0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 0.00000 0.00000 -0.00000 -0.00000 0.97382 D67 -0.07132 0.00000 0.00000 0.00000 0.00000 -0.07132 D68 3.03378 0.00000 0.00000 0.00000 0.00000 3.03378 D69 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13608 0.00000 0.00000 -0.00000 -0.00000 3.13608 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D78 0.00277 -0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -3.05832 0.00000 0.00000 0.00005 0.00005 -3.05828 D90 0.08419 0.00000 0.00000 0.00005 0.00005 0.08424 D91 0.08755 0.00000 0.00000 0.00005 0.00005 0.08760 D92 -3.05312 0.00000 0.00000 0.00005 0.00005 -3.05307 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13128 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 0.00000 0.00000 -0.00000 -0.00000 3.13322 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00134 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.734701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798301 2.573609 2 9 0 -3.572332 -1.095894 1.759674 3 9 0 -7.055155 -1.116422 -1.391837 4 8 0 -0.881660 0.251760 -1.296562 5 7 0 -2.100866 2.061819 0.695088 6 7 0 1.546230 -1.029832 0.246303 7 7 0 -1.783326 2.763933 -0.428303 8 7 0 -3.431132 3.812777 0.715455 9 7 0 8.647338 1.037881 -1.643445 10 6 0 -1.568005 -0.225720 -0.156626 11 6 0 -0.895568 -1.586820 0.253555 12 6 0 -1.421192 0.808190 0.996137 13 6 0 -3.056804 -0.467989 -0.479437 14 6 0 -0.814545 -2.554466 -0.941449 15 6 0 0.474558 -1.415528 0.869739 16 6 0 -3.985491 -0.887737 0.477582 17 6 0 -3.549146 -0.280424 -1.777050 18 6 0 2.658456 -1.001094 1.070197 19 6 0 -5.327561 -1.112581 0.206103 20 6 0 -4.888641 -0.493099 -2.102015 21 6 0 -3.084935 2.704291 1.356061 22 6 0 2.416301 -1.385611 2.367696 23 6 0 -5.756774 -0.905736 -1.099523 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611860 3.799151 -0.368170 26 6 0 5.139266 -0.614085 1.258892 27 6 0 4.010795 -0.107217 -0.819286 28 6 0 6.345915 -0.201234 0.711845 29 6 0 5.213332 0.307506 -1.376582 30 6 0 6.392703 0.264632 -0.614117 31 6 0 7.636223 0.691126 -1.182598 32 1 0 -1.540983 -2.026089 1.019294 33 1 0 -0.359508 1.019344 1.139398 34 1 0 -1.841210 0.425669 1.925553 35 1 0 -0.158878 -2.148452 -1.712424 36 1 0 -1.805014 -2.721189 -1.371798 37 1 0 -0.415314 -3.518363 -0.614452 38 1 0 -1.052802 1.212430 -1.364476 39 1 0 -2.850133 0.033496 -2.542593 40 1 0 -6.007879 -1.435803 0.984257 41 1 0 -5.258268 -0.344657 -3.109988 42 1 0 -3.504675 2.338156 2.282313 43 1 0 3.104595 -1.445394 3.197574 44 1 0 -2.617173 4.566064 -1.130078 45 1 0 5.127273 -0.977246 2.280931 46 1 0 3.098115 -0.075046 -1.402058 47 1 0 7.255190 -0.238745 1.301698 48 1 0 5.246811 0.666118 -2.399620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457590 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674960 4.289110 6.324005 0.000000 5 N 5.155357 3.642761 6.245114 2.954563 0.000000 6 N 2.575861 5.338008 8.756416 3.149215 4.802189 7 N 6.021775 4.783937 6.616475 2.806758 1.362279 8 N 7.242199 5.020496 6.470798 4.819633 2.199063 9 N 9.388161 12.862914 15.851581 9.567660 11.047220 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392895 2.404876 3.867849 12 C 3.743288 2.972529 6.414678 2.420161 1.457454 13 C 5.060680 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126608 6.419972 2.829401 5.063888 15 C 1.768499 4.155896 7.867704 3.051562 4.330733 16 C 5.261373 1.363008 3.601369 3.752307 3.506993 17 C 6.304471 3.629593 3.624828 2.762168 3.700686 18 C 2.554217 6.269537 10.021435 4.438875 5.672151 19 C 6.561752 2.344075 2.353298 4.887276 4.552744 20 C 7.443159 4.124157 2.363613 4.154451 4.703518 21 C 6.040744 3.852514 6.157227 4.231517 1.348350 22 C 1.725421 6.026388 10.193872 5.194643 5.923444 23 C 7.528238 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645594 11.182513 5.224096 6.603766 25 C 7.163258 5.423254 6.704746 4.054564 2.099989 26 C 4.729097 8.739271 12.489300 6.597847 7.739370 27 C 4.998041 8.070461 11.126615 4.928770 6.659613 28 C 6.106559 10.013491 13.596019 7.515101 8.744701 29 C 6.318788 9.433638 12.350854 6.095772 7.801725 30 C 6.798239 10.333821 13.540940 7.306316 8.779784 31 C 8.226540 11.725277 14.803635 8.529968 10.010764 32 H 2.780860 2.353679 6.086636 3.314588 4.138788 33 H 3.351899 3.896308 7.469963 2.606862 2.077618 34 H 3.478417 2.310726 6.369328 3.366453 2.063602 35 H 4.396069 4.981467 6.980437 2.540938 5.224347 36 H 4.792159 3.946025 5.489960 3.113947 5.218880 37 H 3.806423 4.633746 7.103601 3.859609 5.974480 38 H 5.276015 4.629979 6.438365 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339897 3.893337 40 H 6.955279 2.578507 2.616221 5.859021 5.251831 41 H 8.399980 5.207719 2.603164 4.774822 5.498992 42 H 5.943785 3.474252 6.167608 4.903224 2.136897 43 H 2.457795 6.838937 11.153091 6.242421 6.757204 44 H 8.098454 6.428122 7.214904 4.653272 3.141503 45 H 4.459625 8.716015 12.724785 7.100436 7.999800 46 H 4.926662 7.452084 10.206540 3.994564 5.999468 47 H 6.805866 10.871048 14.588057 8.555692 9.653825 48 H 7.141061 9.908668 12.471225 6.240720 8.094045 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642113 12.615621 0.000000 10 C 3.241513 3.009684 4.532243 10.400026 0.000000 11 C 2.504529 4.492449 5.983150 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474145 4.460140 11.857888 1.542539 14 C 3.050987 5.430214 7.080512 10.145195 2.570352 15 C 1.298428 4.924515 6.527893 8.895484 2.577039 16 C 5.538377 4.359456 4.739065 12.953576 2.585484 17 C 5.533392 3.768998 4.793830 12.268252 2.560017 18 C 1.384440 6.012517 7.770604 6.883893 4.468700 19 C 6.874406 5.290693 5.302361 14.259843 3.879737 20 C 6.870971 4.801307 5.348181 13.630000 3.857804 21 C 6.051687 2.209457 1.326262 12.223755 3.629636 22 C 2.320325 6.532472 7.996600 7.796690 4.857185 23 C 7.427013 5.450257 5.564812 14.544825 4.347099 24 C 2.462242 6.700529 8.589663 5.409709 5.570158 25 C 6.402059 1.327313 1.358541 11.662781 4.163408 26 C 3.756074 7.885424 9.661477 4.843462 6.866003 27 C 2.839151 6.478287 8.550091 4.846444 5.619268 28 C 4.892881 8.727927 10.568961 3.518429 7.961468 29 C 4.227277 7.475726 9.559827 3.520946 6.910800 30 C 5.089623 8.551519 10.529237 2.596307 7.988906 31 C 6.487794 9.674367 11.654769 1.164033 9.306505 32 H 3.334805 5.009848 6.144700 10.967223 2.150546 33 H 2.937443 2.743818 4.173473 9.426973 2.165716 34 H 4.051310 3.318354 3.932518 11.096044 2.198731 35 H 2.827599 5.330977 7.220699 9.365197 2.846585 36 H 4.087759 5.565718 7.049369 11.111078 2.785711 37 H 3.283495 6.432212 8.037999 10.195580 3.518494 38 H 3.791743 1.953777 4.091988 9.705720 1.947463 39 H 5.313814 3.614358 5.023485 11.576229 2.721008 40 H 7.600918 6.122088 5.853159 15.093022 4.741139 41 H 7.618093 5.378660 5.937735 14.050909 4.728058 42 H 6.403149 3.239100 2.152896 12.836422 4.033928 43 H 3.363212 7.399810 8.747857 7.766861 5.879749 44 H 7.109317 2.106054 2.153127 11.815279 5.000955 45 H 4.119023 8.312205 9.931834 5.643786 7.164721 46 H 2.457043 5.730311 7.888605 5.664870 4.831820 47 H 5.859343 9.680069 11.443600 3.498817 8.942910 48 H 4.855045 7.596693 9.742271 3.503368 7.229669 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853120 4.508258 17 C 3.587688 3.661125 1.400493 3.653428 4.948145 18 C 3.693381 4.463465 5.945567 4.303652 2.231894 19 C 4.457546 4.424165 2.458007 4.874754 5.847801 20 C 4.763357 4.828572 2.447247 4.711094 6.200491 21 C 4.941911 2.548095 3.665133 6.171527 5.466205 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091761 5.111420 2.804633 5.212382 6.554951 24 C 4.958615 5.569068 7.078227 5.360963 3.596194 25 C 5.686904 3.496408 4.291717 6.627777 6.184760 26 C 6.194847 6.717999 8.379660 6.637352 4.749026 27 C 5.235705 5.800018 7.084957 5.411826 4.131520 28 C 7.387080 7.837583 9.481637 7.716428 5.997689 29 C 6.600339 7.063808 8.354724 6.686967 5.520035 30 C 7.569651 7.996582 9.478822 7.745895 6.328444 31 C 8.946677 9.316509 10.778628 9.055799 7.742062 32 H 1.093561 2.836904 2.640376 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839061 4.260862 3.141262 35 H 2.173296 4.203744 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761002 3.798056 3.772361 39 H 3.776797 3.894180 2.133264 3.661260 4.979683 40 H 5.166475 5.106207 3.433352 5.650705 6.483480 41 H 5.647083 5.736939 3.432412 5.415948 7.060473 42 H 5.131154 2.887205 3.962613 6.447263 5.649761 43 H 4.968757 5.514318 7.241448 5.806997 3.512379 44 H 6.537304 4.480265 5.094928 7.347584 7.024065 45 H 6.384078 6.908029 8.652058 6.940934 4.881733 46 H 4.579958 5.191876 6.236078 4.654954 3.720350 47 H 8.327710 8.744657 10.467197 8.689930 6.895533 48 H 7.060020 7.484224 8.597868 7.017012 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867351 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805968 4.352057 6.840917 4.573870 5.043307 22 C 6.693531 7.347579 1.374771 8.044528 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846103 1.474391 9.299760 9.217412 25 C 4.956720 4.416602 7.272378 5.641802 5.158814 26 C 9.162234 9.209602 2.517896 10.531445 10.576826 27 C 8.138284 7.622337 2.489575 9.448125 8.999681 28 C 10.356839 10.203583 3.790191 11.719913 11.585259 29 C 9.459645 8.791306 3.771810 10.753230 10.159581 30 C 10.498890 10.024463 4.287607 11.829373 11.404241 31 C 11.845389 11.243210 5.719865 13.162125 12.614275 32 H 2.750440 3.860000 4.323019 3.979189 4.826949 33 H 4.150026 4.513187 3.632501 5.486137 5.771247 34 H 2.901654 4.138222 4.797321 4.180594 5.133447 35 H 4.585684 3.871385 4.122716 5.609729 5.026194 36 H 3.396503 3.027137 5.370720 4.181594 3.873804 37 H 4.567154 4.653686 4.315408 5.530938 5.601404 38 H 4.050253 2.937783 4.959916 5.113312 4.262213 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727550 4.830876 7.113650 4.420537 5.399417 43 H 7.614372 8.389059 2.218597 8.953263 9.637652 44 H 5.848145 4.977508 7.979143 6.432619 5.630218 45 H 9.289917 9.603802 2.749819 10.659587 10.943635 46 H 7.373669 6.660997 2.676362 8.640294 8.028261 47 H 11.289520 11.234505 4.665268 12.660550 12.614380 48 H 9.794293 8.868619 4.638837 11.034986 10.205868 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118683 8.891066 0.000000 24 C 7.808638 2.546141 9.845981 0.000000 25 C 2.096542 7.723284 5.706253 7.934615 0.000000 26 C 8.868965 3.039611 11.152169 1.406588 9.066638 27 C 7.936378 3.785968 9.804161 1.406209 7.702127 28 C 9.889288 4.425659 12.257751 2.431607 9.869713 29 C 9.059423 4.970879 11.040469 2.431449 8.627984 30 C 9.982943 5.237011 12.215367 2.813405 9.676542 31 C 11.200037 6.645676 13.488115 4.245678 10.739940 32 H 4.987353 4.229480 4.849482 5.704779 6.083194 33 H 3.211533 3.872678 6.152170 4.639157 3.882419 34 H 2.657685 4.647862 5.123999 6.047189 4.151559 35 H 6.444107 4.884757 5.766839 4.929721 6.572527 36 H 6.206065 5.795436 4.357340 6.425137 6.646284 37 H 7.052037 4.632481 5.965930 5.385462 7.644049 38 H 3.708980 5.719580 5.165674 5.633063 3.180316 39 H 4.731573 7.338946 3.378339 7.478488 4.354887 40 H 5.081557 8.537168 2.164755 10.008285 6.384884 41 H 5.827954 9.486180 2.145993 9.897094 5.629581 42 H 1.080824 6.995119 5.199193 8.199060 3.155421 43 H 7.676023 1.079824 9.863069 2.953292 8.538011 44 H 3.141000 8.543577 6.308615 8.499108 1.081058 45 H 9.047069 2.742929 11.397152 2.166785 9.472374 46 H 7.318609 4.048889 8.898912 2.148982 6.977258 47 H 10.750934 5.085911 13.248470 3.414307 10.791280 48 H 9.363615 5.911741 11.191062 3.414182 8.700655 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728169 3.730023 2.459698 2.460730 1.432274 32 H 6.832049 6.155054 8.101098 7.537019 8.417768 33 H 5.737497 4.919871 6.829005 6.155762 7.016891 34 H 7.088905 6.485682 8.300308 7.790033 8.618189 35 H 6.265248 4.727632 7.209790 5.916516 7.067706 36 H 7.719031 6.400137 8.782334 7.643965 8.757384 37 H 6.541988 5.591808 7.647001 6.848341 7.788463 38 H 6.968495 5.261056 7.813486 6.331151 7.543004 39 H 8.871366 7.075445 9.757754 8.151940 9.444705 40 H 11.180764 10.266048 12.418317 11.598632 12.618269 41 H 11.281330 9.550875 12.218185 10.634116 11.930873 42 H 9.191346 8.490116 10.293153 9.670300 10.518884 43 H 2.930776 4.329791 4.270005 5.333136 5.316468 44 H 9.628263 8.115793 10.317788 8.916999 9.997319 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268787 0.000000 34 H 9.977615 2.631075 1.779307 0.000000 35 H 8.313093 3.063898 4.267092 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558130 1.775899 37 H 9.103287 2.482567 4.865171 4.903080 1.774249 38 H 8.706548 4.050764 2.605250 3.473452 3.495096 39 H 10.594608 4.317731 4.553259 4.597397 3.562713 40 H 13.977861 4.505866 6.160837 4.659640 6.480028 41 H 13.078821 5.804859 6.626887 6.134033 5.586648 42 H 11.782951 4.949539 3.596888 2.559688 6.876186 43 H 6.654794 5.163672 4.723455 5.438741 5.937392 44 H 10.961296 7.016727 4.777740 5.204024 7.174054 45 H 4.590678 6.867128 5.949305 7.117178 6.727704 46 H 4.607559 5.584868 4.428526 5.976675 3.873415 47 H 2.679846 8.980368 7.719634 9.141943 8.228020 48 H 2.681614 8.062946 6.639295 8.306924 6.133149 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170382 4.718239 2.451172 0.000000 40 H 4.986711 6.178164 6.089538 4.956700 0.000000 41 H 4.538080 6.305102 4.812201 2.502809 4.302947 42 H 6.468257 7.227325 4.536299 5.386985 4.711024 43 H 6.827230 5.587352 6.720140 8.402108 9.377422 44 H 7.336353 8.394761 3.707972 4.753277 7.210388 45 H 8.027476 6.749873 7.501800 9.376939 11.219771 46 H 5.571684 4.982062 4.346161 6.057578 9.511324 47 H 9.767159 8.559448 8.845175 10.815278 13.320762 48 H 7.890406 7.263358 6.407426 8.122878 11.938876 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670424 0.000000 44 H 5.916976 4.170808 9.359745 0.000000 45 H 11.718432 9.246752 2.269499 10.116309 0.000000 46 H 8.533396 7.936938 4.799429 7.367386 4.300681 47 H 13.268791 11.107508 4.719935 11.245588 2.456076 48 H 10.577475 10.065025 6.354224 8.869248 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065410791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1532. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000518 -0.000001014 -0.000000954 2 9 0.000000145 -0.000001104 -0.000000314 3 9 -0.000000228 -0.000000036 -0.000000172 4 8 -0.000000192 0.000000553 0.000000182 5 7 -0.000000364 -0.000000210 0.000000915 6 7 0.000000033 0.000000015 -0.000000574 7 7 -0.000000375 -0.000000111 0.000001709 8 7 -0.000000627 -0.000000429 0.000002020 9 7 -0.000000273 0.000001490 0.000000104 10 6 -0.000000124 -0.000000131 0.000000157 11 6 0.000000088 -0.000000125 -0.000000680 12 6 -0.000000066 -0.000000469 0.000000425 13 6 -0.000000148 -0.000000115 -0.000000151 14 6 0.000000124 0.000000306 -0.000001064 15 6 -0.000000135 -0.000000424 -0.000000579 16 6 0.000000433 -0.000000497 -0.000000251 17 6 0.000000070 0.000000494 0.000000325 18 6 0.000000478 -0.000000250 0.000000021 19 6 -0.000000031 -0.000000598 -0.000000187 20 6 0.000000003 0.000000548 -0.000000006 21 6 0.000000300 -0.000001317 0.000001447 22 6 0.000000158 -0.000000923 -0.000000770 23 6 0.000000217 -0.000000007 0.000000065 24 6 0.000000052 0.000000114 -0.000000424 25 6 -0.000000035 -0.000000273 0.000001689 26 6 0.000000061 -0.000000107 -0.000000500 27 6 -0.000000061 0.000000689 -0.000000179 28 6 -0.000000094 0.000000174 -0.000000191 29 6 -0.000000224 0.000001059 -0.000000161 30 6 -0.000000091 0.000000849 -0.000000167 31 6 0.000000252 0.000001333 -0.000000214 32 1 0.000000309 -0.000000598 -0.000000793 33 1 -0.000000110 -0.000000541 0.000000528 34 1 0.000000048 -0.000001027 0.000000290 35 1 0.000000110 0.000000770 -0.000000939 36 1 0.000000190 0.000000454 -0.000001102 37 1 0.000000286 0.000000203 -0.000001542 38 1 -0.000000107 0.000000525 0.000000598 39 1 -0.000000173 0.000000875 0.000000231 40 1 0.000000176 -0.000000996 -0.000000259 41 1 -0.000000159 0.000000936 0.000000136 42 1 -0.000000167 -0.000001288 0.000001318 43 1 0.000000209 -0.000001163 -0.000000931 44 1 -0.000000527 0.000000381 0.000002201 45 1 0.000000204 -0.000000545 -0.000000660 46 1 -0.000000100 0.000000900 -0.000000208 47 1 0.000000128 0.000000077 -0.000000402 48 1 -0.000000178 0.000001552 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000076 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 3.23D-11 DEPred=-5.73D-12 R=-5.63D+00 Trust test=-5.63D+00 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00242 0.00315 0.00479 0.00597 Eigenvalues --- 0.00718 0.00957 0.01214 0.01412 0.01460 Eigenvalues --- 0.01750 0.01826 0.01916 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02129 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02190 0.02198 Eigenvalues --- 0.02203 0.02228 0.02234 0.02260 0.02378 Eigenvalues --- 0.02445 0.02586 0.02856 0.03035 0.03812 Eigenvalues --- 0.04754 0.04879 0.05193 0.05526 0.05600 Eigenvalues --- 0.05614 0.05823 0.05937 0.06429 0.07119 Eigenvalues --- 0.07930 0.08129 0.08270 0.09412 0.12317 Eigenvalues --- 0.14091 0.15063 0.15215 0.15968 0.15992 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16016 0.16089 0.16127 0.16340 0.17311 Eigenvalues --- 0.18161 0.18689 0.19884 0.20605 0.21957 Eigenvalues --- 0.22374 0.22687 0.23000 0.23960 0.24057 Eigenvalues --- 0.24167 0.24430 0.24802 0.24952 0.25025 Eigenvalues --- 0.25205 0.25605 0.25768 0.26123 0.26493 Eigenvalues --- 0.27086 0.27593 0.28250 0.29166 0.30806 Eigenvalues --- 0.31695 0.31956 0.33054 0.34185 0.34433 Eigenvalues --- 0.34538 0.34666 0.34716 0.34837 0.35192 Eigenvalues --- 0.35262 0.35437 0.35487 0.35531 0.35562 Eigenvalues --- 0.35640 0.35717 0.35786 0.36002 0.36130 Eigenvalues --- 0.36202 0.40625 0.40946 0.41571 0.41942 Eigenvalues --- 0.42445 0.42993 0.43879 0.44547 0.45471 Eigenvalues --- 0.45662 0.46164 0.46586 0.46912 0.47130 Eigenvalues --- 0.47275 0.48113 0.49397 0.49595 0.50878 Eigenvalues --- 0.51488 0.53200 0.53535 0.54829 0.59507 Eigenvalues --- 0.62238 0.63651 1.25434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.28751612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25330 0.74670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 0.00000 1.90581 A5 2.27699 -0.00000 -0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 -0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 0.00000 -0.00000 1.97864 A37 2.10728 0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 0.00000 2.16181 A42 2.13307 0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 0.00000 2.21019 A48 2.04695 -0.00000 -0.00000 0.00000 -0.00000 2.04695 A49 2.11224 0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.93048 -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 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.806121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798313 2.573602 2 9 0 -3.572329 -1.095902 1.759672 3 9 0 -7.055159 -1.116414 -1.391831 4 8 0 -0.881663 0.251761 -1.296564 5 7 0 -2.100864 2.061816 0.695091 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783323 2.763933 -0.428298 8 7 0 -3.431126 3.812778 0.715464 9 7 0 8.647339 1.037881 -1.643442 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586822 0.253548 12 6 0 -1.421191 0.808186 0.996137 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554464 -0.941460 15 6 0 0.474558 -1.415532 0.869733 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549150 -0.280417 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888646 -0.493090 -2.102011 21 6 0 -3.084930 2.704289 1.356067 22 6 0 2.416300 -1.385621 2.367691 23 6 0 -5.756777 -0.905731 -1.099519 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799152 -0.368161 26 6 0 5.139258 -0.614048 1.258905 27 6 0 4.010802 -0.107251 -0.819298 28 6 0 6.345908 -0.201198 0.711859 29 6 0 5.213339 0.307472 -1.376593 30 6 0 6.392704 0.264633 -0.614115 31 6 0 7.636224 0.691127 -1.182596 32 1 0 -1.540983 -2.026094 1.019286 33 1 0 -0.359507 1.019339 1.139399 34 1 0 -1.841210 0.425663 1.925552 35 1 0 -0.158878 -2.148447 -1.712433 36 1 0 -1.805014 -2.721185 -1.371809 37 1 0 -0.415314 -3.518363 -0.614466 38 1 0 -1.052802 1.212433 -1.364474 39 1 0 -2.850138 0.033506 -2.542591 40 1 0 -6.007878 -1.435806 0.984259 41 1 0 -5.258275 -0.344643 -3.109982 42 1 0 -3.504671 2.338153 2.282319 43 1 0 3.104594 -1.445412 3.197569 44 1 0 -2.617168 4.566067 -1.130067 45 1 0 5.127260 -0.977178 2.280955 46 1 0 3.098127 -0.075106 -1.402080 47 1 0 7.255177 -0.238681 1.301722 48 1 0 5.246824 0.666056 -2.399641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155359 3.642764 6.245113 2.954563 0.000000 6 N 2.575861 5.338006 8.756419 3.149218 4.802187 7 N 6.021776 4.783940 6.616475 2.806757 1.362279 8 N 7.242201 5.020503 6.470799 4.819633 2.199063 9 N 9.388162 12.862913 15.851585 9.567663 11.047219 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948432 14 C 3.922588 4.126608 6.419976 2.829400 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762168 3.700684 18 C 2.554217 6.269534 10.021437 4.438878 5.672148 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852520 6.157226 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194646 5.923444 23 C 7.528237 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182515 5.224099 6.603763 25 C 7.163260 5.423259 6.704748 4.054563 2.099989 26 C 4.729097 8.739263 12.489299 6.597844 7.739348 27 C 4.998041 8.070465 11.126621 4.928781 6.659631 28 C 6.106560 10.013483 13.596019 7.515099 8.744682 29 C 6.318788 9.433642 12.350860 6.095782 7.801742 30 C 6.798240 10.333819 13.540944 7.306320 8.779783 31 C 8.226541 11.725275 14.803639 8.529972 10.010763 32 H 2.780859 2.353678 6.086637 3.314588 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980442 2.540937 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806422 4.633745 7.103604 3.859608 5.974480 38 H 5.276016 4.629981 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955275 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498989 42 H 5.943787 3.474259 6.167607 4.903225 2.136897 43 H 2.457794 6.838933 11.153090 6.242425 6.757206 44 H 8.098456 6.428127 7.214907 4.653271 3.141503 45 H 4.459626 8.716002 12.724783 7.100429 7.999764 46 H 4.926663 7.452093 10.206550 3.994584 5.999506 47 H 6.805867 10.871037 14.588056 8.555687 9.653797 48 H 7.141061 9.908676 12.471234 6.240735 8.094074 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642112 12.615618 0.000000 10 C 3.241513 3.009684 4.532243 10.400028 0.000000 11 C 2.504529 4.492449 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460142 11.857890 1.542539 14 C 3.050989 5.430213 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527893 8.895484 2.577039 16 C 5.538376 4.359458 4.739069 12.953577 2.585484 17 C 5.533395 3.768997 4.793828 12.268257 2.560017 18 C 1.384440 6.012515 7.770601 6.883893 4.468700 19 C 6.874407 5.290695 5.302365 14.259844 3.879737 20 C 6.870974 4.801307 5.348180 13.630005 3.857804 21 C 6.051685 2.209457 1.326262 12.223753 3.629637 22 C 2.320325 6.532472 7.996599 7.796692 4.857185 23 C 7.427014 5.450258 5.564813 14.544829 4.347098 24 C 2.462242 6.700526 8.589658 5.409709 5.570158 25 C 6.402056 1.327313 1.358541 11.662779 4.163408 26 C 3.756075 7.885401 9.661450 4.843462 6.865998 27 C 2.839150 6.478307 8.550112 4.846444 5.619276 28 C 4.892881 8.727907 10.568936 3.518430 7.961463 29 C 4.227275 7.475744 9.559846 3.520946 6.910807 30 C 5.089623 8.551517 10.529233 2.596307 7.988907 31 C 6.487794 9.674366 11.654766 1.164033 9.306506 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937441 2.743818 4.173472 9.426973 2.165717 34 H 4.051308 3.318354 3.932518 11.096044 2.198731 35 H 2.827601 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565717 7.049370 11.111078 2.785710 37 H 3.283498 6.432212 8.038000 10.195579 3.518495 38 H 3.791742 1.953776 4.091988 9.705721 1.947463 39 H 5.313817 3.614355 5.023482 11.576235 2.721008 40 H 7.600917 6.122090 5.853164 15.093023 4.741138 41 H 7.618097 5.378659 5.937732 14.050916 4.728058 42 H 6.403147 3.239101 2.152896 12.836420 4.033929 43 H 3.363211 7.399813 8.747859 7.766863 5.879751 44 H 7.109314 2.106054 2.153127 11.815277 5.000955 45 H 4.119026 8.312168 9.931788 5.643786 7.164711 46 H 2.457040 5.730354 7.888649 5.664870 4.831836 47 H 5.859344 9.680038 11.443561 3.498817 8.942902 48 H 4.855043 7.596726 9.742307 3.503369 7.229680 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508257 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457547 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548095 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194849 6.717983 8.379656 6.637363 4.749028 27 C 5.235704 5.800032 7.084964 5.411816 4.131519 28 C 7.387081 7.837569 9.481634 7.716438 5.997690 29 C 6.600338 7.063820 8.354731 6.686958 5.520034 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055799 7.742062 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772360 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650707 6.483479 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384082 6.908002 8.652050 6.940954 4.881736 46 H 4.579955 5.191906 6.236091 4.654932 3.720349 47 H 8.327712 8.744637 10.467191 8.689944 6.895534 48 H 7.060018 7.484246 8.597878 7.016996 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573873 5.043306 22 C 6.693529 7.347580 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299760 9.217415 25 C 4.956724 4.416602 7.272375 5.641806 5.158813 26 C 9.162228 9.209602 2.517896 10.531440 10.576826 27 C 8.138290 7.622345 2.489575 9.448131 8.999689 28 C 10.356835 10.203583 3.790191 11.719910 11.585260 29 C 9.459650 8.791314 3.771810 10.753236 10.159588 30 C 10.498890 10.024468 4.287608 11.829374 11.404246 31 C 11.845390 11.243214 5.719866 13.162127 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027140 5.370722 4.181597 3.873807 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959915 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727553 4.830875 7.113647 4.420539 5.399415 43 H 7.614370 8.389060 2.218597 8.953260 9.637653 44 H 5.848150 4.977508 7.979140 6.432623 5.630218 45 H 9.289908 9.603799 2.749819 10.659579 10.943633 46 H 7.373680 6.661010 2.676362 8.640304 8.028273 47 H 11.289513 11.234503 4.665268 12.660544 12.614379 48 H 9.794301 8.868630 4.638837 11.034994 10.205878 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118683 8.891065 0.000000 24 C 7.808634 2.546141 9.845982 0.000000 25 C 2.096542 7.723283 5.706255 7.934610 0.000000 26 C 8.868939 3.039611 11.152167 1.406588 9.066611 27 C 7.936396 3.785970 9.804167 1.406209 7.702149 28 C 9.889265 4.425659 12.257750 2.431607 9.869689 29 C 9.059440 4.970881 11.040475 2.431449 8.628003 30 C 9.982940 5.237012 12.215370 2.813405 9.676539 31 C 11.200035 6.645677 13.488118 4.245678 10.739937 32 H 4.987356 4.229478 4.849482 5.704779 6.083196 33 H 3.211532 3.872678 6.152169 4.639154 3.882419 34 H 2.657685 4.647863 5.123996 6.047187 4.151559 35 H 6.444107 4.884758 5.766843 4.929723 6.572526 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052038 4.632481 5.965932 5.385465 7.644049 38 H 3.708979 5.719581 5.165676 5.633062 3.180315 39 H 4.731570 7.338949 3.378339 7.478492 4.354884 40 H 5.081560 8.537164 2.164755 10.008284 6.384888 41 H 5.827951 9.486182 2.145993 9.897099 5.629579 42 H 1.080824 6.995119 5.199192 8.199056 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538013 44 H 3.141000 8.543577 6.308617 8.499103 1.081058 45 H 9.047027 2.742928 11.397148 2.166785 9.472331 46 H 7.318649 4.048891 8.898922 2.148982 6.977303 47 H 10.750900 5.085911 13.248467 3.414307 10.791243 48 H 9.363646 5.911743 11.191071 3.414182 8.700692 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460730 1.432274 32 H 6.832050 6.155052 8.101099 7.537017 8.417767 33 H 5.737478 4.919888 6.828989 6.155776 7.016890 34 H 7.088890 6.485695 8.300295 7.790045 8.618189 35 H 6.265260 4.727621 7.209799 5.916506 7.067707 36 H 7.719042 6.400128 8.782342 7.643957 8.757385 37 H 6.542006 5.591793 7.647015 6.848328 7.788464 38 H 6.968483 5.261070 7.813476 6.331163 7.543004 39 H 8.871367 7.075454 9.757756 8.151950 9.444711 40 H 11.180758 10.266052 12.418312 11.598636 12.618269 41 H 11.281332 9.550884 12.218188 10.634125 11.930879 42 H 9.191321 8.490133 10.293132 9.670316 10.518881 43 H 2.930775 4.329793 4.270005 5.333139 5.316470 44 H 9.628236 8.115815 10.317763 8.917020 9.997316 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631077 1.779307 0.000000 35 H 8.313093 3.063898 4.267091 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903081 1.774250 38 H 8.706549 4.050764 2.605249 3.473452 3.495095 39 H 10.594614 4.317732 4.553259 4.597394 3.562718 40 H 13.977862 4.505865 6.160836 4.659637 6.480031 41 H 13.078828 5.804860 6.626886 6.134029 5.586654 42 H 11.782949 4.949544 3.596887 2.559689 6.876187 43 H 6.654796 5.163670 4.723458 5.438743 5.937392 44 H 10.961294 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867132 5.949272 7.117152 6.727724 46 H 4.607559 5.584864 4.428562 5.976701 3.873390 47 H 2.679847 8.980370 7.719609 9.141924 8.228034 48 H 2.681615 8.062943 6.639319 8.306944 6.133131 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386982 4.711027 43 H 6.827230 5.587350 6.720142 8.402111 9.377418 44 H 7.336353 8.394761 3.707971 4.753274 7.210393 45 H 8.027495 6.749905 7.501781 9.376938 11.219762 46 H 5.571665 4.982030 4.346192 6.057592 9.511333 47 H 9.767173 8.559470 8.845159 10.815277 13.320755 48 H 7.890391 7.263334 6.407447 8.122891 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916975 4.170808 9.359747 0.000000 45 H 11.718432 9.246711 2.269494 10.116264 0.000000 46 H 8.533408 7.936975 4.799432 7.367433 4.300682 47 H 13.268792 11.107474 4.719934 11.245550 2.456075 48 H 10.577486 10.065055 6.354227 8.869288 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063612120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3499 3256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000001087 -0.000000845 2 9 0.000000178 -0.000001117 -0.000000283 3 9 -0.000000012 -0.000000009 -0.000000108 4 8 -0.000000109 0.000000522 0.000000213 5 7 -0.000000143 -0.000000476 0.000001031 6 7 0.000000097 0.000000046 -0.000000512 7 7 -0.000000327 -0.000000012 0.000001488 8 7 -0.000000384 -0.000000544 0.000001950 9 7 -0.000000229 0.000001497 0.000000089 10 6 -0.000000012 -0.000000069 0.000000030 11 6 0.000000124 -0.000000176 -0.000000613 12 6 -0.000000031 -0.000000545 0.000000501 13 6 -0.000000022 -0.000000076 -0.000000022 14 6 0.000000160 0.000000344 -0.000001061 15 6 0.000000104 -0.000000381 -0.000000609 16 6 0.000000135 -0.000000558 -0.000000201 17 6 -0.000000036 0.000000479 0.000000152 18 6 0.000000162 -0.000000267 -0.000000495 19 6 0.000000124 -0.000000576 -0.000000155 20 6 -0.000000049 0.000000522 0.000000051 21 6 -0.000000093 -0.000001003 0.000001420 22 6 0.000000240 -0.000000860 -0.000000698 23 6 0.000000009 -0.000000020 -0.000000066 24 6 0.000000049 0.000000119 -0.000000414 25 6 -0.000000302 -0.000000104 0.000001840 26 6 0.000000107 -0.000000120 -0.000000470 27 6 -0.000000058 0.000000718 -0.000000212 28 6 0.000000043 0.000000212 -0.000000280 29 6 -0.000000198 0.000001086 -0.000000146 30 6 -0.000000115 0.000000824 -0.000000132 31 6 0.000000084 0.000001288 -0.000000134 32 1 0.000000240 -0.000000589 -0.000000807 33 1 -0.000000072 -0.000000557 0.000000522 34 1 0.000000063 -0.000001029 0.000000310 35 1 0.000000102 0.000000758 -0.000000933 36 1 0.000000173 0.000000457 -0.000001094 37 1 0.000000278 0.000000231 -0.000001528 38 1 -0.000000177 0.000000503 0.000000633 39 1 -0.000000155 0.000000886 0.000000208 40 1 0.000000162 -0.000000986 -0.000000294 41 1 -0.000000140 0.000000934 0.000000147 42 1 -0.000000109 -0.000001347 0.000001293 43 1 0.000000268 -0.000001172 -0.000000788 44 1 -0.000000481 0.000000301 0.000002226 45 1 0.000000201 -0.000000573 -0.000000667 46 1 -0.000000075 0.000000911 -0.000000158 47 1 0.000000098 0.000000057 -0.000000430 48 1 -0.000000183 0.000001560 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000635 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 0.000000022 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -5.96D-11 DEPred=-1.81D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00095 0.00243 0.00303 0.00478 0.00612 Eigenvalues --- 0.00712 0.00958 0.01229 0.01413 0.01459 Eigenvalues --- 0.01750 0.01835 0.01917 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02198 Eigenvalues --- 0.02203 0.02228 0.02233 0.02260 0.02384 Eigenvalues --- 0.02445 0.02584 0.02857 0.03042 0.03812 Eigenvalues --- 0.04752 0.04889 0.05190 0.05527 0.05601 Eigenvalues --- 0.05611 0.05824 0.05976 0.06426 0.07133 Eigenvalues --- 0.07972 0.08126 0.08273 0.09424 0.12359 Eigenvalues --- 0.14096 0.15182 0.15252 0.15976 0.15996 Eigenvalues --- 0.16002 0.16005 0.16009 0.16011 0.16016 Eigenvalues --- 0.16019 0.16094 0.16126 0.16324 0.17315 Eigenvalues --- 0.18171 0.18740 0.20034 0.20818 0.21962 Eigenvalues --- 0.22386 0.22697 0.23043 0.23958 0.24077 Eigenvalues --- 0.24177 0.24432 0.24813 0.24944 0.25024 Eigenvalues --- 0.25213 0.25613 0.25766 0.26158 0.26483 Eigenvalues --- 0.27044 0.27565 0.28253 0.29178 0.30811 Eigenvalues --- 0.31686 0.31950 0.33176 0.34279 0.34438 Eigenvalues --- 0.34537 0.34663 0.34717 0.34851 0.35194 Eigenvalues --- 0.35265 0.35438 0.35493 0.35535 0.35570 Eigenvalues --- 0.35640 0.35718 0.35790 0.36009 0.36139 Eigenvalues --- 0.36201 0.40532 0.40999 0.41578 0.41958 Eigenvalues --- 0.42359 0.43003 0.43958 0.44365 0.45438 Eigenvalues --- 0.45671 0.46173 0.46662 0.46919 0.47138 Eigenvalues --- 0.47291 0.48037 0.49367 0.49422 0.50933 Eigenvalues --- 0.51488 0.53052 0.53559 0.54814 0.59515 Eigenvalues --- 0.62581 0.63731 1.25577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.85586205D-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= 9.51893881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 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2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.506871D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798317 2.573600 2 9 0 -3.572329 -1.095903 1.759672 3 9 0 -7.055160 -1.116412 -1.391830 4 8 0 -0.881663 0.251761 -1.296565 5 7 0 -2.100863 2.061816 0.695091 6 7 0 1.546229 -1.029832 0.246300 7 7 0 -1.783322 2.763933 -0.428298 8 7 0 -3.431124 3.812778 0.715464 9 7 0 8.647339 1.037883 -1.643442 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586822 0.253547 12 6 0 -1.421190 0.808185 0.996137 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814546 -2.554464 -0.941461 15 6 0 0.474557 -1.415533 0.869732 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549151 -0.280416 -1.777047 18 6 0 2.658456 -1.001098 1.070195 19 6 0 -5.327561 -1.112581 0.206106 20 6 0 -4.888646 -0.493089 -2.102011 21 6 0 -3.084929 2.704289 1.356068 22 6 0 2.416300 -1.385625 2.367690 23 6 0 -5.756778 -0.905729 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611853 3.799152 -0.368161 26 6 0 5.139257 -0.614043 1.258907 27 6 0 4.010802 -0.107255 -0.819299 28 6 0 6.345906 -0.201192 0.711861 29 6 0 5.213340 0.307468 -1.376594 30 6 0 6.392703 0.264634 -0.614115 31 6 0 7.636223 0.691129 -1.182596 32 1 0 -1.540983 -2.026095 1.019285 33 1 0 -0.359506 1.019338 1.139399 34 1 0 -1.841210 0.425662 1.925552 35 1 0 -0.158879 -2.148446 -1.712434 36 1 0 -1.805015 -2.721185 -1.371811 37 1 0 -0.415315 -3.518363 -0.614467 38 1 0 -1.052801 1.212433 -1.364474 39 1 0 -2.850139 0.033507 -2.542591 40 1 0 -6.007878 -1.435806 0.984260 41 1 0 -5.258276 -0.344641 -3.109981 42 1 0 -3.504670 2.338154 2.282320 43 1 0 3.104594 -1.445418 3.197568 44 1 0 -2.617166 4.566067 -1.130067 45 1 0 5.127258 -0.977168 2.280959 46 1 0 3.098129 -0.075115 -1.402083 47 1 0 7.255175 -0.238670 1.301726 48 1 0 5.246825 0.666048 -2.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149218 4.802185 7 N 6.021778 4.783941 6.616475 2.806757 1.362279 8 N 7.242203 5.020504 6.470799 4.819633 2.199063 9 N 9.388163 12.862912 15.851586 9.567663 11.047218 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060680 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269533 10.021437 4.438879 5.672148 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040748 3.852521 6.157226 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194647 5.923445 23 C 7.528237 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182515 5.224099 6.603762 25 C 7.163262 5.423260 6.704748 4.054562 2.099989 26 C 4.729097 8.739261 12.489299 6.597843 7.739344 27 C 4.998041 8.070465 11.126622 4.928782 6.659632 28 C 6.106560 10.013481 13.596019 7.515098 8.744678 29 C 6.318788 9.433641 12.350860 6.095782 7.801742 30 C 6.798241 10.333818 13.540944 7.306320 8.779781 31 C 8.226542 11.725275 14.803639 8.529972 10.010761 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478421 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792158 3.946026 5.489965 3.113944 5.218880 37 H 3.806421 4.633744 7.103605 3.859608 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893333 40 H 6.955274 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498989 42 H 5.943789 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838933 11.153090 6.242426 6.757208 44 H 8.098458 6.428128 7.214907 4.653271 3.141503 45 H 4.459626 8.716000 12.724782 7.100428 7.999759 46 H 4.926663 7.452094 10.206551 3.994587 5.999511 47 H 6.805867 10.871035 14.588055 8.555686 9.653791 48 H 7.141062 9.908676 12.471235 6.240736 8.094076 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642110 12.615615 0.000000 10 C 3.241513 3.009683 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411312 1.555437 13 C 4.693644 3.474146 4.460142 11.857890 1.542538 14 C 3.050990 5.430212 7.080512 10.145195 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585484 17 C 5.533395 3.768997 4.793828 12.268257 2.560017 18 C 1.384441 6.012514 7.770600 6.883894 4.468700 19 C 6.874406 5.290696 5.302366 14.259844 3.879737 20 C 6.870974 4.801306 5.348180 13.630006 3.857804 21 C 6.051684 2.209457 1.326262 12.223750 3.629637 22 C 2.320325 6.532473 7.996600 7.796693 4.857186 23 C 7.427014 5.450258 5.564813 14.544829 4.347098 24 C 2.462242 6.700524 8.589656 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662776 4.163408 26 C 3.756075 7.885397 9.661444 4.843463 6.865997 27 C 2.839150 6.478309 8.550113 4.846444 5.619277 28 C 4.892882 8.727902 10.568931 3.518430 7.961462 29 C 4.227275 7.475745 9.559847 3.520946 6.910807 30 C 5.089623 8.551515 10.529230 2.596307 7.988907 31 C 6.487794 9.674364 11.654763 1.164033 9.306506 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426972 2.165717 34 H 4.051308 3.318353 3.932518 11.096043 2.198731 35 H 2.827602 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565716 7.049370 11.111079 2.785710 37 H 3.283499 6.432211 8.038001 10.195581 3.518495 38 H 3.791742 1.953776 4.091987 9.705720 1.947463 39 H 5.313818 3.614355 5.023481 11.576236 2.721008 40 H 7.600917 6.122091 5.853165 15.093022 4.741138 41 H 7.618097 5.378658 5.937732 14.050916 4.728058 42 H 6.403146 3.239100 2.152896 12.836417 4.033929 43 H 3.363211 7.399814 8.747861 7.766864 5.879752 44 H 7.109313 2.106054 2.153127 11.815274 5.000955 45 H 4.119026 8.312161 9.931781 5.643786 7.164710 46 H 2.457040 5.730358 7.888654 5.664870 4.831837 47 H 5.859344 9.680033 11.443553 3.498818 8.942901 48 H 4.855042 7.596729 9.742310 3.503369 7.229681 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548095 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569064 7.078227 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717980 8.379655 6.637366 4.749028 27 C 5.235703 5.800033 7.084965 5.411815 4.131519 28 C 7.387082 7.837566 9.481633 7.716439 5.997690 29 C 6.600337 7.063821 8.354731 6.686957 5.520034 30 C 7.569652 7.996580 9.478824 7.745896 6.328445 31 C 8.946677 9.316508 10.778630 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514322 7.241449 5.806996 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907998 8.652049 6.940957 4.881736 46 H 4.579955 5.191909 6.236092 4.654929 3.720348 47 H 8.327713 8.744633 10.467190 8.689947 6.895535 48 H 7.060017 7.484248 8.597879 7.016995 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573873 5.043305 22 C 6.693528 7.347581 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217415 25 C 4.956724 4.416601 7.272374 5.641806 5.158813 26 C 9.162227 9.209601 2.517896 10.531440 10.576826 27 C 8.138290 7.622346 2.489575 9.448131 8.999689 28 C 10.356834 10.203583 3.790191 11.719909 11.585260 29 C 9.459650 8.791315 3.771811 10.753236 10.159589 30 C 10.498889 10.024468 4.287608 11.829374 11.404246 31 C 11.845390 11.243214 5.719866 13.162127 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315412 5.530939 5.601407 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399414 43 H 7.614370 8.389061 2.218597 8.953260 9.637653 44 H 5.848150 4.977508 7.979139 6.432624 5.630218 45 H 9.289906 9.603799 2.749820 10.659578 10.943633 46 H 7.373680 6.661011 2.676362 8.640304 8.028274 47 H 11.289511 11.234502 4.665268 12.660543 12.614378 48 H 9.794301 8.868631 4.638838 11.034995 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118683 8.891065 0.000000 24 C 7.808632 2.546142 9.845982 0.000000 25 C 2.096542 7.723284 5.706255 7.934608 0.000000 26 C 8.868935 3.039611 11.152167 1.406588 9.066606 27 C 7.936398 3.785970 9.804168 1.406209 7.702150 28 C 9.889261 4.425659 12.257750 2.431607 9.869684 29 C 9.059440 4.970881 11.040475 2.431449 8.628003 30 C 9.982938 5.237013 12.215370 2.813405 9.676536 31 C 11.200033 6.645678 13.488118 4.245679 10.739934 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211532 3.872679 6.152168 4.639153 3.882418 34 H 2.657685 4.647864 5.123996 6.047186 4.151559 35 H 6.444107 4.884758 5.766844 4.929724 6.572525 36 H 6.206067 5.795436 4.357344 6.425140 6.646284 37 H 7.052039 4.632481 5.965933 5.385466 7.644048 38 H 3.708979 5.719582 5.165676 5.633062 3.180315 39 H 4.731569 7.338949 3.378339 7.478493 4.354884 40 H 5.081561 8.537164 2.164755 10.008283 6.384889 41 H 5.827951 9.486182 2.145993 9.897099 5.629579 42 H 1.080824 6.995119 5.199192 8.199055 3.155421 43 H 7.676026 1.079824 9.863068 2.953293 8.538015 44 H 3.141000 8.543577 6.308618 8.499101 1.081058 45 H 9.047020 2.742928 11.397147 2.166785 9.472324 46 H 7.318653 4.048891 8.898923 2.148982 6.977308 47 H 10.750893 5.085911 13.248466 3.414307 10.791236 48 H 9.363649 5.911743 11.191072 3.414182 8.700695 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737474 4.919889 6.828985 6.155777 7.016888 34 H 7.088887 6.485696 8.300293 7.790045 8.618188 35 H 6.265262 4.727620 7.209801 5.916505 7.067707 36 H 7.719044 6.400127 8.782344 7.643956 8.757385 37 H 6.542009 5.591791 7.647018 6.848326 7.788465 38 H 6.968481 5.261072 7.813474 6.331163 7.543003 39 H 8.871367 7.075455 9.757755 8.151950 9.444711 40 H 11.180757 10.266052 12.418311 11.598636 12.618269 41 H 11.281333 9.550885 12.218188 10.634125 11.930880 42 H 9.191317 8.490135 10.293127 9.670317 10.518879 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628231 8.115817 10.317757 8.917021 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977615 2.631078 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731509 4.558131 1.775899 37 H 9.103289 2.482567 4.865171 4.903082 1.774250 38 H 8.706548 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597394 3.562718 40 H 13.977861 4.505865 6.160836 4.659637 6.480031 41 H 13.078829 5.804860 6.626886 6.134029 5.586654 42 H 11.782946 4.949544 3.596887 2.559689 6.876188 43 H 6.654797 5.163670 4.723459 5.438744 5.937392 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949267 7.117148 6.727728 46 H 4.607560 5.584864 4.428566 5.976704 3.873386 47 H 2.679847 8.980370 7.719605 9.141920 8.228037 48 H 2.681615 8.062943 6.639321 8.306945 6.133129 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587349 6.720144 8.402112 9.377418 44 H 7.336352 8.394760 3.707971 4.753273 7.210394 45 H 8.027498 6.749910 7.501778 9.376938 11.219760 46 H 5.571662 4.982026 4.346195 6.057594 9.511333 47 H 9.767175 8.559474 8.845156 10.815277 13.320753 48 H 7.890389 7.263332 6.407449 8.122892 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670427 0.000000 44 H 5.916974 4.170808 9.359749 0.000000 45 H 11.718432 9.246704 2.269493 10.116257 0.000000 46 H 8.533409 7.936979 4.799433 7.367438 4.300682 47 H 13.268792 11.107467 4.719934 11.245542 2.456075 48 H 10.577487 10.065057 6.354228 8.869291 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063534621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 871. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 871. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000149 -0.000001140 -0.000000751 2 9 0.000000188 -0.000001123 -0.000000239 3 9 0.000000081 0.000000004 -0.000000088 4 8 -0.000000085 0.000000487 0.000000209 5 7 -0.000000124 -0.000000582 0.000001127 6 7 0.000000004 -0.000000040 -0.000000371 7 7 -0.000000236 0.000000099 0.000001275 8 7 -0.000000219 -0.000000703 0.000001887 9 7 -0.000000139 0.000001522 0.000000050 10 6 0.000000070 -0.000000082 -0.000000017 11 6 0.000000187 -0.000000204 -0.000000569 12 6 0.000000003 -0.000000626 0.000000475 13 6 0.000000047 -0.000000041 0.000000024 14 6 0.000000195 0.000000358 -0.000001068 15 6 0.000000348 -0.000000277 -0.000000766 16 6 0.000000011 -0.000000589 -0.000000145 17 6 -0.000000119 0.000000489 0.000000028 18 6 0.000000008 -0.000000213 -0.000000814 19 6 0.000000105 -0.000000565 -0.000000212 20 6 -0.000000099 0.000000498 0.000000090 21 6 -0.000000304 -0.000000749 0.000001424 22 6 0.000000277 -0.000000849 -0.000000646 23 6 -0.000000010 -0.000000025 -0.000000081 24 6 0.000000056 0.000000125 -0.000000437 25 6 -0.000000466 -0.000000024 0.000001986 26 6 0.000000240 -0.000000100 -0.000000509 27 6 0.000000014 0.000000781 -0.000000290 28 6 0.000000106 0.000000322 -0.000000634 29 6 0.000000098 0.000001095 0.000000055 30 6 -0.000000007 0.000000862 -0.000000188 31 6 -0.000000520 0.000001084 0.000000142 32 1 0.000000210 -0.000000600 -0.000000795 33 1 -0.000000031 -0.000000546 0.000000522 34 1 0.000000042 -0.000001043 0.000000342 35 1 0.000000082 0.000000750 -0.000000905 36 1 0.000000156 0.000000452 -0.000001099 37 1 0.000000267 0.000000248 -0.000001529 38 1 -0.000000205 0.000000521 0.000000662 39 1 -0.000000129 0.000000897 0.000000201 40 1 0.000000178 -0.000000981 -0.000000307 41 1 -0.000000128 0.000000932 0.000000165 42 1 -0.000000091 -0.000001365 0.000001281 43 1 0.000000343 -0.000001176 -0.000000684 44 1 -0.000000460 0.000000238 0.000002258 45 1 0.000000180 -0.000000602 -0.000000627 46 1 -0.000000072 0.000000910 -0.000000119 47 1 0.000000017 0.000000038 -0.000000451 48 1 -0.000000217 0.000001534 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000047 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 Trust test= 0.00D+00 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00243 0.00313 0.00483 0.00620 Eigenvalues --- 0.00711 0.00956 0.01228 0.01416 0.01462 Eigenvalues --- 0.01750 0.01840 0.01922 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02128 0.02131 Eigenvalues --- 0.02142 0.02150 0.02162 0.02190 0.02198 Eigenvalues --- 0.02203 0.02228 0.02234 0.02260 0.02382 Eigenvalues --- 0.02445 0.02584 0.02859 0.03058 0.03812 Eigenvalues --- 0.04766 0.04885 0.05187 0.05527 0.05603 Eigenvalues --- 0.05610 0.05828 0.05994 0.06428 0.07137 Eigenvalues --- 0.08018 0.08126 0.08263 0.09427 0.12389 Eigenvalues --- 0.14069 0.15166 0.15315 0.15971 0.15992 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16036 0.16104 0.16126 0.16316 0.17310 Eigenvalues --- 0.18158 0.18767 0.20105 0.20993 0.21968 Eigenvalues --- 0.22379 0.22687 0.23051 0.23960 0.24086 Eigenvalues --- 0.24175 0.24433 0.24793 0.24930 0.25019 Eigenvalues --- 0.25207 0.25619 0.25767 0.26167 0.26501 Eigenvalues --- 0.27045 0.27545 0.28258 0.29175 0.30799 Eigenvalues --- 0.31702 0.31949 0.33155 0.34396 0.34443 Eigenvalues --- 0.34538 0.34663 0.34719 0.34867 0.35193 Eigenvalues --- 0.35270 0.35438 0.35476 0.35531 0.35582 Eigenvalues --- 0.35642 0.35729 0.35787 0.36007 0.36137 Eigenvalues --- 0.36277 0.40515 0.40953 0.41494 0.41936 Eigenvalues --- 0.42404 0.43000 0.44058 0.44424 0.45434 Eigenvalues --- 0.45664 0.46189 0.46790 0.47008 0.47134 Eigenvalues --- 0.47461 0.48055 0.49313 0.49551 0.51021 Eigenvalues --- 0.51483 0.53138 0.53558 0.54841 0.59521 Eigenvalues --- 0.63030 0.63772 1.25562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.95648350D-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= 7.86889096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62216 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 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2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09990 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 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0.00000 -0.99501 D11 1.09304 -0.00000 0.00000 -0.00000 -0.00000 1.09304 D12 -3.13156 0.00000 0.00000 -0.00000 -0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 -0.00001 -0.00001 2.11963 D14 -2.07550 -0.00000 0.00000 -0.00001 -0.00001 -2.07550 D15 -0.01691 -0.00000 0.00000 -0.00001 -0.00001 -0.01692 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00394 D23 -3.13386 -0.00000 0.00000 0.00000 0.00000 -3.13386 D24 0.00535 -0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 -0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 0.00000 0.00000 -0.00000 -0.00000 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1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00001 0.00001 0.05501 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00001 0.00001 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12640 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06582 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07907 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10020 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 -0.00000 -0.00000 -1.03033 D63 1.96596 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21213 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 -0.00000 0.00000 -0.00001 -0.00001 0.97381 D67 -0.07132 0.00000 0.00000 -0.00000 -0.00000 -0.07132 D68 3.03379 -0.00000 0.00000 -0.00000 -0.00000 3.03378 D69 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13608 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D72 -0.00484 0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D78 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13662 D87 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13837 D88 0.00083 0.00000 0.00000 0.00001 0.00001 0.00084 D89 -3.05832 0.00000 0.00000 0.00009 0.00009 -3.05823 D90 0.08420 0.00000 0.00000 0.00009 0.00009 0.08429 D91 0.08756 0.00000 0.00000 0.00010 0.00010 0.08766 D92 -3.05311 0.00000 0.00000 0.00010 0.00010 -3.05301 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14111 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00001 0.00001 0.00382 D104 -3.13128 0.00000 0.00000 0.00001 0.00001 -3.13127 D105 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D112 -0.00527 -0.00000 0.00000 -0.00001 -0.00001 -0.00528 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00134 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.612700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753665 -1.798281 2.573622 2 9 0 -3.572338 -1.095884 1.759675 3 9 0 -7.055148 -1.116434 -1.391850 4 8 0 -0.881655 0.251759 -1.296556 5 7 0 -2.100871 2.061822 0.695084 6 7 0 1.546230 -1.029830 0.246309 7 7 0 -1.783330 2.763934 -0.428309 8 7 0 -3.431143 3.812776 0.715441 9 7 0 8.647336 1.037876 -1.643453 10 6 0 -1.568004 -0.225718 -0.156621 11 6 0 -0.895567 -1.586816 0.253567 12 6 0 -1.421195 0.808196 0.996139 13 6 0 -3.056802 -0.467990 -0.479436 14 6 0 -0.814545 -2.554469 -0.941431 15 6 0 0.474558 -1.415520 0.869749 16 6 0 -3.985492 -0.887734 0.477580 17 6 0 -3.549139 -0.280433 -1.777052 18 6 0 2.658458 -1.001090 1.070201 19 6 0 -5.327560 -1.112582 0.206097 20 6 0 -4.888631 -0.493112 -2.102023 21 6 0 -3.084945 2.704293 1.356051 22 6 0 2.416304 -1.385595 2.367703 23 6 0 -5.756769 -0.905745 -1.099533 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611868 3.799149 -0.368181 26 6 0 5.139278 -0.614139 1.258872 27 6 0 4.010784 -0.107167 -0.819269 28 6 0 6.345927 -0.201289 0.711823 29 6 0 5.213321 0.307556 -1.376567 30 6 0 6.392703 0.264630 -0.614121 31 6 0 7.636221 0.691123 -1.182604 32 1 0 -1.540983 -2.026080 1.019309 33 1 0 -0.359511 1.019352 1.139401 34 1 0 -1.841214 0.425677 1.925556 35 1 0 -0.158879 -2.148459 -1.712409 36 1 0 -1.805014 -2.721195 -1.371778 37 1 0 -0.415312 -3.518364 -0.614428 38 1 0 -1.052801 1.212428 -1.364476 39 1 0 -2.850123 0.033484 -2.542595 40 1 0 -6.007882 -1.435801 0.984249 41 1 0 -5.258254 -0.344676 -3.109998 42 1 0 -3.504687 2.338159 2.282303 43 1 0 3.104597 -1.445367 3.197583 44 1 0 -2.617180 4.566059 -1.130092 45 1 0 5.127294 -0.977345 2.280895 46 1 0 3.098096 -0.074956 -1.402026 47 1 0 7.255210 -0.238842 1.301660 48 1 0 5.246791 0.666207 -2.399591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457598 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674956 4.289110 6.324006 0.000000 5 N 5.155354 3.642757 6.245116 2.954564 0.000000 6 N 2.575861 5.338013 8.756413 3.149211 4.802193 7 N 6.021772 4.783933 6.616474 2.806759 1.362279 8 N 7.242197 5.020489 6.470797 4.819634 2.199063 9 N 9.388160 12.862918 15.851573 9.567653 11.047225 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110382 6.392894 2.404877 3.867848 12 C 3.743286 2.972528 6.414680 2.420161 1.457454 13 C 5.060682 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126605 6.419965 2.829404 5.063888 15 C 1.768499 4.155900 7.867704 3.051559 4.330733 16 C 5.261378 1.363008 3.601369 3.752307 3.506991 17 C 6.304471 3.629592 3.624828 2.762168 3.700688 18 C 2.554216 6.269543 10.021434 4.438870 5.672155 19 C 6.561757 2.344075 2.353298 4.887276 4.552743 20 C 7.443160 4.124157 2.363614 4.154452 4.703520 21 C 6.040743 3.852507 6.157226 4.231517 1.348350 22 C 1.725421 6.026397 10.193875 5.194637 5.923445 23 C 7.528242 3.603187 1.347453 5.014515 5.039116 24 C 4.000362 7.645601 11.182510 5.224091 6.603773 25 C 7.163256 5.423248 6.704744 4.054564 2.099989 26 C 4.729097 8.739287 12.489301 6.597850 7.739404 27 C 4.998040 8.070456 11.126605 4.928752 6.659588 28 C 6.106559 10.013504 13.596019 7.515103 8.744732 29 C 6.318787 9.433634 12.350842 6.095756 7.801704 30 C 6.798238 10.333825 13.540934 7.306310 8.779790 31 C 8.226539 11.725280 14.803627 8.529961 10.010769 32 H 2.780862 2.353680 6.086637 3.314588 4.138784 33 H 3.351895 3.896308 7.469964 2.606861 2.077618 34 H 3.478416 2.310726 6.369332 3.366453 2.063602 35 H 4.396069 4.981464 6.980427 2.540941 5.224349 36 H 4.792159 3.946020 5.489952 3.113953 5.218880 37 H 3.806423 4.633744 7.103595 3.859611 5.974479 38 H 5.276012 4.629977 6.438363 0.978157 2.462053 39 H 6.520608 4.506284 4.508743 2.339898 3.893340 40 H 6.955287 2.578508 2.616220 5.859021 5.251830 41 H 8.399981 5.207719 2.603165 4.774822 5.498995 42 H 5.943784 3.474244 6.167609 4.903223 2.136897 43 H 2.457795 6.838946 11.153094 6.242414 6.757202 44 H 8.098451 6.428116 7.214901 4.653273 3.141503 45 H 4.459625 8.716038 12.724791 7.100445 7.999856 46 H 4.926660 7.452070 10.206525 3.994532 5.999413 47 H 6.805866 10.871067 14.588060 8.555699 9.653872 48 H 7.141060 9.908658 12.471209 6.240698 8.094004 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960256 2.263520 0.000000 9 N 7.633631 10.642117 12.615629 0.000000 10 C 3.241512 3.009683 4.532241 10.400025 0.000000 11 C 2.504528 4.492449 5.983148 10.077435 1.572582 12 C 3.570181 2.446447 3.625767 10.411317 1.555438 13 C 4.693642 3.474143 4.460137 11.857884 1.542539 14 C 3.050985 5.430216 7.080510 10.145194 2.570352 15 C 1.298428 4.924515 6.527894 8.895484 2.577038 16 C 5.538378 4.359453 4.739059 12.953575 2.585484 17 C 5.533387 3.768999 4.793830 12.268243 2.560017 18 C 1.384440 6.012521 7.770611 6.883892 4.468699 19 C 6.874406 5.290691 5.302357 14.259840 3.879737 20 C 6.870966 4.801308 5.348182 13.629990 3.857804 21 C 6.051692 2.209457 1.326262 12.223763 3.629635 22 C 2.320325 6.532472 7.996603 7.796688 4.857184 23 C 7.427010 5.450257 5.564810 14.544818 4.347099 24 C 2.462242 6.700535 8.589672 5.409708 5.570157 25 C 6.402063 1.327313 1.358541 11.662788 4.163407 26 C 3.756072 7.885458 9.661522 4.843461 6.866012 27 C 2.839154 6.478258 8.550062 4.846443 5.619256 28 C 4.892880 8.727958 10.569003 3.518428 7.961475 29 C 4.227278 7.475701 9.559802 3.520946 6.910790 30 C 5.089623 8.551523 10.529246 2.596306 7.988904 31 C 6.487794 9.674371 11.654778 1.164033 9.306503 32 H 3.334806 5.009846 6.144695 10.967223 2.150545 33 H 2.937449 2.743819 4.173474 9.426978 2.165716 34 H 4.051314 3.318354 3.932518 11.096049 2.198731 35 H 2.827597 5.330981 7.220699 9.365196 2.846585 36 H 4.087757 5.565721 7.049366 11.111078 2.785712 37 H 3.283492 6.432214 8.037997 10.195578 3.518495 38 H 3.791743 1.953778 4.091989 9.705718 1.947462 39 H 5.313807 3.614361 5.023488 11.576218 2.721008 40 H 7.600919 6.122085 5.853153 15.093022 4.741139 41 H 7.618086 5.378662 5.937738 14.050895 4.728058 42 H 6.403154 3.239100 2.152896 12.836431 4.033926 43 H 3.363212 7.399806 8.747857 7.766858 5.879748 44 H 7.109320 2.106054 2.153128 11.815284 5.000954 45 H 4.119019 8.312261 9.931906 5.643786 7.164736 46 H 2.457048 5.730248 7.888542 5.664869 4.831796 47 H 5.859341 9.680117 11.443662 3.498816 8.942922 48 H 4.855048 7.596645 9.742221 3.503368 7.229653 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545817 0.000000 14 C 1.539785 3.928068 3.097508 0.000000 15 C 1.512041 2.924853 3.897258 2.497872 0.000000 16 C 3.175930 3.117804 1.398046 3.853117 4.508260 17 C 3.587686 3.661127 1.400493 3.653424 4.948143 18 C 3.693380 4.463470 5.945567 4.303649 2.231894 19 C 4.457545 4.424166 2.458007 4.874748 5.847802 20 C 4.763355 4.828574 2.447247 4.711088 6.200489 21 C 4.941908 2.548094 3.665131 6.171525 5.466206 22 C 3.934279 4.628207 6.237234 4.770222 2.452578 23 C 5.091759 5.111422 2.804633 5.212376 6.554950 24 C 4.958614 5.569073 7.078225 5.360960 3.596194 25 C 5.686903 3.496408 4.291714 6.627778 6.184761 26 C 6.194844 6.718025 8.379666 6.637335 4.749025 27 C 5.235707 5.799999 7.084946 5.411840 4.131521 28 C 7.387078 7.837606 9.481642 7.716414 5.997688 29 C 6.600340 7.063793 8.354714 6.686979 5.520036 30 C 7.569651 7.996586 9.478819 7.745893 6.328444 31 C 8.946676 9.316513 10.778624 9.055798 7.742062 32 H 1.093561 2.836900 2.640376 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160422 2.587853 34 H 2.782071 1.089290 2.839063 4.260861 3.141263 35 H 2.173296 4.203746 3.569616 1.090481 2.757895 36 H 2.180747 4.267429 2.727670 1.092715 3.453358 37 H 2.171391 4.724917 4.037384 1.093349 2.723344 38 H 3.237059 2.423143 2.760999 3.798058 3.772360 39 H 3.776795 3.894182 2.133264 3.661257 4.979680 40 H 5.166474 5.106208 3.433352 5.650700 6.483483 41 H 5.647081 5.736942 3.432412 5.415941 7.060470 42 H 5.131150 2.887204 3.962610 6.447258 5.649762 43 H 4.968758 5.514317 7.241449 5.806997 3.512379 44 H 6.537303 4.480265 5.094925 7.347585 7.024066 45 H 6.384072 6.908072 8.652069 6.940904 4.881729 46 H 4.579963 5.191835 6.236058 4.654985 3.720353 47 H 8.327707 8.744692 10.467206 8.689909 6.895531 48 H 7.060024 7.484196 8.597852 7.017035 6.147876 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671291 6.867347 0.000000 19 C 1.387590 2.790723 8.033404 0.000000 20 C 2.761474 1.394661 8.202414 2.429777 0.000000 21 C 3.805963 4.352057 6.840924 4.573866 5.043309 22 C 6.693536 7.347577 1.374771 8.044533 8.610288 23 C 2.371714 2.392421 8.690965 1.389845 1.388854 24 C 7.943456 7.846097 1.474391 9.299761 9.217406 25 C 4.956715 4.416603 7.272383 5.641797 5.158814 26 C 9.162243 9.209603 2.517895 10.531452 10.576825 27 C 8.138277 7.622323 2.489575 9.448117 8.999667 28 C 10.356848 10.203582 3.790190 11.719919 11.585257 29 C 9.459637 8.791292 3.771810 10.753222 10.159567 30 C 10.498890 10.024455 4.287607 11.829371 11.404233 31 C 11.845388 11.243201 5.719864 13.162123 12.614265 32 H 2.750441 3.860001 4.323020 3.979190 4.826950 33 H 4.150027 4.513188 3.632507 5.486138 5.771248 34 H 2.901657 4.138225 4.797326 4.180597 5.133450 35 H 4.585679 3.871377 4.122713 5.609721 5.026185 36 H 3.396497 3.027134 5.370717 4.181586 3.873798 37 H 4.567152 4.653682 4.315403 5.530934 5.601399 38 H 4.050250 2.937780 4.959915 5.113309 4.262210 39 H 3.355468 1.083154 6.668365 3.873819 2.151029 40 H 2.155725 3.873639 8.677661 1.082972 3.415619 41 H 3.845198 2.168397 8.976596 3.404551 1.083821 42 H 3.727545 4.830877 7.113657 4.420534 5.399418 43 H 7.614377 8.389057 2.218598 8.953268 9.637651 44 H 5.848140 4.977508 7.979147 6.432614 5.630217 45 H 9.289933 9.603807 2.749818 10.659599 10.943638 46 H 7.373653 6.660976 2.676362 8.640279 8.028242 47 H 11.289533 11.234507 4.665268 12.660560 12.614380 48 H 9.794279 8.868600 4.638837 11.034972 10.205849 21 22 23 24 25 21 C 0.000000 22 C 6.929239 0.000000 23 C 5.118682 8.891068 0.000000 24 C 7.808648 2.546141 9.845978 0.000000 25 C 2.096542 7.723285 5.706251 7.934622 0.000000 26 C 8.869006 3.039612 11.152172 1.406588 9.066679 27 C 7.936353 3.785966 9.804151 1.406209 7.702097 28 C 9.889326 4.425659 12.257752 2.431607 9.869751 29 C 9.059402 4.970877 11.040458 2.431449 8.627956 30 C 9.982952 5.237009 12.215361 2.813404 9.676549 31 C 11.200046 6.645674 13.488108 4.245677 10.739946 32 H 4.987348 4.229481 4.849483 5.704779 6.083191 33 H 3.211534 3.872679 6.152171 4.639165 3.882420 34 H 2.657685 4.647866 5.124003 6.047196 4.151559 35 H 6.444107 4.884756 5.766830 4.929718 6.572529 36 H 6.206062 5.795436 4.357332 6.425135 6.646285 37 H 7.052034 4.632479 5.965925 5.385457 7.644049 38 H 3.708980 5.719578 5.165671 5.633063 3.180316 39 H 4.731575 7.338942 3.378339 7.478479 4.354890 40 H 5.081552 8.537175 2.164755 10.008288 6.384878 41 H 5.827957 9.486177 2.145993 9.897086 5.629583 42 H 1.080824 6.995124 5.199193 8.199070 3.155421 43 H 7.676024 1.079824 9.863072 2.953292 8.538009 44 H 3.141000 8.543577 6.308612 8.499114 1.081058 45 H 9.047135 2.742931 11.397159 2.166784 9.472440 46 H 7.318553 4.048886 8.898896 2.148982 6.977192 47 H 10.750991 5.085912 13.248474 3.414307 10.791337 48 H 9.363571 5.911738 11.191046 3.414182 8.700602 26 27 28 29 30 26 C 0.000000 27 C 2.418510 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419473 1.406199 1.405029 0.000000 31 C 3.728169 3.730023 2.459698 2.460730 1.432274 32 H 6.832047 6.155057 8.101096 7.537022 8.417768 33 H 5.737530 4.919849 6.829032 6.155746 7.016897 34 H 7.088932 6.485667 8.300332 7.790021 8.618195 35 H 6.265231 4.727649 7.209775 5.916530 7.067705 36 H 7.719015 6.400150 8.782320 7.643977 8.757383 37 H 6.541961 5.591830 7.646978 6.848359 7.788460 38 H 6.968511 5.261034 7.813500 6.331132 7.543002 39 H 8.871364 7.075428 9.757750 8.151924 9.444695 40 H 11.180774 10.266042 12.418326 11.598626 12.618270 41 H 11.281326 9.550860 12.218178 10.634100 11.930861 42 H 9.191387 8.490093 10.293191 9.670281 10.518893 43 H 2.930779 4.329787 4.270006 5.333132 5.316466 44 H 9.628304 8.115760 10.317826 8.916969 9.997325 45 H 1.084709 3.408052 2.132913 3.877550 3.394831 46 H 3.396693 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268784 0.000000 34 H 9.977620 2.631071 1.779306 0.000000 35 H 8.313092 3.063898 4.267095 4.763530 0.000000 36 H 10.040748 2.504035 4.731511 4.558128 1.775899 37 H 9.103285 2.482568 4.865171 4.903078 1.774249 38 H 8.706546 4.050763 2.605251 3.473453 3.495099 39 H 10.594596 4.317732 4.553260 4.597400 3.562707 40 H 13.977861 4.505867 6.160839 4.659643 6.480022 41 H 13.078808 5.804859 6.626888 6.134037 5.586637 42 H 11.782960 4.949532 3.596888 2.559687 6.876184 43 H 6.654791 5.163674 4.723452 5.438742 5.937393 44 H 10.961301 7.016724 4.777740 5.204024 7.174056 45 H 4.590678 6.867122 5.949356 7.117222 6.727675 46 H 4.607559 5.584873 4.428478 5.976640 3.873453 47 H 2.679846 8.980365 7.719674 9.141978 8.227998 48 H 2.681614 8.062951 6.639263 8.306899 6.133175 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004906 4.832117 0.000000 39 H 3.170383 4.718236 2.451171 0.000000 40 H 4.986702 6.178161 6.089536 4.956699 0.000000 41 H 4.538075 6.305097 4.812199 2.502808 4.302947 42 H 6.468251 7.227320 4.536299 5.386987 4.711020 43 H 6.827231 5.587352 6.720135 8.402103 9.377431 44 H 7.336355 8.394762 3.707972 4.753279 7.210382 45 H 8.027448 6.749826 7.501828 9.376940 11.219787 46 H 5.571713 4.982109 4.346116 6.057554 9.511311 47 H 9.767139 8.559414 8.845197 10.815276 13.320775 48 H 7.890428 7.263392 6.407393 8.122857 11.938864 41 42 43 44 45 41 H 0.000000 42 H 6.272919 0.000000 43 H 10.532539 7.670427 0.000000 44 H 5.916977 4.170808 9.359741 0.000000 45 H 11.718430 9.246819 2.269507 10.116375 0.000000 46 H 8.533376 7.936886 4.799424 7.367317 4.300681 47 H 13.268787 11.107564 4.719938 11.245647 2.456077 48 H 10.577455 10.064985 6.354219 8.869190 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3067528015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3279 568. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000639 -0.000000989 -0.000000867 2 9 0.000000117 -0.000001099 -0.000000275 3 9 -0.000000349 -0.000000043 -0.000000218 4 8 -0.000000275 0.000000491 0.000000124 5 7 -0.000000663 -0.000000027 0.000000963 6 7 0.000000039 -0.000000074 -0.000000519 7 7 -0.000000279 -0.000000062 0.000001580 8 7 -0.000000663 -0.000000617 0.000002047 9 7 -0.000000345 0.000001483 0.000000133 10 6 -0.000000143 -0.000000218 0.000000266 11 6 0.000000063 -0.000000109 -0.000000827 12 6 -0.000000071 -0.000000518 0.000000271 13 6 -0.000000143 -0.000000109 -0.000000212 14 6 0.000000105 0.000000280 -0.000001081 15 6 -0.000000142 -0.000000353 -0.000000682 16 6 0.000000601 -0.000000485 -0.000000165 17 6 0.000000024 0.000000529 0.000000282 18 6 0.000000711 -0.000000138 0.000000367 19 6 -0.000000313 -0.000000603 -0.000000373 20 6 -0.000000043 0.000000535 -0.000000003 21 6 0.000000448 -0.000001247 0.000001504 22 6 0.000000079 -0.000001005 -0.000000928 23 6 0.000000491 0.000000007 0.000000230 24 6 0.000000124 0.000000080 -0.000000381 25 6 0.000000074 -0.000000345 0.000001723 26 6 -0.000000119 -0.000000071 -0.000000626 27 6 -0.000000130 0.000000599 -0.000000048 28 6 -0.000000328 0.000000093 -0.000000049 29 6 -0.000000279 0.000001026 -0.000000165 30 6 -0.000000053 0.000000883 -0.000000193 31 6 0.000000532 0.000001402 -0.000000351 32 1 0.000000335 -0.000000653 -0.000000725 33 1 -0.000000057 -0.000000489 0.000000538 34 1 -0.000000017 -0.000001060 0.000000336 35 1 0.000000114 0.000000793 -0.000000920 36 1 0.000000174 0.000000444 -0.000001123 37 1 0.000000293 0.000000175 -0.000001551 38 1 -0.000000057 0.000000624 0.000000602 39 1 -0.000000134 0.000000882 0.000000231 40 1 0.000000232 -0.000000995 -0.000000229 41 1 -0.000000158 0.000000933 0.000000156 42 1 -0.000000202 -0.000001236 0.000001312 43 1 0.000000183 -0.000001160 -0.000001039 44 1 -0.000000557 0.000000390 0.000002212 45 1 0.000000214 -0.000000523 -0.000000659 46 1 -0.000000111 0.000000910 -0.000000242 47 1 0.000000201 0.000000091 -0.000000377 48 1 -0.000000163 0.000001575 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002212 RMS 0.000000663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000114 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= 3.23D-11 DEPred=-1.61D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00092 0.00242 0.00311 0.00475 0.00594 Eigenvalues --- 0.00720 0.00956 0.01211 0.01415 0.01461 Eigenvalues --- 0.01749 0.01819 0.01919 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02128 0.02131 Eigenvalues --- 0.02143 0.02150 0.02162 0.02190 0.02200 Eigenvalues --- 0.02203 0.02228 0.02234 0.02260 0.02375 Eigenvalues --- 0.02445 0.02589 0.02856 0.03050 0.03812 Eigenvalues --- 0.04756 0.04873 0.05192 0.05526 0.05599 Eigenvalues --- 0.05615 0.05824 0.05921 0.06430 0.07109 Eigenvalues --- 0.07926 0.08129 0.08270 0.09406 0.12294 Eigenvalues --- 0.14093 0.14955 0.15194 0.15966 0.15991 Eigenvalues --- 0.16002 0.16005 0.16007 0.16011 0.16015 Eigenvalues --- 0.16018 0.16088 0.16134 0.16331 0.17309 Eigenvalues --- 0.18169 0.18664 0.19875 0.20588 0.21959 Eigenvalues --- 0.22379 0.22692 0.22982 0.23951 0.24055 Eigenvalues --- 0.24167 0.24439 0.24793 0.24951 0.25030 Eigenvalues --- 0.25203 0.25614 0.25769 0.26127 0.26486 Eigenvalues --- 0.27069 0.27609 0.28257 0.29152 0.30804 Eigenvalues --- 0.31708 0.31970 0.33063 0.34159 0.34433 Eigenvalues --- 0.34537 0.34663 0.34719 0.34837 0.35197 Eigenvalues --- 0.35270 0.35438 0.35495 0.35530 0.35562 Eigenvalues --- 0.35640 0.35719 0.35786 0.36000 0.36117 Eigenvalues --- 0.36225 0.40609 0.40931 0.41701 0.41946 Eigenvalues --- 0.42536 0.42989 0.43859 0.44544 0.45469 Eigenvalues --- 0.45683 0.46165 0.46533 0.46922 0.47130 Eigenvalues --- 0.47262 0.48122 0.49386 0.49701 0.50883 Eigenvalues --- 0.51484 0.53211 0.53506 0.54850 0.59534 Eigenvalues --- 0.62159 0.63631 1.25387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.35757189D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27077 0.72923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R26 2.06071 0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62216 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 -0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.475527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798308 2.573606 2 9 0 -3.572331 -1.095900 1.759673 3 9 0 -7.055157 -1.116419 -1.391835 4 8 0 -0.881661 0.251760 -1.296562 5 7 0 -2.100866 2.061818 0.695089 6 7 0 1.546230 -1.029831 0.246303 7 7 0 -1.783324 2.763933 -0.428301 8 7 0 -3.431129 3.812778 0.715456 9 7 0 8.647339 1.037880 -1.643445 10 6 0 -1.568006 -0.225720 -0.156626 11 6 0 -0.895568 -1.586820 0.253553 12 6 0 -1.421193 0.808188 0.996138 13 6 0 -3.056805 -0.467989 -0.479437 14 6 0 -0.814545 -2.554465 -0.941453 15 6 0 0.474558 -1.415529 0.869737 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549148 -0.280420 -1.777048 18 6 0 2.658457 -1.001095 1.070197 19 6 0 -5.327561 -1.112583 0.206104 20 6 0 -4.888643 -0.493095 -2.102013 21 6 0 -3.084934 2.704291 1.356062 22 6 0 2.416301 -1.385617 2.367694 23 6 0 -5.756776 -0.905734 -1.099522 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611856 3.799152 -0.368167 26 6 0 5.139263 -0.614069 1.258898 27 6 0 4.010798 -0.107230 -0.819291 28 6 0 6.345912 -0.201219 0.711850 29 6 0 5.213335 0.307492 -1.376586 30 6 0 6.392704 0.264632 -0.614117 31 6 0 7.636223 0.691126 -1.182598 32 1 0 -1.540982 -2.026091 1.019292 33 1 0 -0.359509 1.019342 1.139401 34 1 0 -1.841213 0.425667 1.925553 35 1 0 -0.158878 -2.148449 -1.712427 36 1 0 -1.805014 -2.721187 -1.371802 37 1 0 -0.415314 -3.518363 -0.614457 38 1 0 -1.052801 1.212432 -1.364474 39 1 0 -2.850136 0.033502 -2.542592 40 1 0 -6.007878 -1.435807 0.984257 41 1 0 -5.258272 -0.344650 -3.109985 42 1 0 -3.504676 2.338156 2.282314 43 1 0 3.104595 -1.445405 3.197572 44 1 0 -2.617168 4.566066 -1.130074 45 1 0 5.127268 -0.977217 2.280941 46 1 0 3.098120 -0.075070 -1.402067 47 1 0 7.255185 -0.238718 1.301708 48 1 0 5.246816 0.666092 -2.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155360 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338007 8.756418 3.149217 4.802188 7 N 6.021776 4.783941 6.616476 2.806757 1.362279 8 N 7.242202 5.020503 6.470799 4.819632 2.199063 9 N 9.388162 12.862914 15.851583 9.567662 11.047221 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060681 2.381942 4.152078 2.432485 2.948432 14 C 3.922587 4.126606 6.419974 2.829401 5.063888 15 C 1.768500 4.155894 7.867705 3.051563 4.330733 16 C 5.261372 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629593 3.624828 2.762168 3.700684 18 C 2.554217 6.269536 10.021437 4.438877 5.672151 19 C 6.561751 2.344075 2.353298 4.887276 4.552745 20 C 7.443159 4.124157 2.363614 4.154451 4.703516 21 C 6.040748 3.852520 6.157226 4.231517 1.348350 22 C 1.725421 6.026387 10.193873 5.194645 5.923446 23 C 7.528238 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645593 11.182514 5.224098 6.603766 25 C 7.163261 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739268 12.489300 6.597846 7.739362 27 C 4.998041 8.070463 11.126618 4.928775 6.659621 28 C 6.106560 10.013488 13.596020 7.515100 8.744694 29 C 6.318788 9.433640 12.350857 6.095777 7.801733 30 C 6.798240 10.333820 13.540942 7.306318 8.779785 31 C 8.226541 11.725277 14.803637 8.529970 10.010765 32 H 2.780859 2.353678 6.086638 3.314588 4.138789 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478422 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981466 6.980439 2.540938 5.224347 36 H 4.792158 3.946024 5.489962 3.113946 5.218880 37 H 3.806421 4.633744 7.103603 3.859608 5.974480 38 H 5.276015 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955277 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498989 42 H 5.943790 3.474258 6.167607 4.903224 2.136897 43 H 2.457794 6.838936 11.153092 6.242424 6.757208 44 H 8.098456 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.716010 12.724785 7.100434 7.999787 46 H 4.926662 7.452088 10.206545 3.994573 5.999484 47 H 6.805867 10.871044 14.588057 8.555691 9.653815 48 H 7.141061 9.908671 12.471229 6.240727 8.094057 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642112 12.615620 0.000000 10 C 3.241513 3.009684 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411315 1.555437 13 C 4.693644 3.474146 4.460141 11.857889 1.542538 14 C 3.050989 5.430213 7.080512 10.145195 2.570352 15 C 1.298427 4.924514 6.527893 8.895484 2.577039 16 C 5.538377 4.359459 4.739069 12.953577 2.585484 17 C 5.533394 3.768998 4.793828 12.268254 2.560017 18 C 1.384440 6.012516 7.770603 6.883893 4.468701 19 C 6.874407 5.290696 5.302365 14.259844 3.879737 20 C 6.870973 4.801307 5.348180 13.630003 3.857804 21 C 6.051686 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532473 7.996602 7.796692 4.857186 23 C 7.427014 5.450259 5.564813 14.544827 4.347098 24 C 2.462242 6.700527 8.589661 5.409709 5.570159 25 C 6.402056 1.327313 1.358541 11.662780 4.163408 26 C 3.756074 7.885414 9.661467 4.843462 6.866002 27 C 2.839151 6.478295 8.550099 4.846444 5.619272 28 C 4.892881 8.727918 10.568951 3.518429 7.961467 29 C 4.227276 7.475733 9.559835 3.520946 6.910803 30 C 5.089623 8.551518 10.529235 2.596307 7.988907 31 C 6.487794 9.674366 11.654768 1.164033 9.306506 32 H 3.334805 5.009849 6.144702 10.967222 2.150546 33 H 2.937443 2.743818 4.173472 9.426976 2.165717 34 H 4.051311 3.318354 3.932518 11.096047 2.198730 35 H 2.827601 5.330976 7.220698 9.365197 2.846585 36 H 4.087761 5.565718 7.049369 11.111078 2.785710 37 H 3.283497 6.432212 8.038000 10.195579 3.518495 38 H 3.791741 1.953776 4.091987 9.705720 1.947463 39 H 5.313816 3.614356 5.023481 11.576232 2.721008 40 H 7.600917 6.122091 5.853165 15.093022 4.741138 41 H 7.618096 5.378660 5.937732 14.050912 4.728058 42 H 6.403150 3.239101 2.152896 12.836423 4.033929 43 H 3.363212 7.399813 8.747862 7.766862 5.879751 44 H 7.109314 2.106054 2.153127 11.815276 5.000955 45 H 4.119024 8.312189 9.931816 5.643786 7.164718 46 H 2.457042 5.730328 7.888623 5.664869 4.831827 47 H 5.859343 9.680056 11.443584 3.498817 8.942908 48 H 4.855044 7.596706 9.742286 3.503369 7.229674 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853120 4.508257 17 C 3.587689 3.661123 1.400493 3.653430 4.948146 18 C 3.693382 4.463466 5.945568 4.303653 2.231895 19 C 4.457546 4.424164 2.458007 4.874754 5.847800 20 C 4.763358 4.828570 2.447246 4.711096 6.200492 21 C 4.941912 2.548095 3.665134 6.171528 5.466206 22 C 3.934279 4.628208 6.237234 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212384 6.554951 24 C 4.958615 5.569068 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194848 6.717994 8.379659 6.637357 4.749027 27 C 5.235705 5.800025 7.084960 5.411822 4.131519 28 C 7.387081 7.837579 9.481636 7.716432 5.997690 29 C 6.600338 7.063815 8.354727 6.686963 5.520034 30 C 7.569652 7.996584 9.478823 7.745895 6.328445 31 C 8.946677 9.316511 10.778629 9.055799 7.742062 32 H 1.093561 2.836904 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141264 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772360 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650705 6.483479 41 H 5.647084 5.736937 3.432412 5.415950 7.060474 42 H 5.131156 2.887205 3.962613 6.447265 5.649763 43 H 4.968757 5.514322 7.241449 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024064 45 H 6.384080 6.908020 8.652055 6.940942 4.881735 46 H 4.579957 5.191890 6.236084 4.654945 3.720349 47 H 8.327711 8.744651 10.467195 8.689936 6.895534 48 H 7.060019 7.484235 8.597873 7.017005 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805971 4.352054 6.840917 4.573872 5.043305 22 C 6.693531 7.347580 1.374771 8.044528 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299761 9.217414 25 C 4.956724 4.416602 7.272377 5.641806 5.158814 26 C 9.162232 9.209603 2.517896 10.531444 10.576827 27 C 8.138287 7.622341 2.489575 9.448128 8.999684 28 C 10.356838 10.203583 3.790191 11.719912 11.585260 29 C 9.459647 8.791310 3.771810 10.753233 10.159584 30 C 10.498890 10.024466 4.287608 11.829374 11.404244 31 C 11.845390 11.243212 5.719865 13.162126 12.614277 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150025 4.513187 3.632502 5.486136 5.771246 34 H 2.901652 4.138219 4.797323 4.180591 5.133443 35 H 4.585683 3.871387 4.122717 5.609729 5.026196 36 H 3.396503 3.027139 5.370721 4.181594 3.873806 37 H 4.567154 4.653688 4.315409 5.530938 5.601406 38 H 4.050255 2.937784 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727552 4.830874 7.113651 4.420538 5.399414 43 H 7.614372 8.389061 2.218597 8.953263 9.637653 44 H 5.848150 4.977508 7.979141 6.432624 5.630219 45 H 9.289914 9.603802 2.749819 10.659584 10.943635 46 H 7.373673 6.661003 2.676362 8.640298 8.028266 47 H 11.289518 11.234505 4.665268 12.660548 12.614380 48 H 9.794296 8.868624 4.638837 11.034989 10.205872 21 22 23 24 25 21 C 0.000000 22 C 6.929238 0.000000 23 C 5.118683 8.891066 0.000000 24 C 7.808637 2.546141 9.845982 0.000000 25 C 2.096542 7.723285 5.706255 7.934612 0.000000 26 C 8.868956 3.039611 11.152169 1.406588 9.066626 27 C 7.936386 3.785969 9.804164 1.406209 7.702135 28 C 9.889280 4.425659 12.257751 2.431607 9.869702 29 C 9.059431 4.970880 11.040472 2.431449 8.627990 30 C 9.982943 5.237012 12.215368 2.813405 9.676540 31 C 11.200038 6.645677 13.488116 4.245678 10.739938 32 H 4.987356 4.229479 4.849483 5.704778 6.083195 33 H 3.211532 3.872680 6.152169 4.639158 3.882418 34 H 2.657685 4.647866 5.123996 6.047191 4.151559 35 H 6.444107 4.884757 5.766840 4.929722 6.572526 36 H 6.206066 5.795436 4.357342 6.425138 6.646285 37 H 7.052038 4.632480 5.965931 5.385463 7.644048 38 H 3.708979 5.719581 5.165676 5.633062 3.180315 39 H 4.731569 7.338948 3.378339 7.478490 4.354884 40 H 5.081560 8.537167 2.164755 10.008285 6.384889 41 H 5.827951 9.486182 2.145993 9.897097 5.629580 42 H 1.080824 6.995123 5.199191 8.199061 3.155421 43 H 7.676028 1.079824 9.863070 2.953293 8.538014 44 H 3.141000 8.543578 6.308618 8.499104 1.081058 45 H 9.047053 2.742929 11.397151 2.166785 9.472356 46 H 7.318626 4.048890 8.898917 2.148982 6.977276 47 H 10.750922 5.085912 13.248469 3.414307 10.791264 48 H 9.363628 5.911742 11.191066 3.414182 8.700669 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730023 2.459699 2.460730 1.432274 32 H 6.832049 6.155053 8.101098 7.537018 8.417767 33 H 5.737491 4.919880 6.829000 6.155770 7.016893 34 H 7.088901 6.485690 8.300306 7.790041 8.618192 35 H 6.265253 4.727628 7.209794 5.916512 7.067707 36 H 7.719036 6.400133 8.782337 7.643961 8.757384 37 H 6.541995 5.591802 7.647007 6.848335 7.788463 38 H 6.968489 5.261061 7.813481 6.331155 7.543003 39 H 8.871368 7.075449 9.757755 8.151944 9.444708 40 H 11.180762 10.266049 12.418315 11.598634 12.618269 41 H 11.281332 9.550879 12.218186 10.634120 11.930876 42 H 9.191338 8.490125 10.293147 9.670308 10.518885 43 H 2.930776 4.329792 4.270005 5.333137 5.316470 44 H 9.628251 8.115800 10.317776 8.917006 9.997316 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268787 0.000000 34 H 9.977618 2.631076 1.779307 0.000000 35 H 8.313093 3.063898 4.267092 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558130 1.775899 37 H 9.103287 2.482567 4.865171 4.903081 1.774249 38 H 8.706548 4.050764 2.605249 3.473452 3.495095 39 H 10.594611 4.317733 4.553259 4.597394 3.562716 40 H 13.977862 4.505865 6.160836 4.659637 6.480028 41 H 13.078824 5.804861 6.626886 6.134029 5.586651 42 H 11.782952 4.949543 3.596887 2.559689 6.876187 43 H 6.654796 5.163670 4.723459 5.438746 5.937392 44 H 10.961293 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867129 5.949293 7.117170 6.727713 46 H 4.607559 5.584866 4.428543 5.976688 3.873405 47 H 2.679847 8.980368 7.719625 9.141938 8.228026 48 H 2.681614 8.062945 6.639307 8.306934 6.133142 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170385 4.718242 2.451173 0.000000 40 H 4.986711 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468259 7.227327 4.536299 5.386981 4.711026 43 H 6.827229 5.587350 6.720141 8.402110 9.377421 44 H 7.336353 8.394761 3.707971 4.753274 7.210394 45 H 8.027484 6.749887 7.501791 9.376940 11.219768 46 H 5.571676 4.982049 4.346173 6.057585 9.511328 47 H 9.767165 8.559457 8.845167 10.815278 13.320760 48 H 7.890399 7.263348 6.407434 8.122884 11.938878 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670430 0.000000 44 H 5.916976 4.170808 9.359747 0.000000 45 H 11.718433 9.246738 2.269497 10.116289 0.000000 46 H 8.533401 7.936954 4.799431 7.367404 4.300682 47 H 13.268792 11.107496 4.719935 11.245571 2.456075 48 H 10.577480 10.065039 6.354226 8.869262 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063502421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3000 296. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000001082 -0.000000853 2 9 0.000000181 -0.000001121 -0.000000253 3 9 0.000000011 -0.000000004 -0.000000100 4 8 -0.000000115 0.000000532 0.000000205 5 7 -0.000000122 -0.000000479 0.000001004 6 7 0.000000127 0.000000062 -0.000000564 7 7 -0.000000335 -0.000000029 0.000001521 8 7 -0.000000388 -0.000000525 0.000001942 9 7 -0.000000236 0.000001498 0.000000092 10 6 0.000000001 -0.000000054 0.000000035 11 6 0.000000110 -0.000000163 -0.000000621 12 6 -0.000000042 -0.000000532 0.000000507 13 6 -0.000000017 -0.000000077 -0.000000029 14 6 0.000000159 0.000000340 -0.000001072 15 6 0.000000093 -0.000000401 -0.000000551 16 6 0.000000102 -0.000000560 -0.000000231 17 6 -0.000000039 0.000000476 0.000000150 18 6 0.000000152 -0.000000279 -0.000000435 19 6 0.000000137 -0.000000575 -0.000000140 20 6 -0.000000047 0.000000520 0.000000056 21 6 -0.000000077 -0.000001028 0.000001429 22 6 0.000000216 -0.000000865 -0.000000724 23 6 -0.000000016 -0.000000023 -0.000000083 24 6 0.000000024 0.000000117 -0.000000433 25 6 -0.000000308 -0.000000087 0.000001823 26 6 0.000000138 -0.000000116 -0.000000466 27 6 -0.000000056 0.000000726 -0.000000241 28 6 0.000000056 0.000000222 -0.000000298 29 6 -0.000000191 0.000001080 -0.000000131 30 6 -0.000000123 0.000000817 -0.000000113 31 6 0.000000091 0.000001288 -0.000000138 32 1 0.000000239 -0.000000599 -0.000000805 33 1 -0.000000073 -0.000000561 0.000000521 34 1 0.000000067 -0.000001027 0.000000310 35 1 0.000000106 0.000000762 -0.000000933 36 1 0.000000171 0.000000457 -0.000001093 37 1 0.000000280 0.000000228 -0.000001525 38 1 -0.000000173 0.000000488 0.000000632 39 1 -0.000000151 0.000000888 0.000000207 40 1 0.000000161 -0.000000985 -0.000000299 41 1 -0.000000144 0.000000933 0.000000150 42 1 -0.000000115 -0.000001341 0.000001294 43 1 0.000000271 -0.000001171 -0.000000790 44 1 -0.000000484 0.000000294 0.000002234 45 1 0.000000194 -0.000000577 -0.000000657 46 1 -0.000000076 0.000000909 -0.000000151 47 1 0.000000089 0.000000057 -0.000000436 48 1 -0.000000184 0.000001563 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000024 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= -4.55D-11 DEPred=-5.48D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00243 0.00297 0.00479 0.00619 Eigenvalues --- 0.00711 0.00958 0.01230 0.01416 0.01458 Eigenvalues --- 0.01751 0.01839 0.01918 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02203 0.02228 0.02233 0.02260 0.02385 Eigenvalues --- 0.02445 0.02585 0.02856 0.03055 0.03813 Eigenvalues --- 0.04750 0.04891 0.05187 0.05527 0.05601 Eigenvalues --- 0.05611 0.05826 0.05994 0.06424 0.07135 Eigenvalues --- 0.07993 0.08125 0.08274 0.09426 0.12369 Eigenvalues --- 0.14076 0.15192 0.15268 0.15977 0.15999 Eigenvalues --- 0.16002 0.16005 0.16009 0.16011 0.16018 Eigenvalues --- 0.16024 0.16095 0.16128 0.16335 0.17320 Eigenvalues --- 0.18170 0.18746 0.20054 0.20832 0.21965 Eigenvalues --- 0.22384 0.22699 0.23060 0.23966 0.24079 Eigenvalues --- 0.24176 0.24437 0.24817 0.24958 0.25031 Eigenvalues --- 0.25212 0.25611 0.25767 0.26152 0.26470 Eigenvalues --- 0.27019 0.27580 0.28269 0.29196 0.30807 Eigenvalues --- 0.31689 0.31969 0.33160 0.34255 0.34441 Eigenvalues --- 0.34536 0.34663 0.34718 0.34854 0.35192 Eigenvalues --- 0.35263 0.35438 0.35498 0.35537 0.35573 Eigenvalues --- 0.35642 0.35717 0.35790 0.36014 0.36137 Eigenvalues --- 0.36210 0.40533 0.41009 0.41660 0.41972 Eigenvalues --- 0.42374 0.43002 0.43934 0.44405 0.45448 Eigenvalues --- 0.45689 0.46173 0.46696 0.46926 0.47140 Eigenvalues --- 0.47306 0.48050 0.49382 0.49490 0.50906 Eigenvalues --- 0.51490 0.53018 0.53591 0.54815 0.59553 Eigenvalues --- 0.62628 0.63770 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.56027680D-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= 9.00620988D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27700 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 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1.12562 D48 -3.09331 -0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 -0.00000 -0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 -0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 0.00000 0.00000 0.00000 0.00000 1.96596 D64 -1.21213 0.00000 0.00000 0.00000 0.00000 -1.21212 D65 -2.13129 0.00000 0.00000 0.00000 0.00000 -2.13128 D66 0.97382 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0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13663 0.00000 0.00000 -0.00000 -0.00000 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00084 D89 -3.05829 -0.00000 0.00000 -0.00001 -0.00001 -3.05830 D90 0.08422 -0.00000 0.00000 -0.00001 -0.00001 0.08421 D91 0.08759 -0.00000 0.00000 -0.00001 -0.00001 0.08758 D92 -3.05309 0.00000 0.00000 -0.00001 -0.00001 -3.05309 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.015492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798316 2.573603 2 9 0 -3.572330 -1.095899 1.759674 3 9 0 -7.055159 -1.116414 -1.391831 4 8 0 -0.881662 0.251758 -1.296564 5 7 0 -2.100862 2.061817 0.695088 6 7 0 1.546229 -1.029832 0.246302 7 7 0 -1.783320 2.763932 -0.428303 8 7 0 -3.431123 3.812780 0.715456 9 7 0 8.647336 1.037889 -1.643442 10 6 0 -1.568006 -0.225722 -0.156627 11 6 0 -0.895568 -1.586823 0.253551 12 6 0 -1.421190 0.808187 0.996136 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814546 -2.554466 -0.941455 15 6 0 0.474557 -1.415532 0.869735 16 6 0 -3.985491 -0.887739 0.477583 17 6 0 -3.549150 -0.280420 -1.777048 18 6 0 2.658456 -1.001098 1.070196 19 6 0 -5.327562 -1.112580 0.206106 20 6 0 -4.888645 -0.493093 -2.102011 21 6 0 -3.084929 2.704292 1.356062 22 6 0 2.416301 -1.385624 2.367692 23 6 0 -5.756777 -0.905731 -1.099519 24 6 0 3.951662 -0.572755 0.506310 25 6 0 -2.611851 3.799151 -0.368169 26 6 0 5.139261 -0.614063 1.258901 27 6 0 4.010798 -0.107235 -0.819292 28 6 0 6.345910 -0.201210 0.711854 29 6 0 5.213334 0.307490 -1.376587 30 6 0 6.392702 0.264636 -0.614115 31 6 0 7.636221 0.691133 -1.182596 32 1 0 -1.540983 -2.026093 1.019290 33 1 0 -0.359506 1.019339 1.139398 34 1 0 -1.841210 0.425666 1.925552 35 1 0 -0.158879 -2.148451 -1.712429 36 1 0 -1.805015 -2.721188 -1.371804 37 1 0 -0.415316 -3.518365 -0.614460 38 1 0 -1.052800 1.212429 -1.364476 39 1 0 -2.850137 0.033501 -2.542592 40 1 0 -6.007878 -1.435803 0.984261 41 1 0 -5.258274 -0.344647 -3.109982 42 1 0 -3.504670 2.338158 2.282314 43 1 0 3.104595 -1.445414 3.197570 44 1 0 -2.617163 4.566065 -1.130076 45 1 0 5.127265 -0.977206 2.280946 46 1 0 3.098121 -0.075080 -1.402070 47 1 0 7.255181 -0.238704 1.301713 48 1 0 5.246816 0.666086 -2.399631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155363 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756418 3.149216 4.802185 7 N 6.021779 4.783941 6.616476 2.806757 1.362279 8 N 7.242205 5.020504 6.470800 4.819632 2.199063 9 N 9.388162 12.862911 15.851583 9.567660 11.047213 10 C 3.913740 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743293 2.972530 6.414677 2.420161 1.457454 13 C 5.060681 2.381942 4.152078 2.432485 2.948433 14 C 3.922586 4.126607 6.419975 2.829399 5.063887 15 C 1.768499 4.155894 7.867705 3.051563 4.330733 16 C 5.261372 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629592 3.624828 2.762167 3.700684 18 C 2.554216 6.269534 10.021437 4.438878 5.672148 19 C 6.561751 2.344075 2.353298 4.887275 4.552746 20 C 7.443159 4.124157 2.363614 4.154451 4.703516 21 C 6.040751 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026386 10.193873 5.194646 5.923446 23 C 7.528238 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182514 5.224098 6.603761 25 C 7.163264 5.423260 6.704748 4.054562 2.099989 26 C 4.729097 8.739265 12.489300 6.597845 7.739354 27 C 4.998041 8.070461 11.126619 4.928775 6.659618 28 C 6.106560 10.013484 13.596019 7.515099 8.744686 29 C 6.318788 9.433638 12.350857 6.095776 7.801729 30 C 6.798240 10.333818 13.540942 7.306317 8.779778 31 C 8.226542 11.725274 14.803637 8.529969 10.010757 32 H 2.780859 2.353678 6.086637 3.314587 4.138790 33 H 3.351905 3.896307 7.469962 2.606864 2.077617 34 H 3.478424 2.310725 6.369325 3.366453 2.063602 35 H 4.396067 4.981467 6.980441 2.540937 5.224346 36 H 4.792157 3.946026 5.489964 3.113944 5.218880 37 H 3.806419 4.633745 7.103604 3.859607 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893333 40 H 6.955277 2.578507 2.616222 5.859020 5.251833 41 H 8.399982 5.207719 2.603164 4.774821 5.498989 42 H 5.943793 3.474260 6.167608 4.903224 2.136897 43 H 2.457794 6.838935 11.153091 6.242426 6.757209 44 H 8.098459 6.428128 7.214908 4.653270 3.141503 45 H 4.459626 8.716007 12.724784 7.100432 7.999777 46 H 4.926662 7.452088 10.206546 3.994574 5.999485 47 H 6.805867 10.871040 14.588056 8.555689 9.653804 48 H 7.141061 9.908670 12.471230 6.240727 8.094055 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642104 12.615609 0.000000 10 C 3.241512 3.009683 4.532243 10.400026 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411309 1.555437 13 C 4.693644 3.474146 4.460142 11.857888 1.542538 14 C 3.050990 5.430212 7.080512 10.145197 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538376 4.359459 4.739070 12.953575 2.585484 17 C 5.533394 3.768997 4.793828 12.268254 2.560017 18 C 1.384440 6.012514 7.770600 6.883893 4.468700 19 C 6.874406 5.290696 5.302366 14.259843 3.879737 20 C 6.870973 4.801307 5.348180 13.630003 3.857804 21 C 6.051683 2.209457 1.326262 12.223746 3.629637 22 C 2.320325 6.532474 7.996602 7.796692 4.857186 23 C 7.427014 5.450258 5.564813 14.544827 4.347098 24 C 2.462242 6.700523 8.589655 5.409709 5.570157 25 C 6.402053 1.327313 1.358541 11.662769 4.163408 26 C 3.756075 7.885406 9.661457 4.843462 6.866000 27 C 2.839150 6.478292 8.550096 4.846444 5.619271 28 C 4.892881 8.727909 10.568940 3.518430 7.961464 29 C 4.227276 7.475729 9.559830 3.520946 6.910802 30 C 5.089623 8.551511 10.529227 2.596307 7.988905 31 C 6.487794 9.674359 11.654758 1.164033 9.306504 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426969 2.165717 34 H 4.051308 3.318353 3.932518 11.096041 2.198731 35 H 2.827602 5.330974 7.220697 9.365199 2.846585 36 H 4.087761 5.565717 7.049370 11.111080 2.785710 37 H 3.283499 6.432211 8.038000 10.195583 3.518495 38 H 3.791740 1.953775 4.091987 9.705716 1.947463 39 H 5.313816 3.614355 5.023481 11.576232 2.721008 40 H 7.600916 6.122091 5.853166 15.093021 4.741138 41 H 7.618096 5.378659 5.937732 14.050913 4.728058 42 H 6.403146 3.239100 2.152896 12.836414 4.033929 43 H 3.363211 7.399815 8.747863 7.766863 5.879752 44 H 7.109311 2.106054 2.153127 11.815266 5.000955 45 H 4.119025 8.312180 9.931804 5.643786 7.164715 46 H 2.457041 5.730329 7.888624 5.664870 4.831827 47 H 5.859344 9.680045 11.443571 3.498817 8.942905 48 H 4.855043 7.596704 9.742283 3.503369 7.229674 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924853 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508257 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171528 5.466206 22 C 3.934279 4.628208 6.237234 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569064 7.078227 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627776 6.184759 26 C 6.194849 6.717988 8.379657 6.637360 4.749028 27 C 5.235704 5.800023 7.084960 5.411821 4.131519 28 C 7.387081 7.837572 9.481635 7.716435 5.997690 29 C 6.600338 7.063811 8.354727 6.686963 5.520034 30 C 7.569652 7.996578 9.478822 7.745897 6.328445 31 C 8.946677 9.316506 10.778628 9.055801 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141264 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650707 6.483479 41 H 5.647084 5.736937 3.432412 5.415951 7.060475 42 H 5.131156 2.887205 3.962614 6.447266 5.649763 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094931 7.347582 7.024064 45 H 6.384081 6.908012 8.652053 6.940947 4.881735 46 H 4.579956 5.191890 6.236084 4.654942 3.720349 47 H 8.327712 8.744643 10.467193 8.689940 6.895534 48 H 7.060018 7.484233 8.597872 7.017004 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805972 4.352055 6.840914 4.573873 5.043305 22 C 6.693530 7.347581 1.374771 8.044527 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846105 1.474391 9.299760 9.217414 25 C 4.956725 4.416601 7.272374 5.641806 5.158813 26 C 9.162230 9.209602 2.517896 10.531442 10.576826 27 C 8.138286 7.622342 2.489575 9.448127 8.999685 28 C 10.356836 10.203583 3.790191 11.719911 11.585260 29 C 9.459646 8.791310 3.771811 10.753232 10.159585 30 C 10.498888 10.024466 4.287608 11.829373 11.404244 31 C 11.845388 11.243212 5.719866 13.162125 12.614277 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871388 4.122718 5.609731 5.026198 36 H 3.396504 3.027140 5.370722 4.181597 3.873807 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727554 4.830874 7.113648 4.420539 5.399414 43 H 7.614371 8.389061 2.218597 8.953262 9.637653 44 H 5.848150 4.977508 7.979139 6.432624 5.630219 45 H 9.289911 9.603801 2.749819 10.659582 10.943635 46 H 7.373674 6.661004 2.676362 8.640299 8.028268 47 H 11.289515 11.234503 4.665268 12.660546 12.614379 48 H 9.794296 8.868624 4.638838 11.034989 10.205873 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 5.118683 8.891066 0.000000 24 C 7.808632 2.546142 9.845982 0.000000 25 C 2.096542 7.723286 5.706255 7.934607 0.000000 26 C 8.868946 3.039611 11.152168 1.406588 9.066617 27 C 7.936383 3.785970 9.804164 1.406209 7.702132 28 C 9.889270 4.425659 12.257750 2.431607 9.869692 29 C 9.059426 4.970881 11.040472 2.431449 8.627986 30 C 9.982935 5.237012 12.215368 2.813405 9.676531 31 C 11.200029 6.645678 13.488116 4.245679 10.739928 32 H 4.987357 4.229479 4.849482 5.704779 6.083196 33 H 3.211532 3.872681 6.152169 4.639153 3.882418 34 H 2.657685 4.647866 5.123996 6.047187 4.151559 35 H 6.444107 4.884757 5.766842 4.929723 6.572524 36 H 6.206067 5.795436 4.357343 6.425139 6.646284 37 H 7.052038 4.632480 5.965932 5.385466 7.644048 38 H 3.708979 5.719582 5.165676 5.633060 3.180314 39 H 4.731569 7.338949 3.378339 7.478491 4.354884 40 H 5.081561 8.537165 2.164755 10.008284 6.384889 41 H 5.827951 9.486182 2.145993 9.897097 5.629579 42 H 1.080824 6.995123 5.199192 8.199055 3.155421 43 H 7.676029 1.079824 9.863070 2.953293 8.538016 44 H 3.141000 8.543579 6.308618 8.499099 1.081058 45 H 9.047042 2.742929 11.397150 2.166785 9.472345 46 H 7.318627 4.048890 8.898918 2.148983 6.977277 47 H 10.750909 5.085912 13.248468 3.414307 10.791251 48 H 9.363625 5.911742 11.191066 3.414182 8.700666 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417768 33 H 5.737484 4.919877 6.828992 6.155767 7.016886 34 H 7.088895 6.485688 8.300299 7.790037 8.618187 35 H 6.265256 4.727627 7.209797 5.916512 7.067708 36 H 7.719039 6.400133 8.782340 7.643961 8.757386 37 H 6.542001 5.591801 7.647012 6.848336 7.788466 38 H 6.968486 5.261061 7.813477 6.331153 7.543000 39 H 8.871367 7.075450 9.757755 8.151945 9.444708 40 H 11.180760 10.266049 12.418313 11.598633 12.618268 41 H 11.281332 9.550881 12.218187 10.634121 11.930877 42 H 9.191329 8.490121 10.293136 9.670304 10.518876 43 H 2.930776 4.329793 4.270005 5.333138 5.316470 44 H 9.628241 8.115798 10.317765 8.917001 9.997308 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332529 3.268788 0.000000 34 H 9.977613 2.631078 1.779307 0.000000 35 H 8.313095 3.063898 4.267091 4.763530 0.000000 36 H 10.040751 2.504037 4.731509 4.558131 1.775899 37 H 9.103290 2.482567 4.865171 4.903082 1.774250 38 H 8.706545 4.050764 2.605250 3.473452 3.495094 39 H 10.594611 4.317732 4.553259 4.597394 3.562717 40 H 13.977860 4.505865 6.160836 4.659637 6.480030 41 H 13.078825 5.804860 6.626886 6.134029 5.586653 42 H 11.782943 4.949544 3.596887 2.559689 6.876187 43 H 6.654797 5.163670 4.723460 5.438746 5.937391 44 H 10.961284 7.016729 4.777739 5.204024 7.174051 45 H 4.590679 6.867131 5.949284 7.117163 6.727718 46 H 4.607560 5.584865 4.428543 5.976688 3.873401 47 H 2.679847 8.980369 7.719616 9.141931 8.228030 48 H 2.681615 8.062944 6.639305 8.306932 6.133140 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386981 4.711028 43 H 6.827229 5.587349 6.720143 8.402111 9.377420 44 H 7.336352 8.394760 3.707970 4.753273 7.210395 45 H 8.027489 6.749894 7.501787 9.376939 11.219765 46 H 5.571674 4.982045 4.346175 6.057586 9.511328 47 H 9.767169 8.559463 8.845162 10.815278 13.320757 48 H 7.890398 7.263347 6.407433 8.122885 11.938878 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670430 0.000000 44 H 5.916975 4.170808 9.359749 0.000000 45 H 11.718433 9.246727 2.269496 10.116278 0.000000 46 H 8.533403 7.936955 4.799431 7.367406 4.300682 47 H 13.268792 11.107484 4.719935 11.245558 2.456075 48 H 10.577481 10.065036 6.354227 8.869260 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623439 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064216408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2840 2636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000001090 -0.000000825 2 9 0.000000178 -0.000001116 -0.000000302 3 9 0.000000011 -0.000000005 -0.000000102 4 8 -0.000000090 0.000000500 0.000000200 5 7 -0.000000190 -0.000000440 0.000001045 6 7 0.000000182 0.000000086 -0.000000587 7 7 -0.000000277 0.000000015 0.000001385 8 7 -0.000000327 -0.000000650 0.000001992 9 7 -0.000000162 0.000001519 0.000000058 10 6 -0.000000009 -0.000000073 -0.000000006 11 6 0.000000142 -0.000000201 -0.000000659 12 6 -0.000000045 -0.000000561 0.000000488 13 6 -0.000000006 -0.000000059 -0.000000019 14 6 0.000000174 0.000000326 -0.000001077 15 6 0.000000076 -0.000000401 -0.000000516 16 6 0.000000128 -0.000000572 -0.000000109 17 6 -0.000000068 0.000000482 0.000000110 18 6 0.000000226 -0.000000268 -0.000000434 19 6 0.000000109 -0.000000575 -0.000000173 20 6 -0.000000065 0.000000513 0.000000068 21 6 -0.000000183 -0.000000920 0.000001448 22 6 0.000000213 -0.000000843 -0.000000760 23 6 0.000000016 -0.000000017 -0.000000092 24 6 0.000000121 0.000000124 -0.000000400 25 6 -0.000000327 -0.000000085 0.000001864 26 6 -0.000000051 -0.000000127 -0.000000520 27 6 -0.000000063 0.000000677 -0.000000111 28 6 0.000000005 0.000000181 -0.000000202 29 6 -0.000000237 0.000001086 -0.000000170 30 6 -0.000000079 0.000000849 -0.000000189 31 6 0.000000002 0.000001260 -0.000000093 32 1 0.000000216 -0.000000592 -0.000000785 33 1 -0.000000012 -0.000000558 0.000000524 34 1 0.000000051 -0.000001054 0.000000329 35 1 0.000000096 0.000000761 -0.000000918 36 1 0.000000165 0.000000459 -0.000001092 37 1 0.000000271 0.000000243 -0.000001521 38 1 -0.000000196 0.000000534 0.000000659 39 1 -0.000000148 0.000000892 0.000000201 40 1 0.000000165 -0.000000986 -0.000000298 41 1 -0.000000140 0.000000933 0.000000155 42 1 -0.000000095 -0.000001337 0.000001257 43 1 0.000000248 -0.000001172 -0.000000815 44 1 -0.000000475 0.000000279 0.000002240 45 1 0.000000212 -0.000000552 -0.000000703 46 1 -0.000000064 0.000000907 -0.000000164 47 1 0.000000132 0.000000070 -0.000000429 48 1 -0.000000167 0.000001556 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000027 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 Trust test= 0.00D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 -1 Eigenvalues --- 0.00088 0.00243 0.00313 0.00479 0.00613 Eigenvalues --- 0.00713 0.00956 0.01221 0.01416 0.01461 Eigenvalues --- 0.01750 0.01834 0.01918 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02199 Eigenvalues --- 0.02203 0.02228 0.02233 0.02260 0.02380 Eigenvalues --- 0.02445 0.02586 0.02863 0.03050 0.03813 Eigenvalues --- 0.04758 0.04888 0.05190 0.05526 0.05599 Eigenvalues --- 0.05613 0.05826 0.05961 0.06429 0.07129 Eigenvalues --- 0.07968 0.08129 0.08269 0.09415 0.12347 Eigenvalues --- 0.14075 0.15142 0.15248 0.15973 0.15994 Eigenvalues --- 0.16002 0.16005 0.16008 0.16011 0.16016 Eigenvalues --- 0.16017 0.16093 0.16134 0.16323 0.17318 Eigenvalues --- 0.18156 0.18718 0.19990 0.20791 0.21959 Eigenvalues --- 0.22378 0.22684 0.23029 0.23952 0.24076 Eigenvalues --- 0.24163 0.24437 0.24795 0.24955 0.25029 Eigenvalues --- 0.25218 0.25627 0.25768 0.26155 0.26487 Eigenvalues --- 0.27040 0.27573 0.28266 0.29189 0.30765 Eigenvalues --- 0.31642 0.32006 0.33092 0.34268 0.34437 Eigenvalues --- 0.34539 0.34661 0.34719 0.34842 0.35196 Eigenvalues --- 0.35278 0.35439 0.35503 0.35534 0.35569 Eigenvalues --- 0.35640 0.35722 0.35787 0.36006 0.36111 Eigenvalues --- 0.36208 0.40561 0.40992 0.41754 0.41955 Eigenvalues --- 0.42424 0.43003 0.43983 0.44404 0.45470 Eigenvalues --- 0.45697 0.46171 0.46613 0.46929 0.47139 Eigenvalues --- 0.47281 0.48051 0.49487 0.49511 0.50893 Eigenvalues --- 0.51474 0.53114 0.53563 0.54839 0.59536 Eigenvalues --- 0.62447 0.63647 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-6.43122862D-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= 8.77853734D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27700 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 -0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.09304 D12 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 0.00000 0.00000 2.11964 D14 -2.07550 0.00000 0.00000 0.00000 0.00000 -2.07549 D15 -0.01691 0.00000 0.00000 0.00000 0.00000 -0.01691 D16 -0.00415 -0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 0.00000 0.00000 -3.13951 D18 -3.12112 -0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.02671 -0.00000 0.00000 -0.00000 -0.00000 0.02671 D20 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D21 -3.11434 -0.00000 0.00000 -0.00000 -0.00000 -3.11434 D22 0.00395 -0.00000 0.00000 0.00000 0.00000 0.00395 D23 -3.13386 -0.00000 0.00000 -0.00000 -0.00000 -3.13387 D24 0.00535 -0.00000 0.00000 0.00000 0.00000 0.00535 D25 -3.14103 -0.00000 0.00000 0.00000 0.00000 -3.14103 D26 0.00689 0.00000 0.00000 -0.00000 -0.00000 0.00689 D27 -3.14123 -0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 -0.00000 0.00000 0.00000 0.00000 -0.00777 D29 3.13872 -0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90958 -0.00000 0.00000 0.00000 0.00000 -0.90957 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80531 0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24238 -0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 0.00000 0.00000 0.00000 0.00000 1.18469 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D38 -0.87884 0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 -0.00000 -0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 -0.00000 -0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 -0.00000 -0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08074 D43 1.11647 0.00000 0.00000 -0.00000 -0.00000 1.11647 D44 -0.98333 0.00000 0.00000 -0.00000 -0.00000 -0.98333 D45 -0.97179 -0.00000 0.00000 -0.00000 -0.00000 -0.97179 D46 -3.05777 -0.00000 0.00000 -0.00000 -0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 -0.00000 -0.00000 1.12562 D48 -3.09331 0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00132 D52 -0.98189 0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96596 -0.00000 0.00000 0.00000 0.00000 1.96596 D64 -1.21212 -0.00000 0.00000 0.00000 0.00000 -1.21212 D65 -2.13128 -0.00000 0.00000 0.00000 0.00000 -2.13128 D66 0.97382 0.00000 0.00000 0.00000 0.00000 0.97382 D67 -0.07132 -0.00000 0.00000 0.00000 0.00000 -0.07132 D68 3.03379 0.00000 0.00000 0.00000 0.00000 3.03379 D69 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D70 -3.14000 0.00000 0.00000 -0.00000 -0.00000 -3.14000 D71 3.13608 -0.00000 0.00000 0.00000 0.00000 3.13609 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D74 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00596 D75 0.00428 0.00000 0.00000 -0.00000 -0.00000 0.00428 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 -0.00000 -0.00000 -3.13903 D78 0.00277 0.00000 0.00000 -0.00000 -0.00000 0.00277 D79 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D82 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D83 3.13254 0.00000 0.00000 0.00000 0.00000 3.13254 D84 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13663 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D87 3.13837 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05830 -0.00000 0.00000 -0.00004 -0.00004 -3.05834 D90 0.08421 -0.00000 0.00000 -0.00004 -0.00004 0.08417 D91 0.08758 -0.00000 0.00000 -0.00004 -0.00004 0.08754 D92 -3.05309 -0.00000 0.00000 -0.00004 -0.00004 -3.05314 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.768501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798328 2.573594 2 9 0 -3.572326 -1.095906 1.759672 3 9 0 -7.055163 -1.116408 -1.391825 4 8 0 -0.881665 0.251762 -1.296567 5 7 0 -2.100861 2.061815 0.695093 6 7 0 1.546229 -1.029831 0.246298 7 7 0 -1.783321 2.763933 -0.428295 8 7 0 -3.431120 3.812779 0.715471 9 7 0 8.647340 1.037884 -1.643439 10 6 0 -1.568006 -0.225721 -0.156631 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421189 0.808184 0.996136 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814546 -2.554463 -0.941468 15 6 0 0.474557 -1.415536 0.869728 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549154 -0.280413 -1.777047 18 6 0 2.658455 -1.001100 1.070193 19 6 0 -5.327561 -1.112581 0.206108 20 6 0 -4.888650 -0.493084 -2.102008 21 6 0 -3.084925 2.704289 1.356072 22 6 0 2.416299 -1.385634 2.367687 23 6 0 -5.756780 -0.905726 -1.099515 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611851 3.799153 -0.368155 26 6 0 5.139252 -0.614019 1.258916 27 6 0 4.010807 -0.107277 -0.819307 28 6 0 6.345902 -0.201168 0.711871 29 6 0 5.213345 0.307446 -1.376601 30 6 0 6.392704 0.264635 -0.614113 31 6 0 7.636224 0.691129 -1.182593 32 1 0 -1.540983 -2.026097 1.019279 33 1 0 -0.359504 1.019335 1.139398 34 1 0 -1.841208 0.425659 1.925551 35 1 0 -0.158879 -2.148444 -1.712440 36 1 0 -1.805015 -2.721182 -1.371818 37 1 0 -0.415316 -3.518363 -0.614476 38 1 0 -1.052802 1.212434 -1.364475 39 1 0 -2.850143 0.033511 -2.542591 40 1 0 -6.007876 -1.435807 0.984263 41 1 0 -5.258282 -0.344635 -3.109978 42 1 0 -3.504664 2.338152 2.282324 43 1 0 3.104593 -1.445433 3.197563 44 1 0 -2.617164 4.566070 -1.130060 45 1 0 5.127249 -0.977124 2.280975 46 1 0 3.098137 -0.075153 -1.402097 47 1 0 7.255166 -0.238628 1.301743 48 1 0 5.246834 0.666009 -2.399656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674967 4.289110 6.324005 0.000000 5 N 5.155364 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338003 8.756420 3.149220 4.802183 7 N 6.021782 4.783941 6.616475 2.806757 1.362279 8 N 7.242206 5.020506 6.470801 4.819633 2.199063 9 N 9.388163 12.862910 15.851589 9.567666 11.047216 10 C 3.913740 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743294 2.972530 6.414676 2.420161 1.457454 13 C 5.060680 2.381942 4.152078 2.432485 2.948433 14 C 3.922585 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051566 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304472 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269530 10.021437 4.438882 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040750 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194650 5.923446 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645587 11.182516 5.224102 6.603759 25 C 7.163265 5.423261 6.704749 4.054563 2.099989 26 C 4.729097 8.739254 12.489298 6.597841 7.739330 27 C 4.998042 8.070466 11.126626 4.928789 6.659644 28 C 6.106560 10.013475 13.596019 7.515097 8.744665 29 C 6.318789 9.433643 12.350865 6.095789 7.801752 30 C 6.798241 10.333815 13.540946 7.306322 8.779779 31 C 8.226543 11.725273 14.803642 8.529975 10.010760 32 H 2.780858 2.353676 6.086636 3.314587 4.138791 33 H 3.351908 3.896307 7.469961 2.606865 2.077617 34 H 3.478423 2.310724 6.369323 3.366453 2.063602 35 H 4.396066 4.981468 6.980446 2.540937 5.224346 36 H 4.792157 3.946028 5.489968 3.113942 5.218880 37 H 3.806418 4.633744 7.103606 3.859607 5.974480 38 H 5.276020 4.629981 6.438368 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498988 42 H 5.943791 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838929 11.153089 6.242430 6.757211 44 H 8.098462 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715990 12.724780 7.100424 7.999735 46 H 4.926663 7.452100 10.206557 3.994600 5.999535 47 H 6.805867 10.871026 14.588054 8.555683 9.653772 48 H 7.141062 9.908680 12.471241 6.240745 8.094095 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960244 2.263520 0.000000 9 N 7.633631 10.642110 12.615613 0.000000 10 C 3.241513 3.009684 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411311 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050991 5.430212 7.080513 10.145196 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538375 4.359459 4.739071 12.953577 2.585483 17 C 5.533397 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468701 19 C 6.874406 5.290696 5.302368 14.259845 3.879736 20 C 6.870976 4.801306 5.348181 13.630010 3.857804 21 C 6.051680 2.209457 1.326262 12.223748 3.629638 22 C 2.320325 6.532476 7.996601 7.796694 4.857187 23 C 7.427015 5.450258 5.564814 14.544832 4.347098 24 C 2.462241 6.700523 8.589653 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662776 4.163408 26 C 3.756076 7.885383 9.661426 4.843463 6.865993 27 C 2.839148 6.478322 8.550126 4.846445 5.619281 28 C 4.892882 8.727890 10.568914 3.518430 7.961459 29 C 4.227274 7.475757 9.559858 3.520947 6.910811 30 C 5.089623 8.551515 10.529228 2.596307 7.988907 31 C 6.487794 9.674364 11.654761 1.164033 9.306507 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937436 2.743818 4.173472 9.426970 2.165717 34 H 4.051305 3.318353 3.932517 11.096041 2.198730 35 H 2.827604 5.330975 7.220699 9.365198 2.846585 36 H 4.087763 5.565716 7.049371 11.111079 2.785710 37 H 3.283501 6.432211 8.038001 10.195581 3.518495 38 H 3.791742 1.953776 4.091988 9.705722 1.947463 39 H 5.313820 3.614354 5.023482 11.576241 2.721008 40 H 7.600915 6.122091 5.853167 15.093022 4.741138 41 H 7.618100 5.378658 5.937732 14.050922 4.728058 42 H 6.403143 3.239100 2.152896 12.836414 4.033930 43 H 3.363211 7.399819 8.747864 7.766866 5.879753 44 H 7.109312 2.106054 2.153127 11.815274 5.000955 45 H 4.119028 8.312138 9.931750 5.643786 7.164703 46 H 2.457037 5.730387 7.888682 5.664870 4.831847 47 H 5.859345 9.680013 11.443528 3.498818 8.942896 48 H 4.855041 7.596751 9.742334 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508255 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874758 5.847799 20 C 4.763358 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628207 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569062 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184760 26 C 6.194851 6.717968 8.379652 6.637373 4.749029 27 C 5.235703 5.800041 7.084969 5.411809 4.131518 28 C 7.387083 7.837557 9.481631 7.716446 5.997691 29 C 6.600336 7.063827 8.354735 6.686952 5.520033 30 C 7.569652 7.996578 9.478825 7.745897 6.328445 31 C 8.946678 9.316507 10.778631 9.055801 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106205 3.433351 5.650709 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514324 7.241449 5.806994 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384085 6.907979 8.652044 6.940970 4.881738 46 H 4.579953 5.191927 6.236101 4.654916 3.720347 47 H 8.327714 8.744618 10.467186 8.689956 6.895535 48 H 7.060016 7.484260 8.597886 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043306 22 C 6.693527 7.347582 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846109 1.474391 9.299759 9.217418 25 C 4.956726 4.416602 7.272373 5.641807 5.158814 26 C 9.162222 9.209601 2.517896 10.531436 10.576826 27 C 8.138293 7.622352 2.489575 9.448134 8.999695 28 C 10.356830 10.203583 3.790191 11.719906 11.585261 29 C 9.459653 8.791320 3.771811 10.753239 10.159595 30 C 10.498889 10.024471 4.287608 11.829374 11.404250 31 C 11.845390 11.243218 5.719867 13.162127 12.614284 32 H 2.750437 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632496 5.486135 5.771246 34 H 2.901651 4.138218 4.797316 4.180589 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026203 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601408 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113643 4.420541 5.399415 43 H 7.614368 8.389062 2.218597 8.953258 9.637653 44 H 5.848151 4.977508 7.979139 6.432625 5.630219 45 H 9.289899 9.603797 2.749820 10.659572 10.943631 46 H 7.373687 6.661020 2.676362 8.640311 8.028282 47 H 11.289506 11.234501 4.665268 12.660539 12.614378 48 H 9.794307 8.868639 4.638838 11.035000 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808628 2.546142 9.845983 0.000000 25 C 2.096542 7.723286 5.706256 7.934606 0.000000 26 C 8.868917 3.039610 11.152166 1.406588 9.066590 27 C 7.936409 3.785971 9.804172 1.406209 7.702164 28 C 9.889245 4.425659 12.257749 2.431607 9.869669 29 C 9.059450 4.970882 11.040480 2.431449 8.628017 30 C 9.982935 5.237013 12.215372 2.813405 9.676535 31 C 11.200030 6.645679 13.488121 4.245679 10.739934 32 H 4.987358 4.229477 4.849480 5.704778 6.083196 33 H 3.211531 3.872681 6.152168 4.639150 3.882418 34 H 2.657685 4.647863 5.123994 6.047183 4.151559 35 H 6.444108 4.884757 5.766847 4.929725 6.572525 36 H 6.206068 5.795436 4.357347 6.425141 6.646284 37 H 7.052039 4.632480 5.965934 5.385468 7.644049 38 H 3.708980 5.719585 5.165677 5.633063 3.180315 39 H 4.731569 7.338952 3.378339 7.478496 4.354884 40 H 5.081562 8.537161 2.164755 10.008282 6.384890 41 H 5.827951 9.486183 2.145993 9.897102 5.629579 42 H 1.080824 6.995118 5.199193 8.199050 3.155421 43 H 7.676029 1.079824 9.863067 2.953293 8.538019 44 H 3.141000 8.543580 6.308619 8.499100 1.081058 45 H 9.046991 2.742927 11.397144 2.166785 9.472296 46 H 7.318678 4.048892 8.898930 2.148982 6.977338 47 H 10.750869 5.085911 13.248464 3.414307 10.791213 48 H 9.363668 5.911744 11.191078 3.414182 8.700719 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737460 4.919898 6.828973 6.155784 7.016886 34 H 7.088875 6.485703 8.300282 7.790050 8.618185 35 H 6.265270 4.727614 7.209808 5.916500 7.067708 36 H 7.719051 6.400122 8.782350 7.643951 8.757386 37 H 6.542021 5.591782 7.647028 6.848319 7.788466 38 H 6.968475 5.261082 7.813469 6.331173 7.543005 39 H 8.871369 7.075462 9.757757 8.151957 9.444716 40 H 11.180753 10.266054 12.418307 11.598638 12.618268 41 H 11.281334 9.550891 12.218190 10.634132 11.930885 42 H 9.191298 8.490144 10.293110 9.670325 10.518874 43 H 2.930774 4.329796 4.270005 5.333141 5.316472 44 H 9.628215 8.115832 10.317743 8.917036 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332529 3.268788 0.000000 34 H 9.977612 2.631078 1.779307 0.000000 35 H 8.313095 3.063898 4.267089 4.763530 0.000000 36 H 10.040751 2.504037 4.731508 4.558131 1.775899 37 H 9.103290 2.482567 4.865171 4.903082 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594619 4.317732 4.553259 4.597393 3.562721 40 H 13.977861 4.505863 6.160835 4.659636 6.480033 41 H 13.078834 5.804859 6.626886 6.134028 5.586658 42 H 11.782943 4.949545 3.596886 2.559688 6.876189 43 H 6.654799 5.163669 4.723463 5.438745 5.937391 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949245 7.117128 6.727741 46 H 4.607560 5.584861 4.428587 5.976719 3.873370 47 H 2.679847 8.980372 7.719588 9.141905 8.228047 48 H 2.681615 8.062941 6.639335 8.306956 6.133119 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718243 2.451173 0.000000 40 H 4.986717 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468263 7.227329 4.536300 5.386982 4.711029 43 H 6.827228 5.587347 6.720148 8.402115 9.377414 44 H 7.336352 8.394761 3.707971 4.753273 7.210396 45 H 8.027510 6.749930 7.501767 9.376938 11.219753 46 H 5.571650 4.982007 4.346216 6.057604 9.511339 47 H 9.767184 8.559489 8.845148 10.815278 13.320748 48 H 7.890380 7.263317 6.407464 8.122901 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532545 7.670428 0.000000 44 H 5.916975 4.170808 9.359754 0.000000 45 H 11.718433 9.246675 2.269490 10.116229 0.000000 46 H 8.533417 7.937001 4.799435 7.367470 4.300682 47 H 13.268794 11.107443 4.719933 11.245519 2.456075 48 H 10.577495 10.065074 6.354231 8.869318 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062370279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000001097 -0.000000873 2 9 0.000000180 -0.000001124 -0.000000249 3 9 0.000000021 -0.000000005 -0.000000096 4 8 -0.000000105 0.000000569 0.000000244 5 7 0.000000003 -0.000000496 0.000000977 6 7 -0.000000052 0.000000013 -0.000000528 7 7 -0.000000424 -0.000000080 0.000001596 8 7 -0.000000380 -0.000000447 0.000001909 9 7 -0.000000281 0.000001480 0.000000115 10 6 -0.000000020 -0.000000052 0.000000036 11 6 0.000000193 -0.000000192 -0.000000574 12 6 -0.000000062 -0.000000489 0.000000516 13 6 -0.000000013 -0.000000075 -0.000000020 14 6 0.000000177 0.000000388 -0.000001053 15 6 0.000000185 -0.000000369 -0.000000626 16 6 0.000000090 -0.000000556 -0.000000274 17 6 -0.000000024 0.000000469 0.000000173 18 6 0.000000096 -0.000000278 -0.000000633 19 6 0.000000147 -0.000000574 -0.000000145 20 6 -0.000000055 0.000000514 0.000000060 21 6 -0.000000097 -0.000001114 0.000001406 22 6 0.000000208 -0.000000860 -0.000000602 23 6 -0.000000022 -0.000000025 -0.000000086 24 6 0.000000004 0.000000131 -0.000000495 25 6 -0.000000287 -0.000000051 0.000001785 26 6 0.000000255 -0.000000108 -0.000000450 27 6 0.000000001 0.000000782 -0.000000303 28 6 0.000000154 0.000000305 -0.000000514 29 6 -0.000000032 0.000001092 -0.000000034 30 6 -0.000000159 0.000000804 -0.000000105 31 6 -0.000000073 0.000001235 -0.000000060 32 1 0.000000229 -0.000000599 -0.000000820 33 1 -0.000000084 -0.000000568 0.000000514 34 1 0.000000089 -0.000001018 0.000000307 35 1 0.000000090 0.000000745 -0.000000922 36 1 0.000000171 0.000000458 -0.000001092 37 1 0.000000277 0.000000242 -0.000001530 38 1 -0.000000172 0.000000451 0.000000628 39 1 -0.000000162 0.000000888 0.000000208 40 1 0.000000156 -0.000000983 -0.000000307 41 1 -0.000000142 0.000000933 0.000000151 42 1 -0.000000126 -0.000001357 0.000001319 43 1 0.000000335 -0.000001162 -0.000000704 44 1 -0.000000486 0.000000295 0.000002238 45 1 0.000000182 -0.000000615 -0.000000614 46 1 -0.000000087 0.000000906 -0.000000135 47 1 0.000000045 0.000000048 -0.000000455 48 1 -0.000000194 0.000001544 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000636 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 0.000000039 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= -5.91D-12 DEPred=-3.77D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00091 0.00243 0.00305 0.00481 0.00618 Eigenvalues --- 0.00712 0.00957 0.01223 0.01416 0.01461 Eigenvalues --- 0.01751 0.01829 0.01918 0.02001 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02199 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02382 Eigenvalues --- 0.02445 0.02584 0.02860 0.03061 0.03813 Eigenvalues --- 0.04751 0.04888 0.05189 0.05527 0.05601 Eigenvalues --- 0.05610 0.05830 0.05993 0.06428 0.07137 Eigenvalues --- 0.07966 0.08126 0.08265 0.09429 0.12350 Eigenvalues --- 0.14120 0.15192 0.15281 0.15973 0.15997 Eigenvalues --- 0.16002 0.16005 0.16009 0.16011 0.16017 Eigenvalues --- 0.16026 0.16096 0.16134 0.16348 0.17319 Eigenvalues --- 0.18158 0.18752 0.20090 0.20836 0.21970 Eigenvalues --- 0.22381 0.22707 0.23013 0.23972 0.24043 Eigenvalues --- 0.24168 0.24451 0.24820 0.24956 0.25029 Eigenvalues --- 0.25221 0.25602 0.25765 0.26165 0.26471 Eigenvalues --- 0.27019 0.27557 0.28286 0.29169 0.30777 Eigenvalues --- 0.31653 0.31991 0.33158 0.34236 0.34436 Eigenvalues --- 0.34539 0.34663 0.34728 0.34858 0.35191 Eigenvalues --- 0.35263 0.35438 0.35492 0.35535 0.35574 Eigenvalues --- 0.35642 0.35717 0.35787 0.36007 0.36147 Eigenvalues --- 0.36242 0.40566 0.41030 0.41677 0.41945 Eigenvalues --- 0.42438 0.43006 0.44001 0.44431 0.45471 Eigenvalues --- 0.45702 0.46170 0.46746 0.46893 0.47130 Eigenvalues --- 0.47337 0.48070 0.49391 0.49545 0.50804 Eigenvalues --- 0.51485 0.53086 0.53635 0.54829 0.59542 Eigenvalues --- 0.62506 0.63827 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.40490029D-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= 9.11092829D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09990 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 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-0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00134 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.127305D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798308 2.573609 2 9 0 -3.572334 -1.095893 1.759674 3 9 0 -7.055155 -1.116419 -1.391839 4 8 0 -0.881659 0.251757 -1.296561 5 7 0 -2.100863 2.061818 0.695087 6 7 0 1.546228 -1.029833 0.246305 7 7 0 -1.783321 2.763931 -0.428304 8 7 0 -3.431125 3.812780 0.715451 9 7 0 8.647333 1.037890 -1.643446 10 6 0 -1.568005 -0.225721 -0.156624 11 6 0 -0.895569 -1.586822 0.253557 12 6 0 -1.421191 0.808189 0.996138 13 6 0 -3.056804 -0.467989 -0.479436 14 6 0 -0.814547 -2.554469 -0.941446 15 6 0 0.474557 -1.415530 0.869740 16 6 0 -3.985492 -0.887737 0.477581 17 6 0 -3.549145 -0.280424 -1.777049 18 6 0 2.658456 -1.001097 1.070198 19 6 0 -5.327562 -1.112580 0.206102 20 6 0 -4.888639 -0.493098 -2.102016 21 6 0 -3.084931 2.704293 1.356059 22 6 0 2.416302 -1.385617 2.367696 23 6 0 -5.756774 -0.905734 -1.099525 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611853 3.799150 -0.368173 26 6 0 5.139265 -0.614085 1.258892 27 6 0 4.010792 -0.107214 -0.819285 28 6 0 6.345913 -0.201232 0.711844 29 6 0 5.213328 0.307511 -1.376581 30 6 0 6.392700 0.264637 -0.614117 31 6 0 7.636219 0.691134 -1.182599 32 1 0 -1.540985 -2.026090 1.019297 33 1 0 -0.359507 1.019341 1.139400 34 1 0 -1.841211 0.425669 1.925554 35 1 0 -0.158881 -2.148455 -1.712422 36 1 0 -1.805017 -2.721192 -1.371794 37 1 0 -0.415316 -3.518366 -0.614448 38 1 0 -1.052799 1.212427 -1.364476 39 1 0 -2.850131 0.033495 -2.542593 40 1 0 -6.007881 -1.435801 0.984255 41 1 0 -5.258266 -0.344656 -3.109989 42 1 0 -3.504673 2.338160 2.282311 43 1 0 3.104596 -1.445403 3.197573 44 1 0 -2.617164 4.566062 -1.130081 45 1 0 5.127274 -0.977248 2.280930 46 1 0 3.098111 -0.075043 -1.402057 47 1 0 7.255189 -0.238743 1.301696 48 1 0 5.246806 0.666124 -2.399619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457593 0.000000 3 F 8.784499 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155361 3.642762 6.245115 2.954563 0.000000 6 N 2.575860 5.338008 8.756415 3.149212 4.802185 7 N 6.021777 4.783938 6.616476 2.806757 1.362278 8 N 7.242204 5.020499 6.470801 4.819633 2.199063 9 N 9.388162 12.862913 15.851577 9.567655 11.047211 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392895 2.404876 3.867849 12 C 3.743292 2.972530 6.414679 2.420161 1.457454 13 C 5.060682 2.381942 4.152078 2.432485 2.948433 14 C 3.922586 4.126606 6.419971 2.829401 5.063887 15 C 1.768499 4.155896 7.867704 3.051561 4.330732 16 C 5.261376 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629592 3.624829 2.762167 3.700686 18 C 2.554216 6.269538 10.021435 4.438873 5.672149 19 C 6.561754 2.344075 2.353298 4.887275 4.552746 20 C 7.443160 4.124157 2.363614 4.154451 4.703518 21 C 6.040749 3.852516 6.157228 4.231516 1.348350 22 C 1.725421 6.026391 10.193874 5.194642 5.923445 23 C 7.528241 3.603187 1.347453 5.014515 5.039116 24 C 4.000362 7.645594 11.182511 5.224093 6.603762 25 C 7.163262 5.423256 6.704748 4.054562 2.099989 26 C 4.729097 8.739272 12.489299 6.597844 7.739366 27 C 4.998041 8.070459 11.126612 4.928765 6.659605 28 C 6.106560 10.013491 13.596017 7.515097 8.744696 29 C 6.318788 9.433636 12.350849 6.095767 7.801717 30 C 6.798240 10.333819 13.540937 7.306311 8.779777 31 C 8.226541 11.725276 14.803631 8.529963 10.010756 32 H 2.780861 2.353679 6.086637 3.314587 4.138788 33 H 3.351903 3.896308 7.469963 2.606863 2.077617 34 H 3.478423 2.310726 6.369329 3.366453 2.063602 35 H 4.396067 4.981466 6.980435 2.540938 5.224346 36 H 4.792157 3.946023 5.489959 3.113948 5.218880 37 H 3.806419 4.633745 7.103601 3.859608 5.974479 38 H 5.276017 4.629980 6.438366 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339897 3.893336 40 H 6.955282 2.578507 2.616221 5.859021 5.251833 41 H 8.399982 5.207719 2.603165 4.774821 5.498992 42 H 5.943791 3.474255 6.167610 4.903224 2.136897 43 H 2.457794 6.838940 11.153093 6.242421 6.757206 44 H 8.098458 6.428124 7.214907 4.653271 3.141503 45 H 4.459626 8.716018 12.724786 7.100434 7.999799 46 H 4.926661 7.452081 10.206536 3.994558 5.999460 47 H 6.805867 10.871049 14.588056 8.555689 9.653821 48 H 7.141061 9.908665 12.471220 6.240714 8.094035 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642102 12.615608 0.000000 10 C 3.241511 3.009683 4.532243 10.400023 0.000000 11 C 2.504528 4.492448 5.983150 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411308 1.555437 13 C 4.693642 3.474145 4.460141 11.857884 1.542538 14 C 3.050988 5.430213 7.080511 10.145197 2.570352 15 C 1.298428 4.924513 6.527893 8.895485 2.577039 16 C 5.538376 4.359457 4.739067 12.953573 2.585484 17 C 5.533390 3.768998 4.793830 12.268247 2.560017 18 C 1.384440 6.012514 7.770602 6.883893 4.468699 19 C 6.874405 5.290694 5.302365 14.259840 3.879736 20 C 6.870969 4.801307 5.348182 13.629995 3.857804 21 C 6.051684 2.209456 1.326262 12.223745 3.629636 22 C 2.320325 6.532472 7.996602 7.796692 4.857185 23 C 7.427011 5.450258 5.564814 14.544821 4.347099 24 C 2.462242 6.700523 8.589657 5.409709 5.570156 25 C 6.402054 1.327313 1.358541 11.662767 4.163407 26 C 3.756074 7.885418 9.661473 4.843462 6.866002 27 C 2.839151 6.478278 8.550082 4.846444 5.619265 28 C 4.892881 8.727919 10.568954 3.518429 7.961466 29 C 4.227276 7.475715 9.559816 3.520946 6.910796 30 C 5.089623 8.551509 10.529226 2.596307 7.988903 31 C 6.487794 9.674356 11.654757 1.164033 9.306502 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937440 2.743818 4.173473 9.426969 2.165716 34 H 4.051309 3.318353 3.932518 11.096041 2.198731 35 H 2.827600 5.330976 7.220698 9.365199 2.846584 36 H 4.087760 5.565718 7.049369 11.111080 2.785711 37 H 3.283497 6.432211 8.037999 10.195583 3.518494 38 H 3.791739 1.953776 4.091987 9.705712 1.947463 39 H 5.313811 3.614357 5.023484 11.576224 2.721008 40 H 7.600917 6.122089 5.853163 15.093020 4.741139 41 H 7.618091 5.378660 5.937736 14.050902 4.728058 42 H 6.403147 3.239100 2.152896 12.836414 4.033928 43 H 3.363212 7.399811 8.747861 7.766862 5.879750 44 H 7.109312 2.106054 2.153128 11.815263 5.000954 45 H 4.119023 8.312201 9.931832 5.643786 7.164721 46 H 2.457043 5.730301 7.888595 5.664870 4.831816 47 H 5.859343 9.680062 11.443593 3.498817 8.942909 48 H 4.855045 7.596680 9.742258 3.503369 7.229665 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924853 3.897258 2.497872 0.000000 16 C 3.175930 3.117804 1.398045 3.853119 4.508258 17 C 3.587688 3.661125 1.400493 3.653428 4.948145 18 C 3.693381 4.463465 5.945567 4.303653 2.231894 19 C 4.457546 4.424165 2.458007 4.874752 5.847801 20 C 4.763357 4.828572 2.447247 4.711093 6.200491 21 C 4.941910 2.548094 3.665134 6.171527 5.466205 22 C 3.934279 4.628207 6.237234 4.770222 2.452578 23 C 5.091760 5.111420 2.804633 5.212381 6.554951 24 C 4.958615 5.569065 7.078225 5.360964 3.596194 25 C 5.686903 3.496408 4.291718 6.627776 6.184759 26 C 6.194848 6.717997 8.379659 6.637353 4.749027 27 C 5.235705 5.800014 7.084954 5.411827 4.131520 28 C 7.387080 7.837580 9.481635 7.716430 5.997690 29 C 6.600338 7.063803 8.354720 6.686968 5.520035 30 C 7.569651 7.996578 9.478819 7.745896 6.328445 31 C 8.946677 9.316505 10.778624 9.055801 7.742063 32 H 1.093561 2.836904 2.640376 2.156713 2.111293 33 H 2.804311 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839062 4.260863 3.141264 35 H 2.173296 4.203745 3.569619 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453358 37 H 2.171391 4.724918 4.037386 1.093349 2.723345 38 H 3.237058 2.423142 2.761002 3.798055 3.772360 39 H 3.776797 3.894180 2.133264 3.661260 4.979683 40 H 5.166474 5.106207 3.433352 5.650704 6.483480 41 H 5.647082 5.736939 3.432412 5.415947 7.060472 42 H 5.131154 2.887204 3.962614 6.447263 5.649762 43 H 4.968757 5.514321 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094929 7.347583 7.024064 45 H 6.384078 6.908029 8.652058 6.940935 4.881734 46 H 4.579958 5.191871 6.236074 4.654955 3.720350 47 H 8.327711 8.744655 10.467196 8.689932 6.895534 48 H 7.060020 7.484218 8.597863 7.017014 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867350 0.000000 19 C 1.387590 2.790723 8.033403 0.000000 20 C 2.761474 1.394661 8.202417 2.429777 0.000000 21 C 3.805970 4.352056 6.840915 4.573872 5.043308 22 C 6.693533 7.347579 1.374771 8.044529 8.610289 23 C 2.371714 2.392421 8.690965 1.389845 1.388854 24 C 7.943453 7.846100 1.474391 9.299759 9.217409 25 C 4.956722 4.416602 7.272375 5.641804 5.158814 26 C 9.162234 9.209600 2.517896 10.531445 10.576824 27 C 8.138282 7.622333 2.489575 9.448123 8.999677 28 C 10.356839 10.203580 3.790191 11.719912 11.585257 29 C 9.459642 8.791301 3.771811 10.753227 10.159575 30 C 10.498887 10.024459 4.287608 11.829371 11.404237 31 C 11.845387 11.243205 5.719866 13.162123 12.614270 32 H 2.750440 3.860001 4.323020 3.979190 4.826950 33 H 4.150026 4.513187 3.632500 5.486137 5.771247 34 H 2.901655 4.138221 4.797321 4.180594 5.133447 35 H 4.585682 3.871383 4.122716 5.609727 5.026192 36 H 3.396501 3.027137 5.370720 4.181592 3.873803 37 H 4.567154 4.653686 4.315408 5.530937 5.601403 38 H 4.050253 2.937782 4.959913 5.113312 4.262212 39 H 3.355468 1.083154 6.668370 3.873819 2.151029 40 H 2.155725 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976600 3.404551 1.083821 42 H 3.727552 4.830876 7.113649 4.420539 5.399417 43 H 7.614374 8.389059 2.218597 8.953265 9.637652 44 H 5.848147 4.977508 7.979139 6.432621 5.630219 45 H 9.289918 9.603801 2.749819 10.659588 10.943634 46 H 7.373666 6.660992 2.676362 8.640290 8.028256 47 H 11.289520 11.234502 4.665269 12.660550 12.614377 48 H 9.794288 8.868613 4.638838 11.034981 10.205862 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 5.118685 8.891067 0.000000 24 C 7.808634 2.546141 9.845979 0.000000 25 C 2.096542 7.723285 5.706255 7.934608 0.000000 26 C 8.868961 3.039612 11.152168 1.406588 9.066632 27 C 7.936370 3.785969 9.804158 1.406209 7.702117 28 C 9.889283 4.425660 12.257750 2.431607 9.869704 29 C 9.059414 4.970880 11.040464 2.431449 8.627971 30 C 9.982935 5.237012 12.215363 2.813405 9.676530 31 C 11.200028 6.645677 13.488111 4.245678 10.739926 32 H 4.987354 4.229480 4.849482 5.704779 6.083194 33 H 3.211532 3.872679 6.152170 4.639154 3.882419 34 H 2.657685 4.647866 5.124000 6.047188 4.151559 35 H 6.444106 4.884756 5.766837 4.929722 6.572525 36 H 6.206065 5.795435 4.357339 6.425138 6.646284 37 H 7.052037 4.632479 5.965929 5.385464 7.644048 38 H 3.708979 5.719580 5.165674 5.633058 3.180315 39 H 4.731572 7.338946 3.378339 7.478484 4.354886 40 H 5.081560 8.537170 2.164755 10.008285 6.384887 41 H 5.827954 9.486180 2.145993 9.897091 5.629581 42 H 1.080824 6.995123 5.199194 8.199057 3.155421 43 H 7.676027 1.079824 9.863071 2.953293 8.538013 44 H 3.141001 8.543577 6.308617 8.499100 1.081058 45 H 9.047068 2.742930 11.397153 2.166785 9.472370 46 H 7.318601 4.048889 8.898908 2.148983 6.977247 47 H 10.750930 5.085912 13.248468 3.414307 10.791272 48 H 9.363604 5.911741 11.191057 3.414182 8.700640 26 27 28 29 30 26 C 0.000000 27 C 2.418510 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155054 8.101098 7.537019 8.417768 33 H 5.737495 4.919866 6.829002 6.155757 7.016886 34 H 7.088905 6.485679 8.300307 7.790030 8.618187 35 H 6.265249 4.727634 7.209791 5.916518 7.067708 36 H 7.719032 6.400138 8.782335 7.643966 8.757385 37 H 6.541989 5.591811 7.647003 6.848344 7.788465 38 H 6.968491 5.261049 7.813481 6.331143 7.542997 39 H 8.871364 7.075440 9.757750 8.151934 9.444700 40 H 11.180765 10.266046 12.418317 11.598629 12.618268 41 H 11.281328 9.550871 12.218181 10.634110 11.930868 42 H 9.191344 8.490110 10.293149 9.670293 10.518877 43 H 2.930777 4.329791 4.270006 5.333137 5.316470 44 H 9.628256 8.115781 10.317778 8.916985 9.997306 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396693 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332528 3.268786 0.000000 34 H 9.977613 2.631076 1.779306 0.000000 35 H 8.313095 3.063898 4.267092 4.763530 0.000000 36 H 10.040751 2.504036 4.731509 4.558130 1.775899 37 H 9.103291 2.482567 4.865170 4.903080 1.774249 38 H 8.706541 4.050764 2.605250 3.473453 3.495095 39 H 10.594602 4.317732 4.553259 4.597396 3.562712 40 H 13.977859 4.505866 6.160837 4.659641 6.480027 41 H 13.078816 5.804860 6.626887 6.134033 5.586646 42 H 11.782943 4.949540 3.596887 2.559688 6.876186 43 H 6.654796 5.163672 4.723457 5.438745 5.937391 44 H 10.961281 7.016727 4.777740 5.204024 7.174052 45 H 4.590679 6.867129 5.949304 7.117180 6.727705 46 H 4.607560 5.584867 4.428521 5.976672 3.873417 47 H 2.679847 8.980369 7.719631 9.141943 8.228021 48 H 2.681615 8.062946 6.639289 8.306920 6.133151 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170384 4.718239 2.451172 0.000000 40 H 4.986709 6.178164 6.089539 4.956699 0.000000 41 H 4.538080 6.305102 4.812201 2.502808 4.302947 42 H 6.468257 7.227325 4.536299 5.386984 4.711027 43 H 6.827229 5.587349 6.720140 8.402108 9.377425 44 H 7.336353 8.394760 3.707970 4.753275 7.210391 45 H 8.027477 6.749874 7.501797 9.376938 11.219773 46 H 5.571685 4.982065 4.346154 6.057573 9.511321 47 H 9.767160 8.559450 8.845170 10.815274 13.320763 48 H 7.890407 7.263362 6.407417 8.122872 11.938872 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670429 0.000000 44 H 5.916976 4.170809 9.359746 0.000000 45 H 11.718430 9.246753 2.269500 10.116304 0.000000 46 H 8.533391 7.936931 4.799429 7.367374 4.300682 47 H 13.268788 11.107504 4.719937 11.245579 2.456076 48 H 10.577468 10.065016 6.354225 8.869231 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623439 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3066520674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3406 3191. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2630 189. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000001092 -0.000000772 2 9 0.000000160 -0.000001096 -0.000000322 3 9 -0.000000110 -0.000000016 -0.000000148 4 8 -0.000000144 0.000000442 0.000000127 5 7 -0.000000556 -0.000000271 0.000001148 6 7 0.000000066 -0.000000078 -0.000000353 7 7 -0.000000079 0.000000140 0.000001153 8 7 -0.000000345 -0.000000897 0.000002058 9 7 -0.000000153 0.000001530 0.000000049 10 6 0.000000003 -0.000000173 0.000000092 11 6 0.000000154 -0.000000182 -0.000000708 12 6 0.000000012 -0.000000695 0.000000339 13 6 -0.000000011 -0.000000042 -0.000000074 14 6 0.000000161 0.000000293 -0.000001098 15 6 0.000000207 -0.000000269 -0.000000731 16 6 0.000000276 -0.000000578 0.000000049 17 6 -0.000000107 0.000000525 0.000000048 18 6 0.000000346 -0.000000124 -0.000000369 19 6 -0.000000116 -0.000000580 -0.000000320 20 6 -0.000000109 0.000000507 0.000000052 21 6 -0.000000099 -0.000000748 0.000001501 22 6 0.000000224 -0.000000911 -0.000000816 23 6 0.000000247 -0.000000002 0.000000055 24 6 0.000000200 0.000000104 -0.000000336 25 6 -0.000000279 -0.000000209 0.000001957 26 6 -0.000000063 -0.000000080 -0.000000633 27 6 -0.000000097 0.000000646 -0.000000085 28 6 -0.000000208 0.000000167 -0.000000249 29 6 -0.000000114 0.000001054 -0.000000069 30 6 0.000000038 0.000000905 -0.000000251 31 6 -0.000000118 0.000001203 -0.000000046 32 1 0.000000249 -0.000000624 -0.000000743 33 1 0.000000001 -0.000000503 0.000000533 34 1 -0.000000027 -0.000001070 0.000000363 35 1 0.000000087 0.000000773 -0.000000890 36 1 0.000000154 0.000000443 -0.000001114 37 1 0.000000269 0.000000221 -0.000001537 38 1 -0.000000157 0.000000627 0.000000668 39 1 -0.000000109 0.000000894 0.000000208 40 1 0.000000216 -0.000000987 -0.000000270 41 1 -0.000000137 0.000000932 0.000000169 42 1 -0.000000108 -0.000001280 0.000001228 43 1 0.000000274 -0.000001175 -0.000000853 44 1 -0.000000493 0.000000285 0.000002242 45 1 0.000000204 -0.000000537 -0.000000682 46 1 -0.000000072 0.000000901 -0.000000182 47 1 0.000000136 0.000000077 -0.000000404 48 1 -0.000000184 0.000001551 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000059 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 103 DE= 3.05D-11 DEPred=-9.13D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00095 0.00242 0.00313 0.00478 0.00601 Eigenvalues --- 0.00718 0.00959 0.01220 0.01414 0.01462 Eigenvalues --- 0.01750 0.01823 0.01917 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02112 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02379 Eigenvalues --- 0.02445 0.02587 0.02861 0.03055 0.03814 Eigenvalues --- 0.04753 0.04881 0.05198 0.05526 0.05597 Eigenvalues --- 0.05616 0.05827 0.05940 0.06429 0.07119 Eigenvalues --- 0.07939 0.08129 0.08280 0.09415 0.12317 Eigenvalues --- 0.14129 0.15060 0.15232 0.15971 0.15995 Eigenvalues --- 0.16002 0.16005 0.16008 0.16011 0.16016 Eigenvalues --- 0.16019 0.16091 0.16131 0.16321 0.17320 Eigenvalues --- 0.18161 0.18691 0.19916 0.20652 0.21966 Eigenvalues --- 0.22387 0.22717 0.23016 0.23938 0.24070 Eigenvalues --- 0.24161 0.24448 0.24792 0.24953 0.25027 Eigenvalues --- 0.25221 0.25643 0.25768 0.26149 0.26490 Eigenvalues --- 0.27012 0.27624 0.28269 0.29178 0.30765 Eigenvalues --- 0.31682 0.31978 0.32979 0.34228 0.34435 Eigenvalues --- 0.34540 0.34659 0.34727 0.34845 0.35208 Eigenvalues --- 0.35291 0.35438 0.35502 0.35533 0.35564 Eigenvalues --- 0.35640 0.35721 0.35786 0.35997 0.36111 Eigenvalues --- 0.36211 0.40529 0.40969 0.41797 0.41959 Eigenvalues --- 0.42473 0.43004 0.43935 0.44431 0.45499 Eigenvalues --- 0.45688 0.46177 0.46588 0.46928 0.47133 Eigenvalues --- 0.47294 0.48057 0.49336 0.49537 0.50920 Eigenvalues --- 0.51484 0.53081 0.53585 0.54829 0.59467 Eigenvalues --- 0.62322 0.63636 1.25499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.35676918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33041 0.66959 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 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2.04686 R32 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 -0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 0.00000 -0.00000 2.65735 R42 2.04290 0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.986561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798322 2.573599 2 9 0 -3.572329 -1.095903 1.759672 3 9 0 -7.055160 -1.116410 -1.391830 4 8 0 -0.881662 0.251759 -1.296565 5 7 0 -2.100861 2.061816 0.695091 6 7 0 1.546229 -1.029832 0.246301 7 7 0 -1.783320 2.763932 -0.428299 8 7 0 -3.431120 3.812780 0.715464 9 7 0 8.647336 1.037888 -1.643441 10 6 0 -1.568006 -0.225722 -0.156628 11 6 0 -0.895569 -1.586823 0.253548 12 6 0 -1.421190 0.808185 0.996137 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814547 -2.554465 -0.941460 15 6 0 0.474557 -1.415535 0.869732 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549151 -0.280416 -1.777047 18 6 0 2.658455 -1.001100 1.070195 19 6 0 -5.327562 -1.112580 0.206106 20 6 0 -4.888646 -0.493088 -2.102010 21 6 0 -3.084926 2.704290 1.356067 22 6 0 2.416300 -1.385629 2.367690 23 6 0 -5.756778 -0.905728 -1.099518 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611850 3.799152 -0.368162 26 6 0 5.139256 -0.614041 1.258908 27 6 0 4.010801 -0.107256 -0.819300 28 6 0 6.345905 -0.201188 0.711862 29 6 0 5.213338 0.307468 -1.376594 30 6 0 6.392702 0.264636 -0.614115 31 6 0 7.636221 0.691132 -1.182595 32 1 0 -1.540984 -2.026095 1.019285 33 1 0 -0.359505 1.019336 1.139399 34 1 0 -1.841209 0.425662 1.925552 35 1 0 -0.158880 -2.148448 -1.712434 36 1 0 -1.805016 -2.721186 -1.371810 37 1 0 -0.415317 -3.518364 -0.614467 38 1 0 -1.052800 1.212431 -1.364475 39 1 0 -2.850139 0.033507 -2.542591 40 1 0 -6.007878 -1.435805 0.984260 41 1 0 -5.258276 -0.344640 -3.109981 42 1 0 -3.504667 2.338156 2.282319 43 1 0 3.104594 -1.445424 3.197567 44 1 0 -2.617161 4.566067 -1.130068 45 1 0 5.127257 -0.977165 2.280960 46 1 0 3.098128 -0.075117 -1.402083 47 1 0 7.255173 -0.238665 1.301727 48 1 0 5.246824 0.666048 -2.399644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155363 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756418 3.149217 4.802183 7 N 6.021780 4.783941 6.616476 2.806756 1.362279 8 N 7.242206 5.020505 6.470801 4.819633 2.199063 9 N 9.388163 12.862911 15.851584 9.567661 11.047213 10 C 3.913740 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743294 2.972530 6.414677 2.420161 1.457454 13 C 5.060681 2.381942 4.152078 2.432485 2.948433 14 C 3.922586 4.126607 6.419976 2.829399 5.063887 15 C 1.768499 4.155893 7.867705 3.051564 4.330732 16 C 5.261371 1.363008 3.601370 3.752307 3.506996 17 C 6.304472 3.629592 3.624829 2.762167 3.700684 18 C 2.554216 6.269533 10.021437 4.438878 5.672147 19 C 6.561750 2.344075 2.353298 4.887275 4.552746 20 C 7.443159 4.124157 2.363614 4.154451 4.703515 21 C 6.040751 3.852522 6.157228 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194647 5.923446 23 C 7.528237 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182514 5.224098 6.603759 25 C 7.163264 5.423261 6.704749 4.054562 2.099989 26 C 4.729097 8.739260 12.489299 6.597841 7.739341 27 C 4.998041 8.070464 11.126621 4.928780 6.659630 28 C 6.106560 10.013480 13.596018 7.515096 8.744674 29 C 6.318788 9.433640 12.350859 6.095781 7.801739 30 C 6.798241 10.333817 13.540943 7.306318 8.779777 31 C 8.226542 11.725273 14.803638 8.529970 10.010757 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351906 3.896307 7.469962 2.606864 2.077617 34 H 3.478424 2.310725 6.369325 3.366453 2.063602 35 H 4.396066 4.981466 6.980442 2.540937 5.224346 36 H 4.792157 3.946026 5.489965 3.113944 5.218880 37 H 3.806419 4.633744 7.103605 3.859607 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893333 40 H 6.955275 2.578507 2.616222 5.859020 5.251833 41 H 8.399982 5.207719 2.603164 4.774821 5.498989 42 H 5.943792 3.474262 6.167609 4.903225 2.136897 43 H 2.457794 6.838934 11.153091 6.242427 6.757210 44 H 8.098460 6.428129 7.214909 4.653271 3.141503 45 H 4.459626 8.715999 12.724782 7.100426 7.999755 46 H 4.926663 7.452093 10.206550 3.994585 5.999509 47 H 6.805867 10.871034 14.588055 8.555684 9.653787 48 H 7.141062 9.908675 12.471233 6.240734 8.094073 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960245 2.263520 0.000000 9 N 7.633631 10.642104 12.615608 0.000000 10 C 3.241512 3.009683 4.532244 10.400026 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411309 1.555437 13 C 4.693644 3.474146 4.460143 11.857889 1.542538 14 C 3.050990 5.430212 7.080513 10.145197 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538375 4.359459 4.739071 12.953575 2.585483 17 C 5.533394 3.768997 4.793829 12.268255 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874406 5.290696 5.302368 14.259843 3.879736 20 C 6.870973 4.801307 5.348181 13.630004 3.857804 21 C 6.051681 2.209456 1.326262 12.223745 3.629637 22 C 2.320325 6.532474 7.996601 7.796693 4.857186 23 C 7.427014 5.450258 5.564815 14.544828 4.347098 24 C 2.462242 6.700521 8.589653 5.409710 5.570157 25 C 6.402052 1.327313 1.358541 11.662769 4.163408 26 C 3.756075 7.885393 9.661440 4.843463 6.865996 27 C 2.839149 6.478305 8.550110 4.846444 5.619275 28 C 4.892882 8.727898 10.568925 3.518430 7.961461 29 C 4.227275 7.475741 9.559842 3.520946 6.910806 30 C 5.089623 8.551510 10.529225 2.596307 7.988905 31 C 6.487794 9.674359 11.654757 1.164033 9.306505 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937437 2.743818 4.173472 9.426969 2.165717 34 H 4.051307 3.318353 3.932517 11.096041 2.198730 35 H 2.827603 5.330974 7.220698 9.365199 2.846585 36 H 4.087762 5.565716 7.049371 11.111080 2.785710 37 H 3.283500 6.432211 8.038001 10.195583 3.518495 38 H 3.791740 1.953775 4.091987 9.705717 1.947463 39 H 5.313817 3.614354 5.023481 11.576234 2.721008 40 H 7.600916 6.122091 5.853168 15.093021 4.741138 41 H 7.618097 5.378658 5.937733 14.050914 4.728058 42 H 6.403145 3.239100 2.152896 12.836412 4.033930 43 H 3.363212 7.399816 8.747863 7.766865 5.879752 44 H 7.109310 2.106054 2.153127 11.815266 5.000955 45 H 4.119027 8.312157 9.931776 5.643786 7.164709 46 H 2.457039 5.730356 7.888652 5.664870 4.831836 47 H 5.859345 9.680027 11.443547 3.498817 8.942900 48 H 4.855042 7.596725 9.742306 3.503369 7.229680 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628207 6.237234 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569063 7.078227 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717978 8.379654 6.637367 4.749028 27 C 5.235703 5.800032 7.084964 5.411815 4.131519 28 C 7.387082 7.837564 9.481632 7.716441 5.997690 29 C 6.600337 7.063819 8.354730 6.686958 5.520034 30 C 7.569652 7.996578 9.478822 7.745897 6.328445 31 C 8.946677 9.316506 10.778628 9.055801 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514324 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024064 45 H 6.384083 6.907996 8.652048 6.940958 4.881737 46 H 4.579954 5.191909 6.236091 4.654929 3.720348 47 H 8.327713 8.744630 10.467189 8.689948 6.895535 48 H 7.060017 7.484246 8.597878 7.016995 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693529 7.347581 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846105 1.474391 9.299759 9.217414 25 C 4.956726 4.416602 7.272372 5.641808 5.158814 26 C 9.162226 9.209601 2.517896 10.531439 10.576825 27 C 8.138289 7.622345 2.489575 9.448130 8.999688 28 C 10.356833 10.203581 3.790191 11.719908 11.585259 29 C 9.459648 8.791313 3.771811 10.753234 10.159587 30 C 10.498888 10.024466 4.287608 11.829373 11.404245 31 C 11.845388 11.243213 5.719866 13.162125 12.614278 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567154 4.653689 4.315412 5.530939 5.601407 38 H 4.050255 2.937784 4.959914 5.113315 4.262215 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420541 5.399415 43 H 7.614370 8.389061 2.218597 8.953261 9.637653 44 H 5.848151 4.977508 7.979137 6.432625 5.630219 45 H 9.289906 9.603798 2.749820 10.659578 10.943632 46 H 7.373679 6.661010 2.676362 8.640303 8.028272 47 H 11.289510 11.234501 4.665268 12.660542 12.614377 48 H 9.794300 8.868629 4.638838 11.034993 10.205877 21 22 23 24 25 21 C 0.000000 22 C 6.929236 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808629 2.546142 9.845982 0.000000 25 C 2.096542 7.723285 5.706256 7.934605 0.000000 26 C 8.868931 3.039611 11.152166 1.406588 9.066602 27 C 7.936395 3.785970 9.804167 1.406209 7.702146 28 C 9.889256 4.425660 12.257749 2.431607 9.869678 29 C 9.059436 4.970882 11.040474 2.431449 8.627998 30 C 9.982933 5.237013 12.215368 2.813405 9.676530 31 C 11.200028 6.645678 13.488117 4.245679 10.739928 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872680 6.152168 4.639151 3.882418 34 H 2.657685 4.647865 5.123995 6.047185 4.151559 35 H 6.444107 4.884757 5.766843 4.929724 6.572525 36 H 6.206067 5.795436 4.357344 6.425140 6.646284 37 H 7.052039 4.632480 5.965932 5.385467 7.644048 38 H 3.708979 5.719582 5.165676 5.633060 3.180314 39 H 4.731569 7.338950 3.378339 7.478492 4.354884 40 H 5.081562 8.537164 2.164755 10.008283 6.384891 41 H 5.827952 9.486182 2.145993 9.897098 5.629580 42 H 1.080824 6.995121 5.199193 8.199052 3.155421 43 H 7.676028 1.079824 9.863069 2.953293 8.538016 44 H 3.141001 8.543578 6.308619 8.499097 1.081058 45 H 9.047016 2.742928 11.397147 2.166785 9.472319 46 H 7.318651 4.048891 8.898922 2.148982 6.977306 47 H 10.750888 5.085912 13.248465 3.414307 10.791229 48 H 9.363645 5.911744 11.191070 3.414182 8.700690 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737472 4.919887 6.828982 6.155775 7.016886 34 H 7.088885 6.485695 8.300291 7.790044 8.618186 35 H 6.265263 4.727620 7.209803 5.916506 7.067708 36 H 7.719045 6.400127 8.782345 7.643956 8.757386 37 H 6.542011 5.591792 7.647021 6.848328 7.788466 38 H 6.968479 5.261069 7.813471 6.331161 7.543000 39 H 8.871366 7.075454 9.757754 8.151949 9.444710 40 H 11.180757 10.266051 12.418310 11.598635 12.618268 41 H 11.281332 9.550883 12.218187 10.634124 11.930878 42 H 9.191313 8.490132 10.293123 9.670313 10.518875 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628226 8.115813 10.317751 8.917015 9.997307 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332528 3.268787 0.000000 34 H 9.977612 2.631078 1.779306 0.000000 35 H 8.313095 3.063898 4.267090 4.763530 0.000000 36 H 10.040751 2.504037 4.731509 4.558131 1.775899 37 H 9.103291 2.482567 4.865171 4.903082 1.774250 38 H 8.706545 4.050764 2.605250 3.473452 3.495094 39 H 10.594612 4.317732 4.553259 4.597394 3.562719 40 H 13.977860 4.505864 6.160836 4.659637 6.480031 41 H 13.078827 5.804860 6.626886 6.134029 5.586654 42 H 11.782942 4.949545 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723461 5.438746 5.937391 44 H 10.961283 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949264 7.117146 6.727729 46 H 4.607560 5.584863 4.428565 5.976704 3.873386 47 H 2.679847 8.980371 7.719602 9.141918 8.228039 48 H 2.681615 8.062943 6.639319 8.306944 6.133130 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227329 4.536299 5.386982 4.711029 43 H 6.827228 5.587348 6.720144 8.402112 9.377418 44 H 7.336353 8.394760 3.707970 4.753273 7.210396 45 H 8.027499 6.749912 7.501775 9.376937 11.219760 46 H 5.571662 4.982026 4.346193 6.057593 9.511332 47 H 9.767177 8.559477 8.845153 10.815276 13.320753 48 H 7.890389 7.263333 6.407446 8.122890 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670429 0.000000 44 H 5.916975 4.170808 9.359750 0.000000 45 H 11.718432 9.246701 2.269493 10.116252 0.000000 46 H 8.533408 7.936977 4.799434 7.367436 4.300682 47 H 13.268791 11.107463 4.719934 11.245535 2.456075 48 H 10.577485 10.065054 6.354229 8.869286 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063981203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000001100 -0.000000769 2 9 0.000000198 -0.000001128 -0.000000209 3 9 0.000000064 0.000000002 -0.000000089 4 8 -0.000000084 0.000000492 0.000000185 5 7 -0.000000117 -0.000000594 0.000001109 6 7 0.000000229 0.000000058 -0.000000530 7 7 -0.000000244 0.000000058 0.000001329 8 7 -0.000000235 -0.000000661 0.000001864 9 7 -0.000000151 0.000001524 0.000000054 10 6 0.000000024 -0.000000052 0.000000003 11 6 0.000000120 -0.000000199 -0.000000670 12 6 -0.000000029 -0.000000589 0.000000468 13 6 0.000000043 -0.000000053 0.000000006 14 6 0.000000163 0.000000341 -0.000001076 15 6 0.000000141 -0.000000364 -0.000000571 16 6 0.000000025 -0.000000578 -0.000000191 17 6 -0.000000113 0.000000483 0.000000051 18 6 0.000000103 -0.000000275 -0.000000481 19 6 0.000000095 -0.000000569 -0.000000202 20 6 -0.000000082 0.000000503 0.000000093 21 6 -0.000000243 -0.000000787 0.000001405 22 6 0.000000250 -0.000000834 -0.000000773 23 6 0.000000002 -0.000000021 -0.000000083 24 6 0.000000029 0.000000116 -0.000000428 25 6 -0.000000478 -0.000000016 0.000001987 26 6 0.000000109 -0.000000114 -0.000000500 27 6 -0.000000041 0.000000723 -0.000000198 28 6 0.000000062 0.000000244 -0.000000380 29 6 -0.000000116 0.000001086 -0.000000080 30 6 -0.000000048 0.000000846 -0.000000161 31 6 -0.000000180 0.000001197 -0.000000014 32 1 0.000000211 -0.000000611 -0.000000777 33 1 -0.000000019 -0.000000549 0.000000523 34 1 0.000000043 -0.000001045 0.000000349 35 1 0.000000105 0.000000766 -0.000000925 36 1 0.000000156 0.000000455 -0.000001096 37 1 0.000000279 0.000000229 -0.000001518 38 1 -0.000000194 0.000000524 0.000000659 39 1 -0.000000133 0.000000893 0.000000202 40 1 0.000000175 -0.000000983 -0.000000300 41 1 -0.000000131 0.000000932 0.000000163 42 1 -0.000000100 -0.000001361 0.000001292 43 1 0.000000257 -0.000001170 -0.000000799 44 1 -0.000000463 0.000000241 0.000002257 45 1 0.000000195 -0.000000579 -0.000000663 46 1 -0.000000068 0.000000909 -0.000000145 47 1 0.000000072 0.000000054 -0.000000440 48 1 -0.000000190 0.000001553 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002257 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000018 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= -7.37D-11 DEPred=-1.99D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00095 0.00243 0.00304 0.00479 0.00618 Eigenvalues --- 0.00710 0.00960 0.01229 0.01415 0.01460 Eigenvalues --- 0.01751 0.01831 0.01917 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02203 0.02228 0.02233 0.02260 0.02384 Eigenvalues --- 0.02445 0.02584 0.02864 0.03062 0.03812 Eigenvalues --- 0.04751 0.04889 0.05192 0.05527 0.05600 Eigenvalues --- 0.05611 0.05833 0.05965 0.06426 0.07141 Eigenvalues --- 0.07970 0.08126 0.08278 0.09427 0.12351 Eigenvalues --- 0.14122 0.15198 0.15297 0.15976 0.15999 Eigenvalues --- 0.16002 0.16005 0.16009 0.16011 0.16018 Eigenvalues --- 0.16019 0.16097 0.16127 0.16330 0.17328 Eigenvalues --- 0.18158 0.18769 0.20028 0.20869 0.21969 Eigenvalues --- 0.22383 0.22722 0.23054 0.23975 0.24073 Eigenvalues --- 0.24166 0.24452 0.24811 0.24959 0.25035 Eigenvalues --- 0.25224 0.25630 0.25767 0.26177 0.26466 Eigenvalues --- 0.26968 0.27602 0.28280 0.29178 0.30719 Eigenvalues --- 0.31654 0.31963 0.33177 0.34285 0.34441 Eigenvalues --- 0.34539 0.34661 0.34726 0.34850 0.35198 Eigenvalues --- 0.35266 0.35438 0.35501 0.35535 0.35574 Eigenvalues --- 0.35643 0.35711 0.35788 0.36018 0.36139 Eigenvalues --- 0.36212 0.40522 0.40989 0.41749 0.41974 Eigenvalues --- 0.42436 0.43004 0.43979 0.44489 0.45458 Eigenvalues --- 0.45674 0.46165 0.46666 0.46956 0.47143 Eigenvalues --- 0.47286 0.48013 0.49193 0.49539 0.50903 Eigenvalues --- 0.51480 0.53007 0.53652 0.54767 0.59402 Eigenvalues --- 0.62435 0.63833 1.25594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.93074911D-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= 9.46664897D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 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-3.13687 D102 0.01122 0.00000 0.00000 0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D105 3.13759 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.625602D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798318 2.573602 2 9 0 -3.572330 -1.095900 1.759673 3 9 0 -7.055159 -1.116413 -1.391831 4 8 0 -0.881662 0.251759 -1.296565 5 7 0 -2.100862 2.061817 0.695089 6 7 0 1.546229 -1.029832 0.246302 7 7 0 -1.783320 2.763932 -0.428301 8 7 0 -3.431122 3.812780 0.715459 9 7 0 8.647336 1.037889 -1.643442 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895569 -1.586823 0.253550 12 6 0 -1.421190 0.808186 0.996136 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814547 -2.554466 -0.941457 15 6 0 0.474557 -1.415533 0.869734 16 6 0 -3.985491 -0.887739 0.477582 17 6 0 -3.549150 -0.280419 -1.777048 18 6 0 2.658456 -1.001099 1.070196 19 6 0 -5.327562 -1.112580 0.206106 20 6 0 -4.888645 -0.493092 -2.102011 21 6 0 -3.084928 2.704291 1.356064 22 6 0 2.416300 -1.385626 2.367691 23 6 0 -5.756777 -0.905731 -1.099519 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611851 3.799152 -0.368166 26 6 0 5.139259 -0.614054 1.258903 27 6 0 4.010799 -0.107243 -0.819295 28 6 0 6.345908 -0.201202 0.711857 29 6 0 5.213336 0.307481 -1.376590 30 6 0 6.392702 0.264636 -0.614115 31 6 0 7.636221 0.691133 -1.182596 32 1 0 -1.540984 -2.026094 1.019288 33 1 0 -0.359506 1.019338 1.139398 34 1 0 -1.841209 0.425665 1.925552 35 1 0 -0.158879 -2.148450 -1.712431 36 1 0 -1.805016 -2.721187 -1.371806 37 1 0 -0.415316 -3.518365 -0.614462 38 1 0 -1.052800 1.212431 -1.364475 39 1 0 -2.850138 0.033503 -2.542592 40 1 0 -6.007878 -1.435804 0.984260 41 1 0 -5.258275 -0.344646 -3.109982 42 1 0 -3.504669 2.338157 2.282316 43 1 0 3.104595 -1.445418 3.197568 44 1 0 -2.617162 4.566066 -1.130072 45 1 0 5.127262 -0.977191 2.280951 46 1 0 3.098123 -0.075094 -1.402075 47 1 0 7.255178 -0.238689 1.301718 48 1 0 5.246819 0.666072 -2.399636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155363 3.642764 6.245114 2.954563 0.000000 6 N 2.575860 5.338005 8.756418 3.149217 4.802184 7 N 6.021780 4.783941 6.616476 2.806757 1.362279 8 N 7.242205 5.020504 6.470801 4.819632 2.199063 9 N 9.388163 12.862911 15.851583 9.567660 11.047213 10 C 3.913740 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743294 2.972530 6.414677 2.420161 1.457454 13 C 5.060681 2.381942 4.152078 2.432485 2.948433 14 C 3.922586 4.126607 6.419975 2.829400 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330733 16 C 5.261372 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269533 10.021436 4.438878 5.672148 19 C 6.561750 2.344075 2.353298 4.887276 4.552746 20 C 7.443159 4.124157 2.363614 4.154451 4.703516 21 C 6.040751 3.852520 6.157228 4.231517 1.348350 22 C 1.725421 6.026385 10.193872 5.194647 5.923446 23 C 7.528238 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645590 11.182514 5.224098 6.603760 25 C 7.163264 5.423260 6.704749 4.054562 2.099989 26 C 4.729097 8.739263 12.489299 6.597843 7.739349 27 C 4.998041 8.070462 11.126619 4.928777 6.659623 28 C 6.106560 10.013483 13.596018 7.515098 8.744681 29 C 6.318788 9.433639 12.350857 6.095778 7.801732 30 C 6.798240 10.333817 13.540942 7.306317 8.779777 31 C 8.226542 11.725274 14.803637 8.529969 10.010757 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351905 3.896307 7.469962 2.606864 2.077617 34 H 3.478424 2.310725 6.369325 3.366453 2.063602 35 H 4.396067 4.981467 6.980441 2.540937 5.224346 36 H 4.792157 3.946026 5.489964 3.113944 5.218880 37 H 3.806419 4.633744 7.103604 3.859608 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893334 40 H 6.955276 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774822 5.498990 42 H 5.943792 3.474259 6.167608 4.903224 2.136897 43 H 2.457794 6.838934 11.153091 6.242426 6.757209 44 H 8.098460 6.428128 7.214909 4.653271 3.141503 45 H 4.459626 8.716004 12.724783 7.100430 7.999769 46 H 4.926662 7.452089 10.206547 3.994578 5.999494 47 H 6.805867 10.871037 14.588056 8.555687 9.653797 48 H 7.141061 9.908672 12.471231 6.240729 8.094062 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642104 12.615609 0.000000 10 C 3.241512 3.009683 4.532243 10.400025 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411309 1.555437 13 C 4.693644 3.474146 4.460142 11.857888 1.542538 14 C 3.050990 5.430213 7.080513 10.145197 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538376 4.359459 4.739070 12.953575 2.585484 17 C 5.533394 3.768998 4.793829 12.268254 2.560017 18 C 1.384441 6.012514 7.770600 6.883893 4.468700 19 C 6.874406 5.290696 5.302367 14.259842 3.879737 20 C 6.870973 4.801307 5.348181 13.630003 3.857804 21 C 6.051682 2.209456 1.326262 12.223745 3.629637 22 C 2.320325 6.532474 7.996602 7.796693 4.857186 23 C 7.427014 5.450259 5.564814 14.544827 4.347098 24 C 2.462241 6.700522 8.589654 5.409709 5.570157 25 C 6.402053 1.327313 1.358541 11.662769 4.163408 26 C 3.756075 7.885401 9.661450 4.843462 6.865998 27 C 2.839150 6.478297 8.550102 4.846444 5.619272 28 C 4.892881 8.727905 10.568934 3.518430 7.961463 29 C 4.227275 7.475734 9.559834 3.520946 6.910803 30 C 5.089623 8.551511 10.529226 2.596307 7.988905 31 C 6.487794 9.674359 11.654758 1.164033 9.306504 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426969 2.165717 34 H 4.051307 3.318353 3.932518 11.096041 2.198731 35 H 2.827602 5.330975 7.220698 9.365199 2.846585 36 H 4.087762 5.565717 7.049370 11.111080 2.785710 37 H 3.283499 6.432211 8.038001 10.195583 3.518495 38 H 3.791741 1.953776 4.091987 9.705716 1.947463 39 H 5.313817 3.614356 5.023482 11.576233 2.721008 40 H 7.600916 6.122091 5.853166 15.093021 4.741138 41 H 7.618096 5.378660 5.937733 14.050913 4.728058 42 H 6.403145 3.239100 2.152896 12.836413 4.033929 43 H 3.363211 7.399815 8.747863 7.766864 5.879752 44 H 7.109311 2.106054 2.153127 11.815266 5.000955 45 H 4.119025 8.312171 9.931793 5.643786 7.164713 46 H 2.457040 5.730340 7.888635 5.664870 4.831830 47 H 5.859344 9.680039 11.443562 3.498817 8.942903 48 H 4.855043 7.596712 9.742292 3.503369 7.229676 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508257 17 C 3.587689 3.661124 1.400493 3.653431 4.948147 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847800 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628208 6.237234 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212385 6.554951 24 C 4.958615 5.569064 7.078227 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194849 6.717984 8.379656 6.637363 4.749028 27 C 5.235704 5.800026 7.084961 5.411819 4.131519 28 C 7.387081 7.837569 9.481634 7.716437 5.997690 29 C 6.600337 7.063814 8.354728 6.686961 5.520034 30 C 7.569651 7.996578 9.478822 7.745897 6.328445 31 C 8.946677 9.316505 10.778628 9.055801 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736938 3.432412 5.415951 7.060475 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024064 45 H 6.384082 6.908006 8.652052 6.940951 4.881736 46 H 4.579955 5.191897 6.236087 4.654937 3.720348 47 H 8.327712 8.744638 10.467192 8.689943 6.895534 48 H 7.060018 7.484237 8.597874 7.017001 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573873 5.043306 22 C 6.693529 7.347581 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846105 1.474391 9.299759 9.217414 25 C 4.956725 4.416602 7.272374 5.641807 5.158815 26 C 9.162228 9.209602 2.517896 10.531441 10.576826 27 C 8.138287 7.622343 2.489575 9.448128 8.999686 28 C 10.356834 10.203582 3.790191 11.719910 11.585260 29 C 9.459647 8.791311 3.771811 10.753233 10.159585 30 C 10.498888 10.024466 4.287608 11.829373 11.404244 31 C 11.845388 11.243212 5.719866 13.162125 12.614277 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133444 35 H 4.585685 3.871389 4.122718 5.609731 5.026199 36 H 3.396505 3.027139 5.370722 4.181597 3.873807 37 H 4.567155 4.653688 4.315411 5.530939 5.601406 38 H 4.050255 2.937784 4.959915 5.113314 4.262215 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399415 43 H 7.614371 8.389061 2.218597 8.953261 9.637653 44 H 5.848150 4.977509 7.979138 6.432625 5.630220 45 H 9.289909 9.603800 2.749819 10.659580 10.943634 46 H 7.373676 6.661006 2.676362 8.640300 8.028269 47 H 11.289513 11.234502 4.665268 12.660545 12.614378 48 H 9.794297 8.868626 4.638838 11.034990 10.205875 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808631 2.546142 9.845982 0.000000 25 C 2.096542 7.723285 5.706256 7.934606 0.000000 26 C 8.868940 3.039611 11.152167 1.406588 9.066611 27 C 7.936387 3.785970 9.804165 1.406209 7.702138 28 C 9.889264 4.425659 12.257750 2.431607 9.869687 29 C 9.059430 4.970881 11.040472 2.431449 8.627991 30 C 9.982934 5.237012 12.215368 2.813405 9.676531 31 C 11.200028 6.645678 13.488116 4.245679 10.739928 32 H 4.987356 4.229479 4.849481 5.704779 6.083196 33 H 3.211532 3.872680 6.152169 4.639152 3.882418 34 H 2.657685 4.647865 5.123996 6.047185 4.151559 35 H 6.444107 4.884757 5.766843 4.929724 6.572525 36 H 6.206067 5.795436 4.357343 6.425140 6.646284 37 H 7.052038 4.632480 5.965932 5.385466 7.644048 38 H 3.708979 5.719583 5.165676 5.633060 3.180314 39 H 4.731570 7.338949 3.378339 7.478491 4.354885 40 H 5.081561 8.537165 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897097 5.629581 42 H 1.080824 6.995121 5.199193 8.199054 3.155421 43 H 7.676028 1.079824 9.863069 2.953293 8.538016 44 H 3.141000 8.543578 6.308619 8.499099 1.081058 45 H 9.047032 2.742929 11.397149 2.166785 9.472335 46 H 7.318636 4.048890 8.898919 2.148982 6.977288 47 H 10.750901 5.085912 13.248467 3.414307 10.791243 48 H 9.363633 5.911743 11.191068 3.414182 8.700675 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101099 7.537017 8.417768 33 H 5.737479 4.919880 6.828988 6.155769 7.016886 34 H 7.088891 6.485690 8.300295 7.790039 8.618186 35 H 6.265259 4.727625 7.209799 5.916509 7.067708 36 H 7.719041 6.400130 8.782342 7.643959 8.757386 37 H 6.542005 5.591798 7.647015 6.848333 7.788466 38 H 6.968483 5.261064 7.813475 6.331156 7.543000 39 H 8.871367 7.075451 9.757755 8.151946 9.444709 40 H 11.180759 10.266050 12.418312 11.598633 12.618268 41 H 11.281332 9.550881 12.218187 10.634122 11.930877 42 H 9.191323 8.490125 10.293131 9.670307 10.518875 43 H 2.930776 4.329793 4.270006 5.333139 5.316471 44 H 9.628236 8.115804 10.317760 8.917007 9.997307 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332528 3.268787 0.000000 34 H 9.977612 2.631077 1.779306 0.000000 35 H 8.313095 3.063898 4.267090 4.763530 0.000000 36 H 10.040751 2.504037 4.731509 4.558131 1.775899 37 H 9.103291 2.482567 4.865171 4.903081 1.774250 38 H 8.706545 4.050764 2.605250 3.473452 3.495095 39 H 10.594611 4.317732 4.553259 4.597394 3.562718 40 H 13.977860 4.505865 6.160836 4.659638 6.480030 41 H 13.078826 5.804859 6.626887 6.134029 5.586653 42 H 11.782942 4.949544 3.596887 2.559688 6.876187 43 H 6.654797 5.163670 4.723460 5.438746 5.937391 44 H 10.961284 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949276 7.117156 6.727722 46 H 4.607560 5.584864 4.428551 5.976693 3.873395 47 H 2.679847 8.980370 7.719610 9.141925 8.228033 48 H 2.681615 8.062943 6.639310 8.306936 6.133136 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305106 4.812203 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386982 4.711028 43 H 6.827228 5.587348 6.720144 8.402112 9.377419 44 H 7.336353 8.394760 3.707970 4.753275 7.210395 45 H 8.027493 6.749901 7.501783 9.376939 11.219763 46 H 5.571669 4.982038 4.346182 6.057589 9.511329 47 H 9.767172 8.559469 8.845159 10.815277 13.320755 48 H 7.890394 7.263341 6.407438 8.122887 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670430 0.000000 44 H 5.916976 4.170808 9.359750 0.000000 45 H 11.718432 9.246717 2.269495 10.116268 0.000000 46 H 8.533405 7.936963 4.799432 7.367418 4.300682 47 H 13.268792 11.107475 4.719935 11.245549 2.456075 48 H 10.577482 10.065042 6.354227 8.869270 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623439 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064127075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3411 3230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001101 -0.000000805 2 9 0.000000176 -0.000001114 -0.000000280 3 9 -0.000000008 -0.000000006 -0.000000111 4 8 -0.000000110 0.000000484 0.000000189 5 7 -0.000000226 -0.000000466 0.000001102 6 7 0.000000092 0.000000012 -0.000000472 7 7 -0.000000238 0.000000047 0.000001337 8 7 -0.000000306 -0.000000673 0.000001954 9 7 -0.000000208 0.000001505 0.000000079 10 6 0.000000006 -0.000000097 0.000000046 11 6 0.000000130 -0.000000188 -0.000000631 12 6 -0.000000017 -0.000000603 0.000000467 13 6 0.000000010 -0.000000061 -0.000000021 14 6 0.000000176 0.000000346 -0.000001071 15 6 0.000000155 -0.000000347 -0.000000648 16 6 0.000000125 -0.000000576 -0.000000131 17 6 -0.000000074 0.000000490 0.000000096 18 6 0.000000174 -0.000000224 -0.000000528 19 6 0.000000074 -0.000000573 -0.000000202 20 6 -0.000000078 0.000000512 0.000000066 21 6 -0.000000173 -0.000000878 0.000001447 22 6 0.000000233 -0.000000866 -0.000000736 23 6 0.000000054 -0.000000017 -0.000000051 24 6 0.000000093 0.000000120 -0.000000399 25 6 -0.000000362 -0.000000096 0.000001912 26 6 0.000000040 -0.000000111 -0.000000525 27 6 -0.000000073 0.000000693 -0.000000156 28 6 -0.000000007 0.000000200 -0.000000253 29 6 -0.000000196 0.000001075 -0.000000141 30 6 -0.000000078 0.000000841 -0.000000157 31 6 0.000000037 0.000001270 -0.000000114 32 1 0.000000235 -0.000000601 -0.000000788 33 1 -0.000000043 -0.000000542 0.000000523 34 1 0.000000042 -0.000001038 0.000000330 35 1 0.000000096 0.000000758 -0.000000920 36 1 0.000000165 0.000000457 -0.000001095 37 1 0.000000273 0.000000238 -0.000001529 38 1 -0.000000178 0.000000547 0.000000634 39 1 -0.000000134 0.000000894 0.000000205 40 1 0.000000178 -0.000000985 -0.000000293 41 1 -0.000000137 0.000000935 0.000000155 42 1 -0.000000099 -0.000001338 0.000001270 43 1 0.000000286 -0.000001173 -0.000000775 44 1 -0.000000473 0.000000282 0.000002232 45 1 0.000000203 -0.000000554 -0.000000668 46 1 -0.000000061 0.000000899 -0.000000163 47 1 0.000000111 0.000000074 -0.000000425 48 1 -0.000000175 0.000001549 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000024 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 105 Trust test= 0.00D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00097 0.00242 0.00316 0.00482 0.00606 Eigenvalues --- 0.00715 0.00958 0.01219 0.01414 0.01462 Eigenvalues --- 0.01750 0.01820 0.01916 0.02001 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02380 Eigenvalues --- 0.02445 0.02585 0.02864 0.03053 0.03810 Eigenvalues --- 0.04746 0.04889 0.05194 0.05527 0.05597 Eigenvalues --- 0.05613 0.05828 0.05956 0.06429 0.07130 Eigenvalues --- 0.07941 0.08129 0.08267 0.09419 0.12328 Eigenvalues --- 0.14108 0.15116 0.15275 0.15967 0.15993 Eigenvalues --- 0.16002 0.16005 0.16008 0.16011 0.16016 Eigenvalues --- 0.16018 0.16093 0.16128 0.16336 0.17326 Eigenvalues --- 0.18168 0.18738 0.19907 0.20714 0.21967 Eigenvalues --- 0.22381 0.22724 0.23016 0.23950 0.24054 Eigenvalues --- 0.24168 0.24458 0.24804 0.24950 0.25030 Eigenvalues --- 0.25224 0.25616 0.25767 0.26160 0.26482 Eigenvalues --- 0.26982 0.27599 0.28287 0.29173 0.30655 Eigenvalues --- 0.31671 0.31981 0.33074 0.34222 0.34438 Eigenvalues --- 0.34538 0.34664 0.34729 0.34845 0.35202 Eigenvalues --- 0.35276 0.35438 0.35503 0.35533 0.35572 Eigenvalues --- 0.35641 0.35713 0.35787 0.36013 0.36121 Eigenvalues --- 0.36208 0.40532 0.41012 0.41803 0.41961 Eigenvalues --- 0.42417 0.43004 0.43928 0.44523 0.45467 Eigenvalues --- 0.45682 0.46160 0.46584 0.46930 0.47139 Eigenvalues --- 0.47265 0.48026 0.49304 0.49532 0.50878 Eigenvalues --- 0.51471 0.53039 0.53637 0.54756 0.59359 Eigenvalues --- 0.62279 0.63796 1.25567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.64635642D-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= 9.65227010D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 0.00000 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.106489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798340 2.573587 2 9 0 -3.572326 -1.095911 1.759669 3 9 0 -7.055164 -1.116399 -1.391825 4 8 0 -0.881665 0.251764 -1.296567 5 7 0 -2.100858 2.061812 0.695100 6 7 0 1.546229 -1.029832 0.246295 7 7 0 -1.783319 2.763934 -0.428287 8 7 0 -3.431116 3.812777 0.715485 9 7 0 8.647340 1.037884 -1.643439 10 6 0 -1.568006 -0.225722 -0.156631 11 6 0 -0.895569 -1.586825 0.253537 12 6 0 -1.421187 0.808179 0.996138 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814547 -2.554461 -0.941476 15 6 0 0.474557 -1.415540 0.869723 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549155 -0.280407 -1.777046 18 6 0 2.658454 -1.001103 1.070191 19 6 0 -5.327562 -1.112579 0.206107 20 6 0 -4.888651 -0.493075 -2.102008 21 6 0 -3.084921 2.704285 1.356082 22 6 0 2.416298 -1.385643 2.367682 23 6 0 -5.756781 -0.905720 -1.099516 24 6 0 3.951661 -0.572755 0.506308 25 6 0 -2.611848 3.799154 -0.368143 26 6 0 5.139244 -0.613980 1.258929 27 6 0 4.010813 -0.107314 -0.819320 28 6 0 6.345893 -0.201129 0.711884 29 6 0 5.213351 0.307409 -1.376615 30 6 0 6.392703 0.264635 -0.614114 31 6 0 7.636224 0.691130 -1.182593 32 1 0 -1.540984 -2.026101 1.019273 33 1 0 -0.359502 1.019329 1.139399 34 1 0 -1.841205 0.425653 1.925552 35 1 0 -0.158880 -2.148441 -1.712447 36 1 0 -1.805017 -2.721179 -1.371826 37 1 0 -0.415318 -3.518362 -0.614487 38 1 0 -1.052802 1.212437 -1.364472 39 1 0 -2.850144 0.033519 -2.542590 40 1 0 -6.007877 -1.435806 0.984261 41 1 0 -5.258283 -0.344622 -3.109977 42 1 0 -3.504659 2.338146 2.282334 43 1 0 3.104593 -1.445449 3.197558 44 1 0 -2.617161 4.566073 -1.130045 45 1 0 5.127235 -0.977052 2.280999 46 1 0 3.098149 -0.075219 -1.402120 47 1 0 7.255152 -0.238558 1.301767 48 1 0 5.246846 0.665942 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674967 4.289110 6.324005 0.000000 5 N 5.155364 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338002 8.756420 3.149219 4.802180 7 N 6.021782 4.783941 6.616475 2.806757 1.362279 8 N 7.242205 5.020506 6.470801 4.819634 2.199063 9 N 9.388164 12.862910 15.851589 9.567666 11.047215 10 C 3.913740 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743295 2.972530 6.414676 2.420162 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948433 14 C 3.922585 4.126609 6.419980 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051566 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269529 10.021437 4.438881 5.672143 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040750 3.852523 6.157228 4.231518 1.348350 22 C 1.725421 6.026379 10.193870 5.194650 5.923444 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645586 11.182516 5.224101 6.603755 25 C 7.163266 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739247 12.489296 6.597834 7.739305 27 C 4.998042 8.070472 11.126629 4.928798 6.659663 28 C 6.106560 10.013469 13.596016 7.515091 8.744644 29 C 6.318790 9.433647 12.350868 6.095796 7.801769 30 C 6.798242 10.333815 13.540946 7.306322 8.779776 31 C 8.226543 11.725272 14.803642 8.529974 10.010758 32 H 2.780858 2.353676 6.086636 3.314587 4.138791 33 H 3.351908 3.896307 7.469961 2.606865 2.077617 34 H 3.478423 2.310725 6.369324 3.366454 2.063602 35 H 4.396066 4.981468 6.980448 2.540937 5.224346 36 H 4.792156 3.946029 5.489970 3.113942 5.218880 37 H 3.806417 4.633745 7.103608 3.859607 5.974480 38 H 5.276021 4.629982 6.438368 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498988 42 H 5.943790 3.474263 6.167610 4.903226 2.136897 43 H 2.457793 6.838929 11.153088 6.242431 6.757211 44 H 8.098462 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715978 12.724776 7.100412 7.999695 46 H 4.926664 7.452111 10.206563 3.994618 5.999576 47 H 6.805867 10.871017 14.588050 8.555674 9.653739 48 H 7.141063 9.908688 12.471246 6.240757 8.094126 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960242 2.263520 0.000000 9 N 7.633631 10.642109 12.615611 0.000000 10 C 3.241512 3.009683 4.532244 10.400028 0.000000 11 C 2.504530 4.492448 5.983152 10.077436 1.572582 12 C 3.570169 2.446447 3.625767 10.411309 1.555437 13 C 4.693644 3.474146 4.460144 11.857892 1.542539 14 C 3.050992 5.430212 7.080514 10.145196 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538375 4.359459 4.739072 12.953577 2.585484 17 C 5.533397 3.768997 4.793830 12.268260 2.560017 18 C 1.384441 6.012511 7.770594 6.883894 4.468700 19 C 6.874406 5.290696 5.302368 14.259845 3.879737 20 C 6.870976 4.801306 5.348181 13.630010 3.857804 21 C 6.051678 2.209457 1.326262 12.223745 3.629638 22 C 2.320325 6.532474 7.996598 7.796695 4.857186 23 C 7.427015 5.450257 5.564815 14.544832 4.347098 24 C 2.462242 6.700519 8.589647 5.409710 5.570157 25 C 6.402050 1.327313 1.358541 11.662774 4.163408 26 C 3.756078 7.885358 9.661396 4.843463 6.865985 27 C 2.839147 6.478344 8.550149 4.846445 5.619288 28 C 4.892883 8.727868 10.568887 3.518430 7.961453 29 C 4.227273 7.475777 9.559879 3.520947 6.910817 30 C 5.089623 8.551512 10.529224 2.596307 7.988906 31 C 6.487794 9.674362 11.654758 1.164033 9.306506 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937433 2.743818 4.173471 9.426969 2.165717 34 H 4.051302 3.318353 3.932517 11.096040 2.198730 35 H 2.827605 5.330975 7.220700 9.365198 2.846585 36 H 4.087764 5.565716 7.049372 11.111079 2.785710 37 H 3.283503 6.432211 8.038002 10.195581 3.518495 38 H 3.791741 1.953776 4.091989 9.705722 1.947464 39 H 5.313821 3.614354 5.023482 11.576241 2.721008 40 H 7.600916 6.122091 5.853168 15.093022 4.741138 41 H 7.618101 5.378657 5.937733 14.050922 4.728058 42 H 6.403140 3.239100 2.152896 12.836411 4.033930 43 H 3.363211 7.399820 8.747863 7.766868 5.879753 44 H 7.109310 2.106054 2.153127 11.815273 5.000955 45 H 4.119031 8.312098 9.931700 5.643786 7.164691 46 H 2.457034 5.730433 7.888730 5.664870 4.831862 47 H 5.859347 9.679980 11.443486 3.498818 8.942886 48 H 4.855039 7.596788 9.742373 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508255 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463458 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874759 5.847799 20 C 4.763359 4.828569 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665137 6.171530 5.466204 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091762 5.111418 2.804633 5.212389 6.554951 24 C 4.958616 5.569059 7.078227 5.360968 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194853 6.717950 8.379647 6.637385 4.749030 27 C 5.235701 5.800056 7.084975 5.411798 4.131517 28 C 7.387084 7.837541 9.481626 7.716455 5.997692 29 C 6.600335 7.063839 8.354740 6.686943 5.520033 30 C 7.569652 7.996576 9.478824 7.745897 6.328445 31 C 8.946677 9.316505 10.778631 9.055801 7.742063 32 H 1.093561 2.836906 2.640374 2.156713 2.111292 33 H 2.804311 1.091917 3.479683 4.160419 2.587850 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203743 3.569625 1.090481 2.757895 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171392 4.724918 4.037388 1.093349 2.723346 38 H 3.237058 2.423142 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661266 4.979688 40 H 5.166474 5.106206 3.433351 5.650710 6.483477 41 H 5.647085 5.736937 3.432412 5.415956 7.060477 42 H 5.131157 2.887205 3.962617 6.447268 5.649760 43 H 4.968756 5.514324 7.241449 5.806993 3.512378 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384089 6.907949 8.652035 6.940990 4.881741 46 H 4.579949 5.191959 6.236112 4.654893 3.720345 47 H 8.327717 8.744594 10.467179 8.689971 6.895537 48 H 7.060013 7.484282 8.597894 7.016968 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805974 4.352056 6.840906 4.573875 5.043307 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846108 1.474391 9.299759 9.217418 25 C 4.956726 4.416602 7.272370 5.641807 5.158813 26 C 9.162217 9.209597 2.517896 10.531432 10.576823 27 C 8.138298 7.622356 2.489576 9.448138 8.999698 28 C 10.356825 10.203580 3.790191 11.719902 11.585259 29 C 9.459657 8.791324 3.771811 10.753242 10.159598 30 C 10.498889 10.024471 4.287609 11.829374 11.404250 31 C 11.845389 11.243218 5.719867 13.162127 12.614284 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632492 5.486136 5.771246 34 H 2.901652 4.138218 4.797313 4.180590 5.133442 35 H 4.585688 3.871393 4.122721 5.609736 5.026204 36 H 3.396508 3.027142 5.370724 4.181602 3.873811 37 H 4.567156 4.653690 4.315415 5.530941 5.601410 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727557 4.830876 7.113638 4.420542 5.399416 43 H 7.614368 8.389062 2.218597 8.953257 9.637653 44 H 5.848151 4.977508 7.979136 6.432625 5.630218 45 H 9.289890 9.603791 2.749821 10.659565 10.943627 46 H 7.373697 6.661029 2.676362 8.640319 8.028289 47 H 11.289498 11.234495 4.665269 12.660532 12.614374 48 H 9.794314 8.868646 4.638838 11.035006 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808623 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706255 7.934602 0.000000 26 C 8.868889 3.039610 11.152162 1.406588 9.066562 27 C 7.936429 3.785972 9.804176 1.406209 7.702188 28 C 9.889220 4.425659 12.257746 2.431607 9.869643 29 C 9.059468 4.970884 11.040483 2.431450 8.628038 30 C 9.982931 5.237014 12.215372 2.813406 9.676532 31 C 11.200027 6.645680 13.488121 4.245679 10.739931 32 H 4.987358 4.229477 4.849481 5.704779 6.083196 33 H 3.211531 3.872679 6.152168 4.639145 3.882418 34 H 2.657685 4.647861 5.123995 6.047179 4.151559 35 H 6.444108 4.884758 5.766848 4.929727 6.572526 36 H 6.206069 5.795436 4.357349 6.425142 6.646285 37 H 7.052039 4.632480 5.965935 5.385470 7.644049 38 H 3.708980 5.719585 5.165676 5.633061 3.180315 39 H 4.731570 7.338952 3.378339 7.478496 4.354884 40 H 5.081563 8.537160 2.164755 10.008281 6.384890 41 H 5.827952 9.486183 2.145993 9.897103 5.629579 42 H 1.080824 6.995115 5.199194 8.199044 3.155421 43 H 7.676027 1.079824 9.863067 2.953294 8.538020 44 H 3.141000 8.543578 6.308618 8.499096 1.081058 45 H 9.046945 2.742925 11.397139 2.166786 9.472250 46 H 7.318720 4.048894 8.898937 2.148982 6.977388 47 H 10.750832 5.085910 13.248459 3.414307 10.791173 48 H 9.363703 5.911746 11.191084 3.414182 8.700761 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417768 33 H 5.737438 4.919916 6.828955 6.155798 7.016883 34 H 7.088857 6.485715 8.300267 7.790061 8.618183 35 H 6.265282 4.727601 7.209818 5.916489 7.067709 36 H 7.719061 6.400112 8.782359 7.643942 8.757386 37 H 6.542039 5.591766 7.647043 6.848305 7.788467 38 H 6.968462 5.261096 7.813457 6.331185 7.543004 39 H 8.871365 7.075467 9.757754 8.151961 9.444716 40 H 11.180749 10.266058 12.418303 11.598642 12.618268 41 H 11.281332 9.550894 12.218188 10.634135 11.930885 42 H 9.191271 8.490163 10.293086 9.670341 10.518870 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628186 8.115857 10.317716 8.917059 9.997310 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332527 3.268788 0.000000 34 H 9.977610 2.631078 1.779307 0.000000 35 H 8.313095 3.063898 4.267089 4.763530 0.000000 36 H 10.040751 2.504037 4.731508 4.558131 1.775899 37 H 9.103290 2.482567 4.865170 4.903081 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594619 4.317731 4.553259 4.597393 3.562722 40 H 13.977861 4.505864 6.160836 4.659636 6.480034 41 H 13.078834 5.804859 6.626886 6.134028 5.586660 42 H 11.782939 4.949545 3.596886 2.559688 6.876189 43 H 6.654801 5.163668 4.723463 5.438744 5.937390 44 H 10.961289 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867140 5.949208 7.117098 6.727762 46 H 4.607560 5.584858 4.428624 5.976746 3.873343 47 H 2.679847 8.980374 7.719560 9.141882 8.228062 48 H 2.681615 8.062938 6.639360 8.306976 6.133100 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832114 0.000000 39 H 3.170385 4.718244 2.451172 0.000000 40 H 4.986719 6.178167 6.089541 4.956700 0.000000 41 H 4.538088 6.305110 4.812202 2.502809 4.302947 42 H 6.468264 7.227329 4.536300 5.386983 4.711030 43 H 6.827227 5.587346 6.720149 8.402115 9.377413 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027530 6.749963 7.501745 9.376932 11.219746 46 H 5.571629 4.981972 4.346247 6.057614 9.511347 47 H 9.767198 8.559512 8.845130 10.815272 13.320741 48 H 7.890364 7.263293 6.407486 8.122908 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532545 7.670426 0.000000 44 H 5.916974 4.170808 9.359755 0.000000 45 H 11.718429 9.246629 2.269484 10.116182 0.000000 46 H 8.533423 7.937040 4.799439 7.367522 4.300682 47 H 13.268790 11.107406 4.719932 11.245477 2.456074 48 H 10.577500 10.065106 6.354235 8.869363 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062199689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3046 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2872 1676. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000001085 -0.000000809 2 9 0.000000179 -0.000001113 -0.000000333 3 9 -0.000000007 -0.000000010 -0.000000107 4 8 -0.000000079 0.000000531 0.000000229 5 7 -0.000000144 -0.000000435 0.000001138 6 7 0.000000084 0.000000019 -0.000000526 7 7 -0.000000323 -0.000000016 0.000001346 8 7 -0.000000325 -0.000000659 0.000002004 9 7 -0.000000166 0.000001523 0.000000063 10 6 -0.000000038 -0.000000072 0.000000032 11 6 0.000000194 -0.000000235 -0.000000672 12 6 -0.000000029 -0.000000571 0.000000473 13 6 -0.000000000 -0.000000057 0.000000020 14 6 0.000000153 0.000000390 -0.000001039 15 6 0.000000125 -0.000000357 -0.000000603 16 6 0.000000170 -0.000000574 -0.000000090 17 6 -0.000000064 0.000000479 0.000000092 18 6 0.000000204 -0.000000263 -0.000000549 19 6 0.000000063 -0.000000573 -0.000000223 20 6 -0.000000067 0.000000511 0.000000057 21 6 -0.000000216 -0.000000931 0.000001390 22 6 0.000000204 -0.000000833 -0.000000700 23 6 0.000000031 -0.000000023 -0.000000045 24 6 0.000000132 0.000000118 -0.000000418 25 6 -0.000000288 -0.000000057 0.000001850 26 6 0.000000032 -0.000000116 -0.000000546 27 6 -0.000000044 0.000000711 -0.000000101 28 6 0.000000019 0.000000233 -0.000000392 29 6 -0.000000097 0.000001106 -0.000000087 30 6 -0.000000052 0.000000843 -0.000000156 31 6 -0.000000153 0.000001203 -0.000000029 32 1 0.000000208 -0.000000614 -0.000000793 33 1 -0.000000037 -0.000000550 0.000000512 34 1 0.000000062 -0.000001041 0.000000326 35 1 0.000000100 0.000000754 -0.000000920 36 1 0.000000157 0.000000459 -0.000001100 37 1 0.000000281 0.000000239 -0.000001528 38 1 -0.000000185 0.000000506 0.000000668 39 1 -0.000000151 0.000000888 0.000000199 40 1 0.000000172 -0.000000982 -0.000000298 41 1 -0.000000133 0.000000932 0.000000158 42 1 -0.000000090 -0.000001345 0.000001255 43 1 0.000000277 -0.000001155 -0.000000774 44 1 -0.000000483 0.000000293 0.000002233 45 1 0.000000199 -0.000000597 -0.000000683 46 1 -0.000000092 0.000000917 -0.000000164 47 1 0.000000096 0.000000053 -0.000000447 48 1 -0.000000180 0.000001557 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000024 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 106 DE= -3.46D-11 DEPred=-1.11D-11 R= 3.12D+00 Trust test= 3.12D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00104 0.00243 0.00310 0.00478 0.00610 Eigenvalues --- 0.00714 0.00959 0.01224 0.01414 0.01460 Eigenvalues --- 0.01751 0.01824 0.01917 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02200 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02383 Eigenvalues --- 0.02445 0.02585 0.02867 0.03055 0.03809 Eigenvalues --- 0.04741 0.04885 0.05193 0.05527 0.05599 Eigenvalues --- 0.05611 0.05830 0.05968 0.06428 0.07142 Eigenvalues --- 0.07935 0.08126 0.08258 0.09417 0.12321 Eigenvalues --- 0.14130 0.15127 0.15278 0.15968 0.15995 Eigenvalues --- 0.16002 0.16005 0.16009 0.16012 0.16015 Eigenvalues --- 0.16018 0.16093 0.16130 0.16322 0.17326 Eigenvalues --- 0.18157 0.18747 0.20076 0.20833 0.21964 Eigenvalues --- 0.22379 0.22724 0.23025 0.23959 0.24070 Eigenvalues --- 0.24174 0.24455 0.24811 0.24953 0.25030 Eigenvalues --- 0.25217 0.25622 0.25766 0.26187 0.26469 Eigenvalues --- 0.26949 0.27632 0.28290 0.29149 0.30640 Eigenvalues --- 0.31625 0.31983 0.33028 0.34263 0.34437 Eigenvalues --- 0.34535 0.34662 0.34732 0.34850 0.35195 Eigenvalues --- 0.35273 0.35438 0.35506 0.35535 0.35567 Eigenvalues --- 0.35643 0.35712 0.35787 0.36009 0.36114 Eigenvalues --- 0.36201 0.40491 0.40987 0.41821 0.41988 Eigenvalues --- 0.42382 0.42999 0.43959 0.44501 0.45472 Eigenvalues --- 0.45678 0.46170 0.46621 0.46935 0.47140 Eigenvalues --- 0.47302 0.48024 0.49202 0.49541 0.50902 Eigenvalues --- 0.51462 0.53009 0.53628 0.54791 0.59384 Eigenvalues --- 0.62279 0.63731 1.25573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.06428303D-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= 1.04220764D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.333323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798310 2.573603 2 9 0 -3.572329 -1.095898 1.759673 3 9 0 -7.055158 -1.116418 -1.391833 4 8 0 -0.881661 0.251762 -1.296564 5 7 0 -2.100864 2.061818 0.695091 6 7 0 1.546230 -1.029831 0.246301 7 7 0 -1.783326 2.763933 -0.428300 8 7 0 -3.431128 3.812778 0.715463 9 7 0 8.647339 1.037881 -1.643443 10 6 0 -1.568005 -0.225719 -0.156628 11 6 0 -0.895568 -1.586820 0.253550 12 6 0 -1.421190 0.808188 0.996137 13 6 0 -3.056805 -0.467988 -0.479437 14 6 0 -0.814545 -2.554464 -0.941457 15 6 0 0.474557 -1.415530 0.869734 16 6 0 -3.985490 -0.887738 0.477582 17 6 0 -3.549149 -0.280420 -1.777049 18 6 0 2.658456 -1.001097 1.070196 19 6 0 -5.327560 -1.112581 0.206105 20 6 0 -4.888644 -0.493094 -2.102013 21 6 0 -3.084931 2.704290 1.356067 22 6 0 2.416300 -1.385619 2.367692 23 6 0 -5.756776 -0.905733 -1.099521 24 6 0 3.951663 -0.572756 0.506309 25 6 0 -2.611858 3.799152 -0.368163 26 6 0 5.139260 -0.614059 1.258902 27 6 0 4.010800 -0.107242 -0.819295 28 6 0 6.345910 -0.201208 0.711855 29 6 0 5.213337 0.307480 -1.376590 30 6 0 6.392704 0.264632 -0.614116 31 6 0 7.636224 0.691127 -1.182597 32 1 0 -1.540984 -2.026091 1.019288 33 1 0 -0.359506 1.019341 1.139398 34 1 0 -1.841208 0.425665 1.925553 35 1 0 -0.158878 -2.148448 -1.712431 36 1 0 -1.805015 -2.721185 -1.371806 37 1 0 -0.415315 -3.518362 -0.614461 38 1 0 -1.052803 1.212433 -1.364475 39 1 0 -2.850137 0.033502 -2.542593 40 1 0 -6.007877 -1.435805 0.984259 41 1 0 -5.258273 -0.344650 -3.109984 42 1 0 -3.504671 2.338154 2.282319 43 1 0 3.104593 -1.445409 3.197570 44 1 0 -2.617172 4.566066 -1.130069 45 1 0 5.127263 -0.977196 2.280949 46 1 0 3.098124 -0.075091 -1.402074 47 1 0 7.255180 -0.238698 1.301716 48 1 0 5.246821 0.666072 -2.399636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324006 0.000000 5 N 5.155358 3.642761 6.245114 2.954563 0.000000 6 N 2.575861 5.338005 8.756417 3.149217 4.802187 7 N 6.021777 4.783937 6.616475 2.806757 1.362278 8 N 7.242200 5.020499 6.470800 4.819633 2.199063 9 N 9.388162 12.862912 15.851584 9.567662 11.047220 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392895 2.404876 3.867849 12 C 3.743290 2.972529 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922587 4.126607 6.419973 2.829401 5.063887 15 C 1.768499 4.155893 7.867703 3.051564 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506994 17 C 6.304471 3.629592 3.624828 2.762168 3.700686 18 C 2.554216 6.269533 10.021435 4.438878 5.672149 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154452 4.703517 21 C 6.040745 3.852516 6.157228 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194645 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645591 11.182514 5.224099 6.603764 25 C 7.163260 5.423256 6.704748 4.054563 2.099989 26 C 4.729097 8.739264 12.489299 6.597844 7.739354 27 C 4.998041 8.070462 11.126619 4.928778 6.659626 28 C 6.106560 10.013484 13.596018 7.515099 8.744687 29 C 6.318788 9.433639 12.350858 6.095779 7.801737 30 C 6.798240 10.333818 13.540942 7.306318 8.779783 31 C 8.226541 11.725275 14.803638 8.529971 10.010764 32 H 2.780860 2.353676 6.086634 3.314587 4.138788 33 H 3.351902 3.896307 7.469963 2.606862 2.077618 34 H 3.478418 2.310725 6.369328 3.366453 2.063602 35 H 4.396068 4.981466 6.980439 2.540938 5.224347 36 H 4.792158 3.946026 5.489962 3.113946 5.218880 37 H 3.806421 4.633744 7.103601 3.859609 5.974480 38 H 5.276017 4.629979 6.438366 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339898 3.893336 40 H 6.955275 2.578507 2.616221 5.859021 5.251831 41 H 8.399980 5.207719 2.603165 4.774822 5.498992 42 H 5.943785 3.474255 6.167610 4.903224 2.136897 43 H 2.457794 6.838933 11.153089 6.242424 6.757206 44 H 8.098457 6.428124 7.214906 4.653271 3.141503 45 H 4.459626 8.716004 12.724782 7.100431 7.999774 46 H 4.926662 7.452089 10.206547 3.994579 5.999496 47 H 6.805867 10.871038 14.588056 8.555688 9.653804 48 H 7.141061 9.908672 12.471231 6.240730 8.094066 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263519 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241513 3.009683 4.532243 10.400027 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474144 4.460141 11.857890 1.542538 14 C 3.050989 5.430213 7.080512 10.145195 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359456 4.739067 12.953576 2.585483 17 C 5.533393 3.768997 4.793830 12.268255 2.560017 18 C 1.384440 6.012517 7.770602 6.883893 4.468700 19 C 6.874406 5.290693 5.302364 14.259843 3.879736 20 C 6.870972 4.801307 5.348183 13.630004 3.857804 21 C 6.051685 2.209456 1.326262 12.223753 3.629636 22 C 2.320325 6.532474 7.996600 7.796692 4.857185 23 C 7.427013 5.450257 5.564814 14.544828 4.347099 24 C 2.462242 6.700529 8.589660 5.409709 5.570158 25 C 6.402057 1.327313 1.358541 11.662782 4.163407 26 C 3.756075 7.885409 9.661457 4.843463 6.865999 27 C 2.839150 6.478304 8.550107 4.846445 5.619273 28 C 4.892881 8.727914 10.568943 3.518430 7.961464 29 C 4.227275 7.475741 9.559842 3.520947 6.910804 30 C 5.089623 8.551520 10.529235 2.596307 7.988906 31 C 6.487794 9.674368 11.654768 1.164033 9.306506 32 H 3.334806 5.009848 6.144700 10.967223 2.150546 33 H 2.937440 2.743819 4.173472 9.426973 2.165716 34 H 4.051307 3.318353 3.932517 11.096043 2.198731 35 H 2.827601 5.330976 7.220699 9.365197 2.846585 36 H 4.087761 5.565717 7.049370 11.111079 2.785710 37 H 3.283497 6.432211 8.038000 10.195580 3.518495 38 H 3.791744 1.953776 4.091988 9.705723 1.947463 39 H 5.313816 3.614357 5.023485 11.576235 2.721008 40 H 7.600916 6.122088 5.853162 15.093022 4.741138 41 H 7.618095 5.378660 5.937736 14.050914 4.728058 42 H 6.403146 3.239100 2.152896 12.836419 4.033928 43 H 3.363212 7.399814 8.747859 7.766864 5.879750 44 H 7.109316 2.106054 2.153128 11.815280 5.000954 45 H 4.119025 8.312179 9.931801 5.643786 7.164714 46 H 2.457040 5.730344 7.888639 5.664870 4.831831 47 H 5.859344 9.680049 11.443572 3.498817 8.942904 48 H 4.855043 7.596720 9.742299 3.503369 7.229677 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508256 17 C 3.587688 3.661125 1.400493 3.653429 4.948146 18 C 3.693382 4.463464 5.945568 4.303653 2.231895 19 C 4.457545 4.424165 2.458007 4.874754 5.847799 20 C 4.763357 4.828572 2.447247 4.711095 6.200492 21 C 4.941910 2.548094 3.665134 6.171527 5.466204 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091760 5.111420 2.804633 5.212383 6.554950 24 C 4.958615 5.569066 7.078227 5.360964 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194849 6.717986 8.379657 6.637360 4.749028 27 C 5.235704 5.800028 7.084962 5.411818 4.131519 28 C 7.387081 7.837572 9.481635 7.716435 5.997690 29 C 6.600337 7.063816 8.354728 6.686960 5.520034 30 C 7.569651 7.996581 9.478823 7.745895 6.328445 31 C 8.946677 9.316509 10.778629 9.055800 7.742063 32 H 1.093561 2.836904 2.640374 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782072 1.089290 2.839061 4.260862 3.141261 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723345 38 H 3.237059 2.423142 2.761002 3.798055 3.772362 39 H 3.776797 3.894180 2.133264 3.661261 4.979685 40 H 5.166473 5.106206 3.433352 5.650706 6.483478 41 H 5.647082 5.736939 3.432412 5.415949 7.060473 42 H 5.131154 2.887204 3.962614 6.447264 5.649760 43 H 4.968757 5.514320 7.241448 5.806996 3.512378 44 H 6.537303 4.480265 5.094929 7.347583 7.024066 45 H 6.384081 6.908009 8.652052 6.940948 4.881735 46 H 4.579956 5.191898 6.236087 4.654937 3.720349 47 H 8.327712 8.744642 10.467193 8.689941 6.895534 48 H 7.060018 7.484240 8.597875 7.017000 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867353 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805970 4.352057 6.840914 4.573872 5.043308 22 C 6.693528 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943453 7.846105 1.474391 9.299759 9.217414 25 C 4.956721 4.416603 7.272377 5.641803 5.158814 26 C 9.162229 9.209602 2.517896 10.531441 10.576826 27 C 8.138287 7.622343 2.489575 9.448128 8.999686 28 C 10.356835 10.203583 3.790191 11.719910 11.585260 29 C 9.459647 8.791311 3.771810 10.753233 10.159586 30 C 10.498889 10.024466 4.287608 11.829373 11.404244 31 C 11.845389 11.243213 5.719866 13.162126 12.614278 32 H 2.750437 3.859999 4.323020 3.979187 4.826948 33 H 4.150026 4.513187 3.632499 5.486136 5.771247 34 H 2.901654 4.138221 4.797318 4.180593 5.133446 35 H 4.585684 3.871387 4.122717 5.609730 5.026196 36 H 3.396504 3.027138 5.370721 4.181595 3.873805 37 H 4.567154 4.653686 4.315409 5.530937 5.601404 38 H 4.050253 2.937783 4.959918 5.113313 4.262213 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727552 4.830877 7.113646 4.420539 5.399418 43 H 7.614369 8.389059 2.218597 8.953260 9.637651 44 H 5.848147 4.977508 7.979143 6.432621 5.630219 45 H 9.289910 9.603800 2.749819 10.659580 10.943633 46 H 7.373676 6.661006 2.676362 8.640300 8.028269 47 H 11.289514 11.234503 4.665268 12.660545 12.614379 48 H 9.794298 8.868627 4.638838 11.034991 10.205875 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808634 2.546141 9.845982 0.000000 25 C 2.096542 7.723285 5.706254 7.934613 0.000000 26 C 8.868946 3.039611 11.152167 1.406588 9.066620 27 C 7.936391 3.785969 9.804165 1.406209 7.702145 28 C 9.889271 4.425659 12.257750 2.431607 9.869697 29 C 9.059435 4.970881 11.040473 2.431449 8.627999 30 C 9.982941 5.237012 12.215368 2.813405 9.676541 31 C 11.200036 6.645678 13.488117 4.245679 10.739940 32 H 4.987353 4.229479 4.849480 5.704779 6.083194 33 H 3.211532 3.872679 6.152169 4.639154 3.882419 34 H 2.657685 4.647861 5.123999 6.047186 4.151559 35 H 6.444107 4.884757 5.766841 4.929722 6.572526 36 H 6.206066 5.795436 4.357341 6.425138 6.646284 37 H 7.052037 4.632480 5.965930 5.385464 7.644048 38 H 3.708980 5.719583 5.165674 5.633064 3.180315 39 H 4.731573 7.338948 3.378339 7.478491 4.354887 40 H 5.081559 8.537164 2.164755 10.008283 6.384886 41 H 5.827955 9.486181 2.145993 9.897097 5.629582 42 H 1.080824 6.995117 5.199194 8.199056 3.155421 43 H 7.676024 1.079824 9.863068 2.953293 8.538014 44 H 3.141001 8.543578 6.308616 8.499107 1.081058 45 H 9.047037 2.742929 11.397149 2.166785 9.472344 46 H 7.318638 4.048890 8.898919 2.148982 6.977293 47 H 10.750909 5.085912 13.248467 3.414307 10.791254 48 H 9.363638 5.911742 11.191068 3.414182 8.700684 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101099 7.537018 8.417768 33 H 5.737482 4.919882 6.828992 6.155772 7.016889 34 H 7.088892 6.485690 8.300297 7.790040 8.618187 35 H 6.265257 4.727624 7.209797 5.916509 7.067707 36 H 7.719039 6.400130 8.782340 7.643958 8.757384 37 H 6.542000 5.591796 7.647011 6.848331 7.788463 38 H 6.968488 5.261068 7.813481 6.331161 7.543006 39 H 8.871368 7.075452 9.757756 8.151947 9.444710 40 H 11.180759 10.266050 12.418313 11.598634 12.618268 41 H 11.281331 9.550881 12.218187 10.634122 11.930877 42 H 9.191326 8.490128 10.293136 9.670311 10.518880 43 H 2.930776 4.329793 4.270005 5.333138 5.316471 44 H 9.628246 8.115812 10.317772 8.917017 9.997319 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977614 2.631076 1.779306 0.000000 35 H 8.313094 3.063898 4.267091 4.763530 0.000000 36 H 10.040750 2.504036 4.731509 4.558130 1.775899 37 H 9.103287 2.482567 4.865170 4.903080 1.774249 38 H 8.706551 4.050764 2.605250 3.473452 3.495096 39 H 10.594613 4.317731 4.553260 4.597396 3.562716 40 H 13.977861 4.505863 6.160837 4.659639 6.480029 41 H 13.078826 5.804857 6.626887 6.134032 5.586650 42 H 11.782948 4.949540 3.596887 2.559688 6.876186 43 H 6.654797 5.163671 4.723457 5.438741 5.937392 44 H 10.961297 7.016727 4.777740 5.204024 7.174054 45 H 4.590679 6.867131 5.949281 7.117157 6.727719 46 H 4.607560 5.584865 4.428551 5.976693 3.873396 47 H 2.679847 8.980370 7.719615 9.141927 8.228031 48 H 2.681615 8.062944 6.639312 8.306937 6.133136 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170382 4.718240 2.451173 0.000000 40 H 4.986712 6.178164 6.089539 4.956700 0.000000 41 H 4.538081 6.305103 4.812202 2.502808 4.302947 42 H 6.468259 7.227325 4.536299 5.386985 4.711026 43 H 6.827229 5.587349 6.720144 8.402111 9.377418 44 H 7.336353 8.394761 3.707971 4.753276 7.210390 45 H 8.027490 6.749896 7.501788 9.376939 11.219763 46 H 5.571669 4.982038 4.346185 6.057589 9.511330 47 H 9.767169 8.559464 8.845165 10.815278 13.320756 48 H 7.890395 7.263340 6.407443 8.122888 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670424 0.000000 44 H 5.916977 4.170809 9.359748 0.000000 45 H 11.718432 9.246720 2.269496 10.116278 0.000000 46 H 8.533404 7.936964 4.799431 7.367424 4.300681 47 H 13.268792 11.107481 4.719935 11.245562 2.456076 48 H 10.577483 10.065046 6.354227 8.869280 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064896795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3141 1670. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000172 -0.000001158 -0.000000624 2 9 0.000000160 -0.000001130 -0.000000134 3 9 -0.000000025 0.000000001 -0.000000127 4 8 -0.000000114 0.000000375 0.000000136 5 7 -0.000000436 -0.000000594 0.000001365 6 7 -0.000000115 -0.000000174 -0.000000192 7 7 0.000000011 0.000000250 0.000000979 8 7 -0.000000118 -0.000000967 0.000001841 9 7 -0.000000336 0.000001466 0.000000133 10 6 0.000000049 -0.000000181 0.000000080 11 6 0.000000141 -0.000000204 -0.000000667 12 6 0.000000055 -0.000000761 0.000000300 13 6 0.000000075 -0.000000025 -0.000000076 14 6 0.000000197 0.000000346 -0.000001106 15 6 0.000000560 -0.000000120 -0.000001027 16 6 0.000000071 -0.000000586 -0.000000129 17 6 -0.000000180 0.000000526 -0.000000017 18 6 -0.000000060 -0.000000103 -0.000000728 19 6 -0.000000141 -0.000000566 -0.000000385 20 6 -0.000000158 0.000000482 0.000000120 21 6 -0.000000265 -0.000000417 0.000001353 22 6 0.000000269 -0.000000952 -0.000000655 23 6 0.000000272 -0.000000005 0.000000070 24 6 0.000000063 0.000000111 -0.000000404 25 6 -0.000000618 -0.000000056 0.000002222 26 6 0.000000313 -0.000000042 -0.000000537 27 6 -0.000000040 0.000000756 -0.000000366 28 6 -0.000000048 0.000000341 -0.000000636 29 6 0.000000183 0.000001034 0.000000114 30 6 -0.000000012 0.000000877 -0.000000196 31 6 -0.000000233 0.000001167 0.000000008 32 1 0.000000253 -0.000000649 -0.000000725 33 1 0.000000026 -0.000000485 0.000000535 34 1 -0.000000034 -0.000001052 0.000000407 35 1 0.000000072 0.000000762 -0.000000879 36 1 0.000000150 0.000000445 -0.000001113 37 1 0.000000267 0.000000226 -0.000001538 38 1 -0.000000172 0.000000637 0.000000646 39 1 -0.000000076 0.000000907 0.000000215 40 1 0.000000232 -0.000000982 -0.000000277 41 1 -0.000000122 0.000000932 0.000000185 42 1 -0.000000104 -0.000001336 0.000001293 43 1 0.000000371 -0.000001181 -0.000000716 44 1 -0.000000457 0.000000208 0.000002275 45 1 0.000000170 -0.000000577 -0.000000560 46 1 -0.000000076 0.000000875 -0.000000140 47 1 0.000000031 0.000000072 -0.000000415 48 1 -0.000000224 0.000001509 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002275 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000083 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 107 DE= 3.77D-11 DEPred=-1.33D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00242 0.00311 0.00485 0.00579 Eigenvalues --- 0.00725 0.00960 0.01217 0.01412 0.01459 Eigenvalues --- 0.01750 0.01807 0.01913 0.02002 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02261 0.02378 Eigenvalues --- 0.02445 0.02592 0.02864 0.03037 0.03809 Eigenvalues --- 0.04744 0.04877 0.05199 0.05528 0.05595 Eigenvalues --- 0.05614 0.05817 0.05921 0.06458 0.07101 Eigenvalues --- 0.07901 0.08141 0.08286 0.09416 0.12305 Eigenvalues --- 0.14018 0.14971 0.15287 0.15953 0.15992 Eigenvalues --- 0.16002 0.16006 0.16008 0.16011 0.16015 Eigenvalues --- 0.16024 0.16089 0.16123 0.16315 0.17337 Eigenvalues --- 0.18194 0.18738 0.19757 0.20602 0.21967 Eigenvalues --- 0.22374 0.22736 0.23021 0.23927 0.24069 Eigenvalues --- 0.24184 0.24467 0.24783 0.24925 0.25022 Eigenvalues --- 0.25217 0.25607 0.25768 0.26194 0.26480 Eigenvalues --- 0.26940 0.27592 0.28281 0.29116 0.30682 Eigenvalues --- 0.31639 0.31984 0.33188 0.34244 0.34436 Eigenvalues --- 0.34539 0.34661 0.34735 0.34852 0.35189 Eigenvalues --- 0.35262 0.35437 0.35494 0.35529 0.35567 Eigenvalues --- 0.35644 0.35716 0.35787 0.36013 0.36136 Eigenvalues --- 0.36219 0.40430 0.40963 0.41751 0.41956 Eigenvalues --- 0.42525 0.42994 0.43872 0.44536 0.45429 Eigenvalues --- 0.45671 0.46178 0.46662 0.46921 0.47120 Eigenvalues --- 0.47268 0.48050 0.49154 0.49423 0.51074 Eigenvalues --- 0.51501 0.53052 0.53621 0.54809 0.59367 Eigenvalues --- 0.62445 0.63763 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-7.39257157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34896 0.65104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 -0.00001 0.00000 -0.00001 0.01122 D103 0.00381 0.00000 -0.00000 0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 -0.00001 0.00000 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 -0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00001 -0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 -0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.880568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798326 2.573594 2 9 0 -3.572328 -1.095909 1.759670 3 9 0 -7.055162 -1.116406 -1.391829 4 8 0 -0.881664 0.251764 -1.296565 5 7 0 -2.100862 2.061814 0.695098 6 7 0 1.546229 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428290 8 7 0 -3.431122 3.812777 0.715478 9 7 0 8.647340 1.037880 -1.643442 10 6 0 -1.568006 -0.225721 -0.156630 11 6 0 -0.895568 -1.586824 0.253542 12 6 0 -1.421189 0.808182 0.996139 13 6 0 -3.056807 -0.467987 -0.479438 14 6 0 -0.814546 -2.554461 -0.941470 15 6 0 0.474557 -1.415536 0.869727 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549153 -0.280410 -1.777047 18 6 0 2.658455 -1.001100 1.070193 19 6 0 -5.327562 -1.112581 0.206105 20 6 0 -4.888649 -0.493081 -2.102010 21 6 0 -3.084926 2.704286 1.356077 22 6 0 2.416299 -1.385632 2.367686 23 6 0 -5.756779 -0.905725 -1.099518 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611852 3.799154 -0.368148 26 6 0 5.139250 -0.614006 1.258920 27 6 0 4.010810 -0.107291 -0.819312 28 6 0 6.345899 -0.201156 0.711873 29 6 0 5.213347 0.307431 -1.376607 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691126 -1.182596 32 1 0 -1.540983 -2.026098 1.019278 33 1 0 -0.359505 1.019334 1.139401 34 1 0 -1.841208 0.425656 1.925553 35 1 0 -0.158879 -2.148442 -1.712441 36 1 0 -1.805015 -2.721180 -1.371820 37 1 0 -0.415316 -3.518362 -0.614479 38 1 0 -1.052802 1.212437 -1.364471 39 1 0 -2.850141 0.033515 -2.542591 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258279 -0.344630 -3.109980 42 1 0 -3.504666 2.338147 2.282328 43 1 0 3.104593 -1.445431 3.197563 44 1 0 -2.617165 4.566072 -1.130051 45 1 0 5.127245 -0.977099 2.280982 46 1 0 3.098141 -0.075177 -1.402106 47 1 0 7.255162 -0.238605 1.301749 48 1 0 5.246839 0.665983 -2.399666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802184 7 N 6.021778 4.783941 6.616475 2.806757 1.362279 8 N 7.242202 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851587 9.567665 11.047219 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867849 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040747 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603760 25 C 7.163261 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597838 7.739323 27 C 4.998042 8.070470 11.126626 4.928792 6.659653 28 C 6.106560 10.013475 13.596017 7.515094 8.744661 29 C 6.318789 9.433646 12.350865 6.095791 7.801761 30 C 6.798241 10.333817 13.540945 7.306321 8.779781 31 C 8.226543 11.725274 14.803641 8.529974 10.010763 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351904 3.896308 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489967 3.113943 5.218880 37 H 3.806421 4.633744 7.103606 3.859608 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498988 42 H 5.943787 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242428 6.757208 44 H 8.098458 6.428129 7.214908 4.653272 3.141503 45 H 4.459626 8.715988 12.724778 7.100418 7.999722 46 H 4.926663 7.452105 10.206558 3.994606 5.999552 47 H 6.805867 10.871025 14.588052 8.555679 9.653763 48 H 7.141062 9.908685 12.471241 6.240749 8.094109 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642113 12.615617 0.000000 10 C 3.241513 3.009684 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542539 14 C 3.050991 5.430213 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953577 2.585484 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259845 3.879737 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051682 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700523 8.589653 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662779 4.163409 26 C 3.756077 7.885376 9.661418 4.843463 6.865990 27 C 2.839148 6.478332 8.550138 4.846444 5.619284 28 C 4.892882 8.727884 10.568908 3.518430 7.961457 29 C 4.227274 7.475767 9.559870 3.520946 6.910814 30 C 5.089623 8.551516 10.529230 2.596307 7.988907 31 C 6.487794 9.674366 11.654765 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937437 2.743818 4.173472 9.426973 2.165717 34 H 4.051306 3.318353 3.932517 11.096044 2.198730 35 H 2.827603 5.330975 7.220699 9.365197 2.846585 36 H 4.087762 5.565717 7.049371 11.111078 2.785710 37 H 3.283500 6.432212 8.038001 10.195579 3.518495 38 H 3.791742 1.953776 4.091988 9.705722 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403144 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399815 8.747860 7.766866 5.879752 44 H 7.109312 2.106054 2.153127 11.815277 5.000956 45 H 4.119029 8.312125 9.931735 5.643786 7.164699 46 H 2.457036 5.730406 7.888702 5.664870 4.831853 47 H 5.859346 9.680003 11.443516 3.498818 8.942893 48 H 4.855041 7.596768 9.742352 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828570 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379651 6.637376 4.749029 27 C 5.235702 5.800049 7.084971 5.411804 4.131518 28 C 7.387083 7.837553 9.481630 7.716448 5.997691 29 C 6.600336 7.063834 8.354737 6.686948 5.520033 30 C 7.569652 7.996580 9.478825 7.745896 6.328445 31 C 8.946677 9.316509 10.778631 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094932 7.347584 7.024065 45 H 6.384086 6.907970 8.652041 6.940976 4.881739 46 H 4.579952 5.191941 6.236104 4.654907 3.720346 47 H 8.327715 8.744612 10.467184 8.689960 6.895536 48 H 7.060015 7.484271 8.597889 7.016978 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043306 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272372 5.641807 5.158814 26 C 9.162222 9.209599 2.517896 10.531435 10.576824 27 C 8.138295 7.622352 2.489575 9.448135 8.999694 28 C 10.356829 10.203581 3.790191 11.719906 11.585259 29 C 9.459655 8.791320 3.771811 10.753240 10.159594 30 C 10.498890 10.024470 4.287608 11.829375 11.404248 31 C 11.845390 11.243216 5.719866 13.162128 12.614282 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180591 5.133443 35 H 4.585686 3.871391 4.122720 5.609733 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113643 4.420540 5.399415 43 H 7.614368 8.389061 2.218597 8.953259 9.637653 44 H 5.848151 4.977509 7.979137 6.432625 5.630219 45 H 9.289897 9.603794 2.749820 10.659571 10.943629 46 H 7.373691 6.661022 2.676362 8.640313 8.028282 47 H 11.289504 11.234498 4.665269 12.660537 12.614375 48 H 9.794310 8.868640 4.638838 11.035002 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934607 0.000000 26 C 8.868910 3.039610 11.152164 1.406588 9.066582 27 C 7.936419 3.785971 9.804172 1.406209 7.702176 28 C 9.889240 4.425659 12.257748 2.431607 9.869662 29 C 9.059461 4.970883 11.040480 2.431449 8.628028 30 C 9.982938 5.237013 12.215371 2.813405 9.676537 31 C 11.200033 6.645679 13.488120 4.245679 10.739936 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211532 3.872677 6.152168 4.639150 3.882418 34 H 2.657685 4.647861 5.123995 6.047183 4.151559 35 H 6.444108 4.884758 5.766845 4.929725 6.572526 36 H 6.206068 5.795437 4.357346 6.425141 6.646285 37 H 7.052039 4.632482 5.965934 5.385468 7.644049 38 H 3.708980 5.719582 5.165676 5.633062 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354884 40 H 5.081561 8.537162 2.164755 10.008283 6.384890 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995116 5.199193 8.199051 3.155421 43 H 7.676025 1.079824 9.863068 2.953294 8.538015 44 H 3.141000 8.543576 6.308618 8.499100 1.081058 45 H 9.046978 2.742926 11.397143 2.166785 9.472281 46 H 7.318696 4.048893 8.898931 2.148982 6.977359 47 H 10.750860 5.085911 13.248462 3.414307 10.791201 48 H 9.363685 5.911745 11.191079 3.414182 8.700738 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417768 33 H 5.737454 4.919907 6.828969 6.155793 7.016888 34 H 7.088870 6.485709 8.300279 7.790057 8.618187 35 H 6.265273 4.727608 7.209811 5.916495 7.067707 36 H 7.719054 6.400117 8.782352 7.643947 8.757385 37 H 6.542026 5.591775 7.647032 6.848312 7.788464 38 H 6.968470 5.261087 7.813465 6.331177 7.543005 39 H 8.871366 7.075462 9.757754 8.151956 9.444714 40 H 11.180753 10.266056 12.418307 11.598640 12.618269 41 H 11.281332 9.550890 12.218188 10.634130 11.930882 42 H 9.191292 8.490154 10.293106 9.670335 10.518878 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628206 8.115844 10.317735 8.917047 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903081 1.774250 38 H 8.706550 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562720 40 H 13.977862 4.505864 6.160836 4.659637 6.480032 41 H 13.078831 5.804860 6.626886 6.134029 5.586657 42 H 11.782946 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723459 5.438743 5.937392 44 H 10.961293 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867136 5.949233 7.117119 6.727747 46 H 4.607560 5.584860 4.428603 5.976731 3.873360 47 H 2.679847 8.980373 7.719580 9.141899 8.228051 48 H 2.681615 8.062940 6.639348 8.306966 6.133111 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386982 4.711028 43 H 6.827228 5.587349 6.720145 8.402113 9.377415 44 H 7.336353 8.394761 3.707971 4.753274 7.210395 45 H 8.027516 6.749940 7.501758 9.376934 11.219753 46 H 5.571642 4.981993 4.346227 6.057605 9.511342 47 H 9.767188 8.559496 8.845141 10.815274 13.320747 48 H 7.890373 7.263307 6.407473 8.122901 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359750 0.000000 45 H 11.718430 9.246662 2.269488 10.116213 0.000000 46 H 8.533417 7.937018 4.799436 7.367491 4.300682 47 H 13.268791 11.107434 4.719933 11.245506 2.456075 48 H 10.577494 10.065090 6.354232 8.869338 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062663618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 4.63D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001044 -0.000000920 2 9 0.000000167 -0.000001104 -0.000000333 3 9 -0.000000030 -0.000000014 -0.000000113 4 8 -0.000000114 0.000000558 0.000000211 5 7 -0.000000133 -0.000000426 0.000000982 6 7 0.000000127 0.000000039 -0.000000591 7 7 -0.000000364 -0.000000044 0.000001560 8 7 -0.000000453 -0.000000489 0.000001982 9 7 -0.000000087 0.000001545 0.000000026 10 6 -0.000000053 -0.000000054 0.000000078 11 6 0.000000164 -0.000000195 -0.000000639 12 6 -0.000000068 -0.000000520 0.000000493 13 6 -0.000000040 -0.000000077 -0.000000043 14 6 0.000000155 0.000000358 -0.000001061 15 6 -0.000000062 -0.000000437 -0.000000480 16 6 0.000000192 -0.000000562 -0.000000147 17 6 -0.000000010 0.000000481 0.000000176 18 6 0.000000329 -0.000000262 -0.000000355 19 6 0.000000120 -0.000000577 -0.000000149 20 6 -0.000000041 0.000000524 0.000000036 21 6 -0.000000028 -0.000001108 0.000001433 22 6 0.000000203 -0.000000851 -0.000000749 23 6 0.000000010 -0.000000022 -0.000000068 24 6 0.000000059 0.000000128 -0.000000449 25 6 -0.000000215 -0.000000144 0.000001758 26 6 0.000000065 -0.000000122 -0.000000510 27 6 -0.000000022 0.000000718 -0.000000161 28 6 0.000000043 0.000000231 -0.000000356 29 6 -0.000000131 0.000001088 -0.000000090 30 6 -0.000000005 0.000000868 -0.000000195 31 6 -0.000000275 0.000001164 0.000000030 32 1 0.000000249 -0.000000599 -0.000000814 33 1 -0.000000082 -0.000000557 0.000000518 34 1 0.000000073 -0.000001023 0.000000303 35 1 0.000000102 0.000000754 -0.000000932 36 1 0.000000176 0.000000458 -0.000001093 37 1 0.000000280 0.000000233 -0.000001531 38 1 -0.000000166 0.000000491 0.000000620 39 1 -0.000000161 0.000000884 0.000000210 40 1 0.000000160 -0.000000987 -0.000000295 41 1 -0.000000145 0.000000932 0.000000146 42 1 -0.000000124 -0.000001335 0.000001299 43 1 0.000000256 -0.000001161 -0.000000817 44 1 -0.000000495 0.000000316 0.000002225 45 1 0.000000203 -0.000000587 -0.000000678 46 1 -0.000000076 0.000000925 -0.000000160 47 1 0.000000081 0.000000043 -0.000000440 48 1 -0.000000194 0.000001562 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000036 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 108 DE= -6.23D-11 DEPred=-2.88D-11 R= 2.16D+00 Trust test= 2.16D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.00243 0.00311 0.00474 0.00615 Eigenvalues --- 0.00714 0.00962 0.01223 0.01416 0.01458 Eigenvalues --- 0.01750 0.01830 0.01917 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02383 Eigenvalues --- 0.02445 0.02590 0.02863 0.03053 0.03809 Eigenvalues --- 0.04739 0.04892 0.05193 0.05528 0.05599 Eigenvalues --- 0.05610 0.05830 0.05983 0.06446 0.07144 Eigenvalues --- 0.07946 0.08128 0.08269 0.09429 0.12331 Eigenvalues --- 0.14269 0.15189 0.15256 0.15973 0.15999 Eigenvalues --- 0.16002 0.16006 0.16011 0.16012 0.16017 Eigenvalues --- 0.16019 0.16095 0.16125 0.16345 0.17329 Eigenvalues --- 0.18154 0.18791 0.20107 0.20834 0.21976 Eigenvalues --- 0.22390 0.22754 0.23038 0.23981 0.24073 Eigenvalues --- 0.24180 0.24468 0.24839 0.24965 0.25041 Eigenvalues --- 0.25214 0.25613 0.25770 0.26167 0.26463 Eigenvalues --- 0.26938 0.27615 0.28321 0.29192 0.30707 Eigenvalues --- 0.31783 0.31989 0.33157 0.34237 0.34438 Eigenvalues --- 0.34536 0.34665 0.34744 0.34866 0.35202 Eigenvalues --- 0.35287 0.35438 0.35501 0.35535 0.35577 Eigenvalues --- 0.35646 0.35709 0.35787 0.36017 0.36149 Eigenvalues --- 0.36224 0.40558 0.40965 0.41799 0.41998 Eigenvalues --- 0.42461 0.42984 0.43938 0.44664 0.45493 Eigenvalues --- 0.45672 0.46170 0.46663 0.46934 0.47139 Eigenvalues --- 0.47324 0.48067 0.49145 0.49700 0.50931 Eigenvalues --- 0.51476 0.53047 0.53648 0.54818 0.59466 Eigenvalues --- 0.62268 0.63782 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.29590360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72148 0.27852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 -0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04246 0.00000 -0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 -0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 -0.00000 0.00000 0.00000 1.90581 A5 2.27700 0.00000 -0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 -0.00000 0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 0.00000 1.93145 A12 1.91947 0.00000 -0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 -0.00000 0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 -0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 0.00000 1.87390 A24 1.89394 0.00000 -0.00000 0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 -0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 -0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 0.00000 2.07496 A47 2.21019 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 0.00000 2.11223 A50 2.12400 0.00000 -0.00000 0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 -0.00000 0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.666203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798322 2.573596 2 9 0 -3.572328 -1.095906 1.759671 3 9 0 -7.055161 -1.116409 -1.391829 4 8 0 -0.881664 0.251764 -1.296565 5 7 0 -2.100862 2.061815 0.695095 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783323 2.763934 -0.428293 8 7 0 -3.431123 3.812778 0.715473 9 7 0 8.647340 1.037880 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253543 12 6 0 -1.421190 0.808184 0.996138 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814545 -2.554462 -0.941467 15 6 0 0.474557 -1.415534 0.869729 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280413 -1.777047 18 6 0 2.658455 -1.001099 1.070194 19 6 0 -5.327561 -1.112581 0.206106 20 6 0 -4.888648 -0.493084 -2.102010 21 6 0 -3.084927 2.704287 1.356074 22 6 0 2.416299 -1.385628 2.367688 23 6 0 -5.756779 -0.905727 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611853 3.799153 -0.368153 26 6 0 5.139253 -0.614021 1.258915 27 6 0 4.010807 -0.107277 -0.819307 28 6 0 6.345902 -0.201170 0.711869 29 6 0 5.213345 0.307445 -1.376602 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691126 -1.182595 32 1 0 -1.540983 -2.026097 1.019280 33 1 0 -0.359506 1.019336 1.139400 34 1 0 -1.841208 0.425659 1.925553 35 1 0 -0.158878 -2.148443 -1.712439 36 1 0 -1.805015 -2.721181 -1.371817 37 1 0 -0.415315 -3.518361 -0.614475 38 1 0 -1.052802 1.212436 -1.364473 39 1 0 -2.850141 0.033512 -2.542591 40 1 0 -6.007877 -1.435808 0.984260 41 1 0 -5.258279 -0.344635 -3.109980 42 1 0 -3.504667 2.338150 2.282325 43 1 0 3.104593 -1.445424 3.197565 44 1 0 -2.617166 4.566070 -1.130057 45 1 0 5.127250 -0.977127 2.280973 46 1 0 3.098137 -0.075153 -1.402097 47 1 0 7.255167 -0.238631 1.301741 48 1 0 5.246834 0.666008 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802185 7 N 6.021777 4.783941 6.616475 2.806757 1.362279 8 N 7.242201 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851587 9.567665 11.047219 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554216 6.269531 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645589 11.182516 5.224101 6.603761 25 C 7.163261 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597840 7.739332 27 C 4.998042 8.070468 11.126625 4.928789 6.659646 28 C 6.106560 10.013477 13.596018 7.515096 8.744668 29 C 6.318789 9.433644 12.350864 6.095788 7.801754 30 C 6.798241 10.333817 13.540945 7.306321 8.779782 31 C 8.226542 11.725274 14.803641 8.529974 10.010763 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946027 5.489967 3.113943 5.218880 37 H 3.806421 4.633744 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943787 3.474261 6.167609 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242427 6.757207 44 H 8.098457 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715992 12.724780 7.100423 7.999737 46 H 4.926663 7.452101 10.206556 3.994599 5.999536 47 H 6.805867 10.871029 14.588054 8.555682 9.653774 48 H 7.141062 9.908681 12.471239 6.240745 8.094097 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642113 12.615618 0.000000 10 C 3.241513 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739071 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259845 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051683 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450257 5.564814 14.544831 4.347098 24 C 2.462242 6.700524 8.589655 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662780 4.163408 26 C 3.756076 7.885385 9.661429 4.843462 6.865993 27 C 2.839149 6.478324 8.550129 4.846444 5.619282 28 C 4.892882 8.727893 10.568917 3.518430 7.961459 29 C 4.227274 7.475760 9.559862 3.520946 6.910812 30 C 5.089623 8.551517 10.529231 2.596307 7.988908 31 C 6.487794 9.674367 11.654765 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937438 2.743818 4.173472 9.426973 2.165717 34 H 4.051307 3.318353 3.932517 11.096044 2.198730 35 H 2.827602 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565716 7.049371 11.111077 2.785710 37 H 3.283499 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091988 9.705723 1.947463 39 H 5.313819 3.614354 5.023482 11.576239 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618099 5.378658 5.937733 14.050919 4.728058 42 H 6.403145 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399815 8.747860 7.766865 5.879751 44 H 7.109313 2.106054 2.153127 11.815278 5.000955 45 H 4.119028 8.312140 9.931753 5.643786 7.164703 46 H 2.457038 5.730388 7.888684 5.664870 4.831847 47 H 5.859345 9.680016 11.443532 3.498817 8.942896 48 H 4.855041 7.596754 9.742337 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717970 8.379653 6.637372 4.749029 27 C 5.235703 5.800043 7.084969 5.411808 4.131518 28 C 7.387083 7.837559 9.481631 7.716444 5.997691 29 C 6.600336 7.063829 8.354735 6.686951 5.520033 30 C 7.569652 7.996581 9.478825 7.745895 6.328445 31 C 8.946677 9.316509 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514321 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907981 8.652044 6.940968 4.881738 46 H 4.579953 5.191929 6.236100 4.654915 3.720347 47 H 8.327714 8.744620 10.467187 8.689955 6.895535 48 H 7.060016 7.484262 8.597885 7.016984 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272373 5.641807 5.158813 26 C 9.162224 9.209600 2.517896 10.531437 10.576825 27 C 8.138293 7.622350 2.489575 9.448134 8.999693 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459653 8.791319 3.771811 10.753239 10.159593 30 C 10.498890 10.024470 4.287608 11.829374 11.404248 31 C 11.845390 11.243216 5.719866 13.162127 12.614282 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797317 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396506 3.027140 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315412 5.530940 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848150 4.977508 7.979139 6.432624 5.630219 45 H 9.289901 9.603796 2.749820 10.659573 10.943631 46 H 7.373687 6.661019 2.676362 8.640310 8.028280 47 H 11.289507 11.234500 4.665268 12.660539 12.614377 48 H 9.794307 8.868637 4.638838 11.035000 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934608 0.000000 26 C 8.868920 3.039610 11.152165 1.406588 9.066592 27 C 7.936411 3.785971 9.804171 1.406209 7.702167 28 C 9.889248 4.425659 12.257749 2.431607 9.869672 29 C 9.059453 4.970882 11.040479 2.431449 8.628020 30 C 9.982938 5.237013 12.215371 2.813405 9.676538 31 C 11.200034 6.645679 13.488120 4.245679 10.739937 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872678 6.152168 4.639152 3.882418 34 H 2.657685 4.647861 5.123996 6.047184 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572525 36 H 6.206068 5.795437 4.357345 6.425140 6.646284 37 H 7.052039 4.632482 5.965933 5.385466 7.644048 38 H 3.708980 5.719582 5.165676 5.633063 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354884 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995116 5.199193 8.199052 3.155421 43 H 7.676025 1.079824 9.863067 2.953293 8.538015 44 H 3.141000 8.543577 6.308618 8.499101 1.081058 45 H 9.046994 2.742927 11.397144 2.166785 9.472299 46 H 7.318680 4.048892 8.898929 2.148982 6.977340 47 H 10.750873 5.085911 13.248464 3.414307 10.791216 48 H 9.363672 5.911744 11.191077 3.414182 8.700723 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737463 4.919901 6.828976 6.155787 7.016888 34 H 7.088877 6.485704 8.300285 7.790053 8.618187 35 H 6.265269 4.727612 7.209807 5.916498 7.067707 36 H 7.719049 6.400121 8.782349 7.643950 8.757385 37 H 6.542019 5.591780 7.647026 6.848317 7.788464 38 H 6.968475 5.261082 7.813469 6.331173 7.543005 39 H 8.871367 7.075460 9.757756 8.151955 9.444714 40 H 11.180754 10.266055 12.418309 11.598639 12.618269 41 H 11.281333 9.550889 12.218188 10.634129 11.930882 42 H 9.191302 8.490147 10.293114 9.670328 10.518878 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628217 8.115834 10.317745 8.917038 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562720 40 H 13.977862 4.505864 6.160836 4.659637 6.480032 41 H 13.078831 5.804859 6.626886 6.134029 5.586656 42 H 11.782947 4.949545 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723459 5.438742 5.937392 44 H 10.961294 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867135 5.949247 7.117130 6.727740 46 H 4.607560 5.584862 4.428589 5.976721 3.873369 47 H 2.679847 8.980372 7.719590 9.141907 8.228045 48 H 2.681615 8.062941 6.639338 8.306958 6.133117 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711029 43 H 6.827229 5.587349 6.720145 8.402113 9.377415 44 H 7.336352 8.394760 3.707971 4.753273 7.210395 45 H 8.027509 6.749928 7.501767 9.376936 11.219755 46 H 5.571649 4.982005 4.346216 6.057602 9.511339 47 H 9.767183 8.559487 8.845148 10.815276 13.320749 48 H 7.890379 7.263316 6.407465 8.122899 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359749 0.000000 45 H 11.718431 9.246678 2.269490 10.116231 0.000000 46 H 8.533414 7.937003 4.799435 7.367472 4.300682 47 H 13.268792 11.107447 4.719933 11.245522 2.456075 48 H 10.577493 10.065078 6.354230 8.869321 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063129133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3408 684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3516 3052. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000267 -0.000001105 -0.000000775 2 9 0.000000181 -0.000001119 -0.000000262 3 9 0.000000021 -0.000000004 -0.000000102 4 8 -0.000000090 0.000000498 0.000000205 5 7 -0.000000174 -0.000000502 0.000001102 6 7 0.000000071 0.000000010 -0.000000484 7 7 -0.000000265 0.000000047 0.000001356 8 7 -0.000000303 -0.000000657 0.000001949 9 7 -0.000000250 0.000001490 0.000000099 10 6 0.000000001 -0.000000068 0.000000016 11 6 0.000000153 -0.000000210 -0.000000634 12 6 -0.000000022 -0.000000587 0.000000463 13 6 0.000000014 -0.000000057 -0.000000012 14 6 0.000000174 0.000000354 -0.000001075 15 6 0.000000237 -0.000000323 -0.000000656 16 6 0.000000090 -0.000000573 -0.000000154 17 6 -0.000000081 0.000000483 0.000000091 18 6 0.000000080 -0.000000238 -0.000000595 19 6 0.000000093 -0.000000572 -0.000000199 20 6 -0.000000077 0.000000509 0.000000074 21 6 -0.000000193 -0.000000870 0.000001418 22 6 0.000000235 -0.000000867 -0.000000692 23 6 0.000000028 -0.000000019 -0.000000066 24 6 0.000000066 0.000000115 -0.000000406 25 6 -0.000000369 -0.000000068 0.000001901 26 6 0.000000119 -0.000000113 -0.000000484 27 6 -0.000000071 0.000000725 -0.000000228 28 6 0.000000030 0.000000224 -0.000000322 29 6 -0.000000148 0.000001082 -0.000000109 30 6 -0.000000095 0.000000833 -0.000000145 31 6 0.000000049 0.000001275 -0.000000118 32 1 0.000000222 -0.000000607 -0.000000788 33 1 -0.000000035 -0.000000550 0.000000523 34 1 0.000000049 -0.000001040 0.000000334 35 1 0.000000093 0.000000755 -0.000000914 36 1 0.000000164 0.000000455 -0.000001096 37 1 0.000000274 0.000000237 -0.000001526 38 1 -0.000000192 0.000000519 0.000000655 39 1 -0.000000138 0.000000893 0.000000204 40 1 0.000000173 -0.000000984 -0.000000299 41 1 -0.000000136 0.000000933 0.000000157 42 1 -0.000000098 -0.000001346 0.000001275 43 1 0.000000298 -0.000001173 -0.000000754 44 1 -0.000000473 0.000000272 0.000002242 45 1 0.000000192 -0.000000572 -0.000000654 46 1 -0.000000071 0.000000900 -0.000000147 47 1 0.000000093 0.000000064 -0.000000430 48 1 -0.000000186 0.000001551 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000015 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 109 DE= 4.09D-11 DEPred=-3.67D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00242 0.00308 0.00482 0.00601 Eigenvalues --- 0.00721 0.00958 0.01220 0.01414 0.01457 Eigenvalues --- 0.01750 0.01816 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02090 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02200 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02380 Eigenvalues --- 0.02445 0.02590 0.02860 0.03043 0.03809 Eigenvalues --- 0.04741 0.04883 0.05195 0.05527 0.05597 Eigenvalues --- 0.05612 0.05824 0.05958 0.06444 0.07204 Eigenvalues --- 0.07932 0.08175 0.08271 0.09420 0.12327 Eigenvalues --- 0.14046 0.15135 0.15270 0.15966 0.15995 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16016 Eigenvalues --- 0.16020 0.16089 0.16124 0.16329 0.17328 Eigenvalues --- 0.18163 0.18742 0.19978 0.20683 0.21964 Eigenvalues --- 0.22371 0.22735 0.23032 0.23936 0.24074 Eigenvalues --- 0.24167 0.24461 0.24814 0.24946 0.25029 Eigenvalues --- 0.25216 0.25612 0.25777 0.26194 0.26465 Eigenvalues --- 0.26916 0.27591 0.28298 0.29161 0.30677 Eigenvalues --- 0.31623 0.31991 0.33063 0.34231 0.34438 Eigenvalues --- 0.34536 0.34661 0.34736 0.34858 0.35190 Eigenvalues --- 0.35274 0.35438 0.35502 0.35533 0.35566 Eigenvalues --- 0.35646 0.35712 0.35783 0.36011 0.36133 Eigenvalues --- 0.36196 0.40512 0.40976 0.41830 0.41964 Eigenvalues --- 0.42382 0.42987 0.43851 0.44523 0.45459 Eigenvalues --- 0.45681 0.46168 0.46636 0.46916 0.47133 Eigenvalues --- 0.47285 0.47957 0.49143 0.49499 0.50926 Eigenvalues --- 0.51454 0.52939 0.53629 0.54774 0.59400 Eigenvalues --- 0.62408 0.63811 1.25585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.35357040D-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= 1.02588416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27700 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.501350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798327 2.573592 2 9 0 -3.572327 -1.095911 1.759669 3 9 0 -7.055162 -1.116404 -1.391830 4 8 0 -0.881664 0.251766 -1.296565 5 7 0 -2.100862 2.061813 0.695100 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783322 2.763935 -0.428286 8 7 0 -3.431123 3.812776 0.715482 9 7 0 8.647342 1.037877 -1.643442 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253540 12 6 0 -1.421190 0.808181 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554460 -0.941473 15 6 0 0.474557 -1.415536 0.869725 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549153 -0.280408 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327562 -1.112581 0.206104 20 6 0 -4.888649 -0.493078 -2.102010 21 6 0 -3.084927 2.704284 1.356080 22 6 0 2.416299 -1.385633 2.367685 23 6 0 -5.756779 -0.905724 -1.099518 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799154 -0.368144 26 6 0 5.139248 -0.613995 1.258923 27 6 0 4.010812 -0.107302 -0.819317 28 6 0 6.345898 -0.201146 0.711877 29 6 0 5.213350 0.307419 -1.376612 30 6 0 6.392705 0.264631 -0.614116 31 6 0 7.636226 0.691124 -1.182596 32 1 0 -1.540983 -2.026099 1.019276 33 1 0 -0.359505 1.019333 1.139402 34 1 0 -1.841208 0.425654 1.925554 35 1 0 -0.158879 -2.148439 -1.712444 36 1 0 -1.805015 -2.721178 -1.371823 37 1 0 -0.415315 -3.518360 -0.614483 38 1 0 -1.052802 1.212438 -1.364470 39 1 0 -2.850142 0.033519 -2.542590 40 1 0 -6.007877 -1.435810 0.984258 41 1 0 -5.258280 -0.344626 -3.109979 42 1 0 -3.504667 2.338145 2.282331 43 1 0 3.104592 -1.445433 3.197562 44 1 0 -2.617166 4.566073 -1.130046 45 1 0 5.127241 -0.977078 2.280990 46 1 0 3.098145 -0.075197 -1.402113 47 1 0 7.255159 -0.238586 1.301756 48 1 0 5.246843 0.665962 -2.399674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802184 7 N 6.021777 4.783942 6.616475 2.806757 1.362279 8 N 7.242201 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862913 15.851588 9.567667 11.047222 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743290 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672145 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194648 5.923442 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603760 25 C 7.163261 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739252 12.489297 6.597836 7.739318 27 C 4.998042 8.070472 11.126628 4.928795 6.659661 28 C 6.106560 10.013474 13.596017 7.515093 8.744657 29 C 6.318789 9.433648 12.350866 6.095794 7.801769 30 C 6.798241 10.333818 13.540946 7.306322 8.779783 31 C 8.226543 11.725275 14.803642 8.529975 10.010765 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351903 3.896308 7.469961 2.606864 2.077617 34 H 3.478419 2.310726 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489968 3.113943 5.218880 37 H 3.806421 4.633744 7.103607 3.859608 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498988 42 H 5.943786 3.474261 6.167607 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242428 6.757208 44 H 8.098457 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715985 12.724778 7.100416 7.999712 46 H 4.926664 7.452109 10.206560 3.994613 5.999566 47 H 6.805867 10.871023 14.588051 8.555677 9.653755 48 H 7.141063 9.908688 12.471243 6.240754 8.094121 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474147 4.460143 11.857893 1.542538 14 C 3.050990 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953578 2.585484 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259846 3.879737 20 C 6.870976 4.801306 5.348180 13.630009 3.857804 21 C 6.051682 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427015 5.450258 5.564813 14.544832 4.347098 24 C 2.462242 6.700523 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662783 4.163408 26 C 3.756077 7.885370 9.661412 4.843463 6.865989 27 C 2.839148 6.478341 8.550147 4.846444 5.619287 28 C 4.892883 8.727880 10.568903 3.518430 7.961456 29 C 4.227274 7.475775 9.559880 3.520947 6.910817 30 C 5.089623 8.551518 10.529233 2.596307 7.988908 31 C 6.487794 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051306 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565717 7.049371 11.111077 2.785710 37 H 3.283500 6.432212 8.038001 10.195578 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600916 6.122091 5.853166 15.093024 4.741138 41 H 7.618100 5.378658 5.937731 14.050920 4.728058 42 H 6.403145 3.239100 2.152896 12.836421 4.033930 43 H 3.363211 7.399815 8.747860 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815281 5.000955 45 H 4.119030 8.312114 9.931722 5.643786 7.164696 46 H 2.457035 5.730422 7.888719 5.664870 4.831858 47 H 5.859346 9.679996 11.443507 3.498818 8.942891 48 H 4.855040 7.596781 9.742368 3.503369 7.229697 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717959 8.379649 6.637379 4.749029 27 C 5.235702 5.800055 7.084973 5.411800 4.131518 28 C 7.387083 7.837550 9.481629 7.716450 5.997691 29 C 6.600336 7.063840 8.354739 6.686944 5.520033 30 C 7.569652 7.996581 9.478825 7.745895 6.328445 31 C 8.946677 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650709 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514322 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384088 6.907962 8.652039 6.940982 4.881740 46 H 4.579951 5.191952 6.236108 4.654899 3.720346 47 H 8.327716 8.744606 10.467182 8.689964 6.895536 48 H 7.060014 7.484279 8.597892 7.016972 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840909 4.573873 5.043305 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272372 5.641807 5.158813 26 C 9.162220 9.209598 2.517896 10.531434 10.576824 27 C 8.138297 7.622354 2.489575 9.448137 8.999696 28 C 10.356828 10.203580 3.790191 11.719905 11.585259 29 C 9.459657 8.791322 3.771811 10.753242 10.159596 30 C 10.498890 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243218 5.719867 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632495 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181600 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830874 7.113642 4.420540 5.399414 43 H 7.614368 8.389061 2.218597 8.953258 9.637653 44 H 5.848151 4.977508 7.979137 6.432624 5.630218 45 H 9.289895 9.603792 2.749821 10.659569 10.943628 46 H 7.373695 6.661026 2.676362 8.640316 8.028285 47 H 11.289502 11.234497 4.665269 12.660536 12.614375 48 H 9.794313 8.868643 4.638838 11.035005 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934607 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066576 27 C 7.936428 3.785972 9.804174 1.406209 7.702185 28 C 9.889235 4.425659 12.257748 2.431607 9.869658 29 C 9.059469 4.970883 11.040482 2.431449 8.628037 30 C 9.982940 5.237014 12.215372 2.813406 9.676539 31 C 11.200036 6.645679 13.488121 4.245679 10.739940 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211532 3.872677 6.152168 4.639151 3.882418 34 H 2.657685 4.647860 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572526 36 H 6.206068 5.795437 4.357347 6.425141 6.646285 37 H 7.052039 4.632482 5.965934 5.385467 7.644049 38 H 3.708980 5.719582 5.165676 5.633062 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081561 8.537161 2.164755 10.008283 6.384890 41 H 5.827950 9.486183 2.145993 9.897101 5.629578 42 H 1.080824 6.995115 5.199192 8.199051 3.155421 43 H 7.676025 1.079824 9.863067 2.953294 8.538015 44 H 3.141000 8.543576 6.308618 8.499100 1.081058 45 H 9.046966 2.742926 11.397141 2.166785 9.472269 46 H 7.318711 4.048893 8.898934 2.148982 6.977375 47 H 10.750851 5.085911 13.248461 3.414307 10.791192 48 H 9.363698 5.911745 11.191082 3.414182 8.700754 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919914 6.828966 6.155799 7.016889 34 H 7.088866 6.485715 8.300276 7.790062 8.618188 35 H 6.265276 4.727604 7.209813 5.916491 7.067707 36 H 7.719056 6.400114 8.782354 7.643943 8.757384 37 H 6.542030 5.591769 7.647035 6.848306 7.788463 38 H 6.968467 5.261093 7.813462 6.331183 7.543006 39 H 8.871365 7.075464 9.757754 8.151959 9.444715 40 H 11.180752 10.266058 12.418306 11.598642 12.618269 41 H 11.281332 9.550891 12.218188 10.634132 11.930883 42 H 9.191287 8.490162 10.293102 9.670343 10.518880 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628199 8.115854 10.317730 8.917057 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597393 3.562721 40 H 13.977862 4.505864 6.160836 4.659637 6.480033 41 H 13.078832 5.804860 6.626886 6.134028 5.586657 42 H 11.782949 4.949544 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438742 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949224 7.117112 6.727753 46 H 4.607560 5.584859 4.428616 5.976741 3.873351 47 H 2.679847 8.980373 7.719574 9.141894 8.228055 48 H 2.681615 8.062939 6.639358 8.306974 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386981 4.711028 43 H 6.827228 5.587349 6.720145 8.402113 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027521 6.749949 7.501753 9.376933 11.219751 46 H 5.571635 4.981982 4.346238 6.057609 9.511345 47 H 9.767192 8.559501 8.845137 10.815273 13.320746 48 H 7.890367 7.263298 6.407481 8.122904 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916974 4.170808 9.359750 0.000000 45 H 11.718430 9.246650 2.269487 10.116201 0.000000 46 H 8.533419 7.937032 4.799437 7.367509 4.300682 47 H 13.268790 11.107426 4.719932 11.245497 2.456074 48 H 10.577497 10.065103 6.354233 8.869355 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062279873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2410 727. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000329 -0.000001079 -0.000000848 2 9 0.000000185 -0.000001114 -0.000000289 3 9 0.000000007 -0.000000008 -0.000000103 4 8 -0.000000098 0.000000541 0.000000221 5 7 -0.000000118 -0.000000455 0.000001028 6 7 0.000000117 0.000000037 -0.000000548 7 7 -0.000000358 -0.000000032 0.000001468 8 7 -0.000000377 -0.000000568 0.000001970 9 7 -0.000000190 0.000001508 0.000000076 10 6 -0.000000034 -0.000000052 0.000000027 11 6 0.000000160 -0.000000211 -0.000000654 12 6 -0.000000060 -0.000000534 0.000000495 13 6 -0.000000009 -0.000000068 -0.000000002 14 6 0.000000159 0.000000367 -0.000001059 15 6 0.000000059 -0.000000391 -0.000000556 16 6 0.000000138 -0.000000565 -0.000000175 17 6 -0.000000047 0.000000478 0.000000130 18 6 0.000000227 -0.000000279 -0.000000461 19 6 0.000000111 -0.000000575 -0.000000173 20 6 -0.000000052 0.000000516 0.000000056 21 6 -0.000000126 -0.000001010 0.000001432 22 6 0.000000223 -0.000000832 -0.000000724 23 6 -0.000000002 -0.000000024 -0.000000071 24 6 0.000000082 0.000000120 -0.000000420 25 6 -0.000000262 -0.000000085 0.000001811 26 6 0.000000040 -0.000000125 -0.000000508 27 6 -0.000000054 0.000000709 -0.000000144 28 6 0.000000034 0.000000201 -0.000000280 29 6 -0.000000201 0.000001096 -0.000000139 30 6 -0.000000099 0.000000830 -0.000000140 31 6 0.000000012 0.000001267 -0.000000107 32 1 0.000000222 -0.000000605 -0.000000800 33 1 -0.000000050 -0.000000555 0.000000520 34 1 0.000000065 -0.000001036 0.000000323 35 1 0.000000100 0.000000755 -0.000000924 36 1 0.000000167 0.000000458 -0.000001093 37 1 0.000000279 0.000000237 -0.000001526 38 1 -0.000000178 0.000000498 0.000000635 39 1 -0.000000154 0.000000886 0.000000204 40 1 0.000000164 -0.000000985 -0.000000298 41 1 -0.000000139 0.000000932 0.000000152 42 1 -0.000000111 -0.000001346 0.000001284 43 1 0.000000262 -0.000001159 -0.000000798 44 1 -0.000000486 0.000000297 0.000002232 45 1 0.000000205 -0.000000587 -0.000000685 46 1 -0.000000076 0.000000924 -0.000000157 47 1 0.000000110 0.000000049 -0.000000442 48 1 -0.000000175 0.000001573 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000028 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 110 DE= -2.23D-11 DEPred=-1.50D-12 R= 1.48D+01 Trust test= 1.48D+01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00242 0.00307 0.00476 0.00612 Eigenvalues --- 0.00717 0.00959 0.01216 0.01415 0.01457 Eigenvalues --- 0.01750 0.01826 0.01917 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02190 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02382 Eigenvalues --- 0.02445 0.02591 0.02860 0.03049 0.03809 Eigenvalues --- 0.04738 0.04888 0.05195 0.05527 0.05599 Eigenvalues --- 0.05611 0.05828 0.05977 0.06403 0.07200 Eigenvalues --- 0.07932 0.08087 0.08264 0.09422 0.12324 Eigenvalues --- 0.14162 0.15173 0.15277 0.15968 0.15995 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16015 Eigenvalues --- 0.16020 0.16091 0.16127 0.16342 0.17320 Eigenvalues --- 0.18145 0.18743 0.20108 0.20841 0.21965 Eigenvalues --- 0.22378 0.22736 0.23029 0.23964 0.24069 Eigenvalues --- 0.24174 0.24458 0.24827 0.24955 0.25033 Eigenvalues --- 0.25224 0.25618 0.25760 0.26203 0.26455 Eigenvalues --- 0.26917 0.27590 0.28315 0.29178 0.30667 Eigenvalues --- 0.31677 0.31997 0.33128 0.34252 0.34438 Eigenvalues --- 0.34536 0.34664 0.34737 0.34860 0.35200 Eigenvalues --- 0.35283 0.35438 0.35509 0.35536 0.35570 Eigenvalues --- 0.35647 0.35711 0.35782 0.36010 0.36137 Eigenvalues --- 0.36196 0.40537 0.41003 0.41884 0.41996 Eigenvalues --- 0.42412 0.42983 0.43996 0.44553 0.45473 Eigenvalues --- 0.45691 0.46161 0.46607 0.46918 0.47141 Eigenvalues --- 0.47286 0.48044 0.49154 0.49628 0.50870 Eigenvalues --- 0.51445 0.53025 0.53642 0.54841 0.59448 Eigenvalues --- 0.62304 0.63827 1.25623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.06356440D-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= 1.03249437D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 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2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 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0.00000 -0.99501 D11 1.09304 -0.00000 0.00000 0.00000 0.00000 1.09304 D12 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D13 2.11964 0.00000 0.00000 -0.00000 -0.00000 2.11964 D14 -2.07550 -0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 0.00000 0.00000 -0.00000 -0.00000 -0.01691 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 -0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D23 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13386 D24 0.00535 -0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 0.00000 0.00000 -0.00000 -0.00000 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D47 1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00133 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 0.00000 0.00000 -0.00000 -0.00000 -1.03033 D63 1.96595 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21212 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 -0.00000 0.00000 -0.00000 -0.00000 0.97382 D67 -0.07132 0.00000 0.00000 -0.00000 -0.00000 -0.07132 D68 3.03379 -0.00000 0.00000 -0.00000 -0.00000 3.03378 D69 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 -0.00000 0.00000 0.00000 0.00000 0.00428 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D78 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -3.05836 0.00000 0.00000 0.00006 0.00006 -3.05830 D90 0.08415 0.00000 0.00000 0.00006 0.00006 0.08422 D91 0.08751 0.00000 0.00000 0.00007 0.00007 0.08758 D92 -3.05316 0.00000 0.00000 0.00007 0.00007 -3.05309 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.054165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798305 2.573605 2 9 0 -3.572330 -1.095898 1.759672 3 9 0 -7.055157 -1.116420 -1.391835 4 8 0 -0.881661 0.251763 -1.296563 5 7 0 -2.100866 2.061818 0.695091 6 7 0 1.546230 -1.029832 0.246302 7 7 0 -1.783327 2.763933 -0.428300 8 7 0 -3.431130 3.812778 0.715463 9 7 0 8.647340 1.037877 -1.643445 10 6 0 -1.568006 -0.225719 -0.156627 11 6 0 -0.895568 -1.586820 0.253551 12 6 0 -1.421192 0.808189 0.996138 13 6 0 -3.056805 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941456 15 6 0 0.474557 -1.415529 0.869736 16 6 0 -3.985491 -0.887739 0.477581 17 6 0 -3.549148 -0.280420 -1.777049 18 6 0 2.658456 -1.001095 1.070196 19 6 0 -5.327560 -1.112583 0.206103 20 6 0 -4.888643 -0.493095 -2.102014 21 6 0 -3.084933 2.704290 1.356067 22 6 0 2.416300 -1.385614 2.367694 23 6 0 -5.756775 -0.905735 -1.099522 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611860 3.799152 -0.368163 26 6 0 5.139262 -0.614064 1.258900 27 6 0 4.010799 -0.107238 -0.819293 28 6 0 6.345911 -0.201215 0.711853 29 6 0 5.213337 0.307484 -1.376589 30 6 0 6.392704 0.264630 -0.614116 31 6 0 7.636225 0.691124 -1.182598 32 1 0 -1.540983 -2.026091 1.019289 33 1 0 -0.359508 1.019342 1.139399 34 1 0 -1.841210 0.425666 1.925553 35 1 0 -0.158878 -2.148447 -1.712430 36 1 0 -1.805014 -2.721185 -1.371805 37 1 0 -0.415313 -3.518361 -0.614460 38 1 0 -1.052804 1.212434 -1.364475 39 1 0 -2.850136 0.033502 -2.542593 40 1 0 -6.007878 -1.435807 0.984257 41 1 0 -5.258271 -0.344651 -3.109986 42 1 0 -3.504672 2.338154 2.282319 43 1 0 3.104593 -1.445401 3.197572 44 1 0 -2.617174 4.566066 -1.130070 45 1 0 5.127266 -0.977207 2.280945 46 1 0 3.098123 -0.075082 -1.402071 47 1 0 7.255183 -0.238709 1.301712 48 1 0 5.246819 0.666079 -2.399633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155356 3.642762 6.245114 2.954563 0.000000 6 N 2.575860 5.338006 8.756417 3.149217 4.802189 7 N 6.021774 4.783937 6.616474 2.806757 1.362278 8 N 7.242198 5.020499 6.470801 4.819633 2.199063 9 N 9.388162 12.862913 15.851584 9.567663 11.047223 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392895 2.404876 3.867849 12 C 3.743287 2.972529 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126607 6.419973 2.829401 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762168 3.700686 18 C 2.554216 6.269534 10.021436 4.438877 5.672150 19 C 6.561749 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703517 21 C 6.040743 3.852517 6.157229 4.231517 1.348350 22 C 1.725421 6.026385 10.193871 5.194644 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645592 11.182514 5.224098 6.603766 25 C 7.163258 5.423256 6.704747 4.054563 2.099989 26 C 4.729097 8.739266 12.489299 6.597845 7.739359 27 C 4.998041 8.070462 11.126618 4.928776 6.659625 28 C 6.106560 10.013486 13.596019 7.515100 8.744692 29 C 6.318788 9.433640 12.350857 6.095778 7.801737 30 C 6.798240 10.333819 13.540942 7.306318 8.779786 31 C 8.226542 11.725276 14.803637 8.529971 10.010767 32 H 2.780860 2.353677 6.086635 3.314587 4.138788 33 H 3.351899 3.896307 7.469963 2.606862 2.077618 34 H 3.478416 2.310725 6.369328 3.366453 2.063602 35 H 4.396069 4.981466 6.980439 2.540938 5.224347 36 H 4.792159 3.946025 5.489961 3.113946 5.218879 37 H 3.806423 4.633744 7.103601 3.859608 5.974480 38 H 5.276016 4.629979 6.438366 0.978157 2.462052 39 H 6.520610 4.506284 4.508743 2.339898 3.893336 40 H 6.955275 2.578507 2.616221 5.859021 5.251832 41 H 8.399980 5.207719 2.603165 4.774822 5.498992 42 H 5.943783 3.474256 6.167612 4.903225 2.136897 43 H 2.457794 6.838933 11.153089 6.242422 6.757203 44 H 8.098454 6.428124 7.214905 4.653271 3.141503 45 H 4.459626 8.716007 12.724783 7.100432 7.999781 46 H 4.926662 7.452089 10.206545 3.994576 5.999492 47 H 6.805867 10.871041 14.588056 8.555690 9.653811 48 H 7.141061 9.908672 12.471230 6.240729 8.094065 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633631 10.642118 12.615623 0.000000 10 C 3.241514 3.009682 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411315 1.555437 13 C 4.693644 3.474144 4.460142 11.857890 1.542538 14 C 3.050987 5.430212 7.080512 10.145194 2.570352 15 C 1.298428 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359455 4.739068 12.953577 2.585483 17 C 5.533393 3.768997 4.793831 12.268255 2.560017 18 C 1.384440 6.012518 7.770603 6.883894 4.468700 19 C 6.874406 5.290693 5.302365 14.259844 3.879736 20 C 6.870972 4.801306 5.348183 13.630004 3.857804 21 C 6.051686 2.209456 1.326262 12.223757 3.629637 22 C 2.320325 6.532472 7.996598 7.796692 4.857185 23 C 7.427013 5.450256 5.564815 14.544828 4.347098 24 C 2.462242 6.700530 8.589662 5.409710 5.570158 25 C 6.402059 1.327313 1.358541 11.662785 4.163407 26 C 3.756074 7.885414 9.661463 4.843463 6.866000 27 C 2.839150 6.478303 8.550106 4.846445 5.619273 28 C 4.892881 8.727919 10.568949 3.518430 7.961466 29 C 4.227276 7.475741 9.559841 3.520947 6.910804 30 C 5.089623 8.551522 10.529238 2.596307 7.988907 31 C 6.487795 9.674372 11.654771 1.164033 9.306507 32 H 3.334805 5.009847 6.144701 10.967223 2.150546 33 H 2.937443 2.743819 4.173472 9.426976 2.165716 34 H 4.051309 3.318353 3.932517 11.096046 2.198731 35 H 2.827600 5.330976 7.220699 9.365196 2.846585 36 H 4.087760 5.565716 7.049370 11.111077 2.785710 37 H 3.283495 6.432211 8.038000 10.195578 3.518495 38 H 3.791745 1.953776 4.091988 9.705724 1.947463 39 H 5.313816 3.614356 5.023486 11.576234 2.721008 40 H 7.600917 6.122088 5.853163 15.093023 4.741138 41 H 7.618095 5.378659 5.937737 14.050913 4.728058 42 H 6.403148 3.239100 2.152896 12.836422 4.033929 43 H 3.363212 7.399811 8.747856 7.766863 5.879749 44 H 7.109318 2.106054 2.153128 11.815284 5.000954 45 H 4.119024 8.312186 9.931809 5.643786 7.164716 46 H 2.457041 5.730340 7.888634 5.664870 4.831829 47 H 5.859344 9.680055 11.443580 3.498817 8.942906 48 H 4.855044 7.596717 9.742296 3.503369 7.229676 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508256 17 C 3.587688 3.661125 1.400493 3.653429 4.948146 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457545 4.424165 2.458007 4.874754 5.847799 20 C 4.763357 4.828571 2.447247 4.711094 6.200491 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111420 2.804633 5.212383 6.554950 24 C 4.958615 5.569067 7.078227 5.360963 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194848 6.717990 8.379658 6.637358 4.749027 27 C 5.235704 5.800028 7.084961 5.411818 4.131519 28 C 7.387081 7.837576 9.481636 7.716433 5.997690 29 C 6.600338 7.063816 8.354728 6.686960 5.520034 30 C 7.569651 7.996583 9.478823 7.745894 6.328445 31 C 8.946677 9.316511 10.778630 9.055798 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839061 4.260863 3.141262 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423142 2.761002 3.798055 3.772362 39 H 3.776797 3.894180 2.133264 3.661261 4.979685 40 H 5.166473 5.106206 3.433352 5.650705 6.483478 41 H 5.647082 5.736939 3.432412 5.415948 7.060473 42 H 5.131155 2.887204 3.962615 6.447264 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537303 4.480265 5.094929 7.347583 7.024066 45 H 6.384080 6.908014 8.652053 6.940945 4.881735 46 H 4.579956 5.191895 6.236085 4.654939 3.720349 47 H 8.327712 8.744647 10.467194 8.689938 6.895534 48 H 7.060018 7.484239 8.597874 7.017001 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867352 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805971 4.352058 6.840915 4.573873 5.043309 22 C 6.693529 7.347579 1.374771 8.044525 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299760 9.217413 25 C 4.956721 4.416602 7.272378 5.641803 5.158814 26 C 9.162230 9.209602 2.517896 10.531442 10.576826 27 C 8.138287 7.622342 2.489575 9.448128 8.999685 28 C 10.356837 10.203583 3.790191 11.719911 11.585260 29 C 9.459647 8.791310 3.771810 10.753233 10.159585 30 C 10.498890 10.024466 4.287608 11.829374 11.404244 31 C 11.845390 11.243213 5.719866 13.162126 12.614278 32 H 2.750438 3.859999 4.323020 3.979187 4.826948 33 H 4.150026 4.513187 3.632501 5.486136 5.771247 34 H 2.901654 4.138221 4.797320 4.180593 5.133446 35 H 4.585684 3.871386 4.122716 5.609729 5.026196 36 H 3.396503 3.027137 5.370721 4.181594 3.873804 37 H 4.567154 4.653686 4.315409 5.530937 5.601404 38 H 4.050253 2.937783 4.959918 5.113312 4.262213 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727553 4.830878 7.113647 4.420541 5.399419 43 H 7.614369 8.389059 2.218597 8.953260 9.637651 44 H 5.848146 4.977508 7.979143 6.432620 5.630218 45 H 9.289911 9.603801 2.749819 10.659582 10.943634 46 H 7.373675 6.661004 2.676362 8.640299 8.028267 47 H 11.289516 11.234504 4.665269 12.660547 12.614379 48 H 9.794297 8.868625 4.638838 11.034990 10.205874 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118686 8.891064 0.000000 24 C 7.808636 2.546141 9.845982 0.000000 25 C 2.096542 7.723283 5.706254 7.934615 0.000000 26 C 8.868951 3.039611 11.152168 1.406588 9.066625 27 C 7.936390 3.785969 9.804164 1.406209 7.702143 28 C 9.889276 4.425659 12.257751 2.431607 9.869703 29 C 9.059435 4.970880 11.040472 2.431449 8.627999 30 C 9.982944 5.237012 12.215368 2.813405 9.676544 31 C 11.200039 6.645678 13.488117 4.245679 10.739943 32 H 4.987354 4.229479 4.849480 5.704779 6.083194 33 H 3.211532 3.872677 6.152169 4.639157 3.882419 34 H 2.657685 4.647861 5.123999 6.047188 4.151559 35 H 6.444107 4.884758 5.766840 4.929721 6.572526 36 H 6.206066 5.795437 4.357341 6.425138 6.646284 37 H 7.052037 4.632481 5.965929 5.385462 7.644048 38 H 3.708980 5.719582 5.165674 5.633065 3.180315 39 H 4.731573 7.338947 3.378339 7.478491 4.354887 40 H 5.081560 8.537165 2.164755 10.008284 6.384886 41 H 5.827956 9.486180 2.145993 9.897096 5.629581 42 H 1.080824 6.995116 5.199196 8.199058 3.155421 43 H 7.676021 1.079824 9.863068 2.953293 8.538011 44 H 3.141001 8.543577 6.308616 8.499108 1.081058 45 H 9.047045 2.742929 11.397149 2.166785 9.472351 46 H 7.318634 4.048889 8.898918 2.148982 6.977288 47 H 10.750916 5.085912 13.248468 3.414307 10.791262 48 H 9.363636 5.911742 11.191067 3.414182 8.700681 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155053 8.101099 7.537018 8.417768 33 H 5.737487 4.919882 6.828997 6.155772 7.016892 34 H 7.088896 6.485690 8.300301 7.790041 8.618190 35 H 6.265254 4.727624 7.209795 5.916508 7.067705 36 H 7.719037 6.400130 8.782338 7.643958 8.757383 37 H 6.541997 5.591797 7.647008 6.848331 7.788461 38 H 6.968491 5.261067 7.813483 6.331160 7.543007 39 H 8.871367 7.075450 9.757755 8.151946 9.444709 40 H 11.180760 10.266050 12.418314 11.598634 12.618269 41 H 11.281331 9.550880 12.218186 10.634120 11.930876 42 H 9.191331 8.490127 10.293141 9.670310 10.518883 43 H 2.930776 4.329792 4.270006 5.333138 5.316470 44 H 9.628251 8.115810 10.317778 8.917016 9.997322 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631076 1.779306 0.000000 35 H 8.313092 3.063898 4.267091 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558130 1.775899 37 H 9.103286 2.482567 4.865171 4.903080 1.774249 38 H 8.706552 4.050764 2.605250 3.473453 3.495095 39 H 10.594612 4.317731 4.553260 4.597396 3.562715 40 H 13.977862 4.505864 6.160837 4.659639 6.480029 41 H 13.078826 5.804858 6.626887 6.134032 5.586650 42 H 11.782951 4.949541 3.596886 2.559688 6.876187 43 H 6.654797 5.163671 4.723455 5.438739 5.937393 44 H 10.961301 7.016727 4.777740 5.204024 7.174053 45 H 4.590679 6.867131 5.949287 7.117163 6.727716 46 H 4.607560 5.584865 4.428548 5.976691 3.873398 47 H 2.679847 8.980370 7.719621 9.141933 8.228028 48 H 2.681615 8.062944 6.639311 8.306937 6.133137 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170382 4.718239 2.451172 0.000000 40 H 4.986712 6.178163 6.089538 4.956700 0.000000 41 H 4.538080 6.305103 4.812201 2.502809 4.302947 42 H 6.468259 7.227326 4.536300 5.386986 4.711028 43 H 6.827230 5.587351 6.720142 8.402109 9.377418 44 H 7.336352 8.394760 3.707971 4.753275 7.210390 45 H 8.027487 6.749891 7.501791 9.376939 11.219765 46 H 5.571671 4.982041 4.346182 6.057587 9.511329 47 H 9.767166 8.559460 8.845169 10.815278 13.320758 48 H 7.890395 7.263342 6.407441 8.122886 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272919 0.000000 43 H 10.532542 7.670421 0.000000 44 H 5.916976 4.170808 9.359746 0.000000 45 H 11.718432 9.246727 2.269497 10.116286 0.000000 46 H 8.533402 7.936960 4.799431 7.367418 4.300682 47 H 13.268792 11.107488 4.719935 11.245570 2.456076 48 H 10.577481 10.065044 6.354227 8.869277 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064686255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3497 3105. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2410 727. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000219 -0.000001124 -0.000000707 2 9 0.000000146 -0.000001115 -0.000000216 3 9 -0.000000073 -0.000000008 -0.000000140 4 8 -0.000000150 0.000000422 0.000000142 5 7 -0.000000414 -0.000000445 0.000001186 6 7 -0.000000089 -0.000000136 -0.000000268 7 7 -0.000000113 0.000000156 0.000001217 8 7 -0.000000292 -0.000000789 0.000001907 9 7 -0.000000317 0.000001468 0.000000133 10 6 0.000000038 -0.000000168 0.000000128 11 6 0.000000152 -0.000000173 -0.000000625 12 6 0.000000031 -0.000000685 0.000000331 13 6 0.000000027 -0.000000049 -0.000000078 14 6 0.000000188 0.000000326 -0.000001091 15 6 0.000000386 -0.000000193 -0.000000924 16 6 0.000000168 -0.000000569 -0.000000106 17 6 -0.000000123 0.000000522 0.000000051 18 6 0.000000139 -0.000000098 -0.000000598 19 6 -0.000000114 -0.000000573 -0.000000337 20 6 -0.000000131 0.000000496 0.000000078 21 6 -0.000000099 -0.000000727 0.000001418 22 6 0.000000220 -0.000000949 -0.000000712 23 6 0.000000255 -0.000000010 0.000000071 24 6 0.000000072 0.000000111 -0.000000417 25 6 -0.000000412 -0.000000138 0.000002028 26 6 0.000000166 -0.000000064 -0.000000576 27 6 -0.000000054 0.000000716 -0.000000240 28 6 -0.000000075 0.000000254 -0.000000443 29 6 -0.000000009 0.000001047 0.000000011 30 6 -0.000000091 0.000000842 -0.000000148 31 6 0.000000007 0.000001261 -0.000000121 32 1 0.000000272 -0.000000630 -0.000000755 33 1 -0.000000025 -0.000000506 0.000000533 34 1 -0.000000006 -0.000001047 0.000000357 35 1 0.000000080 0.000000761 -0.000000895 36 1 0.000000157 0.000000442 -0.000001114 37 1 0.000000270 0.000000219 -0.000001541 38 1 -0.000000156 0.000000605 0.000000648 39 1 -0.000000098 0.000000903 0.000000211 40 1 0.000000221 -0.000000984 -0.000000277 41 1 -0.000000133 0.000000932 0.000000172 42 1 -0.000000125 -0.000001313 0.000001291 43 1 0.000000355 -0.000001183 -0.000000742 44 1 -0.000000482 0.000000258 0.000002258 45 1 0.000000189 -0.000000574 -0.000000589 46 1 -0.000000067 0.000000896 -0.000000154 47 1 0.000000084 0.000000069 -0.000000419 48 1 -0.000000195 0.000001540 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000047 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= 2.14D-11 DEPred=-1.05D-11 R=-2.03D+00 Trust test=-2.03D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00113 0.00242 0.00314 0.00479 0.00594 Eigenvalues --- 0.00722 0.00958 0.01225 0.01414 0.01455 Eigenvalues --- 0.01750 0.01814 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02131 Eigenvalues --- 0.02143 0.02150 0.02162 0.02191 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02383 Eigenvalues --- 0.02445 0.02594 0.02857 0.03035 0.03810 Eigenvalues --- 0.04731 0.04890 0.05198 0.05526 0.05593 Eigenvalues --- 0.05614 0.05822 0.05967 0.06366 0.07165 Eigenvalues --- 0.07920 0.08087 0.08270 0.09418 0.12326 Eigenvalues --- 0.14123 0.15104 0.15274 0.15965 0.15993 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16015 Eigenvalues --- 0.16020 0.16090 0.16121 0.16327 0.17320 Eigenvalues --- 0.18162 0.18691 0.19943 0.20702 0.21965 Eigenvalues --- 0.22379 0.22734 0.23038 0.23941 0.24083 Eigenvalues --- 0.24168 0.24453 0.24813 0.24935 0.25026 Eigenvalues --- 0.25224 0.25603 0.25758 0.26209 0.26462 Eigenvalues --- 0.26908 0.27508 0.28297 0.29188 0.30660 Eigenvalues --- 0.31687 0.31998 0.33105 0.34212 0.34439 Eigenvalues --- 0.34536 0.34663 0.34724 0.34854 0.35196 Eigenvalues --- 0.35278 0.35438 0.35504 0.35535 0.35575 Eigenvalues --- 0.35645 0.35712 0.35780 0.36011 0.36111 Eigenvalues --- 0.36211 0.40494 0.41015 0.41851 0.41996 Eigenvalues --- 0.42412 0.42980 0.43906 0.44536 0.45456 Eigenvalues --- 0.45690 0.46159 0.46594 0.46891 0.47132 Eigenvalues --- 0.47260 0.48030 0.49108 0.49523 0.50884 Eigenvalues --- 0.51442 0.53014 0.53633 0.54824 0.59366 Eigenvalues --- 0.62404 0.63825 1.25626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.65079702D-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= 1.12937985D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 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D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.813743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798333 2.573588 2 9 0 -3.572326 -1.095912 1.759669 3 9 0 -7.055163 -1.116400 -1.391827 4 8 0 -0.881665 0.251766 -1.296566 5 7 0 -2.100860 2.061813 0.695102 6 7 0 1.546229 -1.029832 0.246294 7 7 0 -1.783321 2.763936 -0.428284 8 7 0 -3.431122 3.812775 0.715487 9 7 0 8.647342 1.037877 -1.643441 10 6 0 -1.568006 -0.225721 -0.156631 11 6 0 -0.895568 -1.586824 0.253537 12 6 0 -1.421188 0.808180 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554459 -0.941477 15 6 0 0.474557 -1.415538 0.869723 16 6 0 -3.985490 -0.887741 0.477580 17 6 0 -3.549154 -0.280406 -1.777047 18 6 0 2.658455 -1.001101 1.070191 19 6 0 -5.327562 -1.112580 0.206105 20 6 0 -4.888651 -0.493075 -2.102008 21 6 0 -3.084925 2.704282 1.356084 22 6 0 2.416298 -1.385638 2.367683 23 6 0 -5.756780 -0.905720 -1.099517 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611852 3.799154 -0.368140 26 6 0 5.139244 -0.613979 1.258929 27 6 0 4.010815 -0.107317 -0.819322 28 6 0 6.345894 -0.201130 0.711883 29 6 0 5.213353 0.307404 -1.376616 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636226 0.691124 -1.182595 32 1 0 -1.540983 -2.026101 1.019272 33 1 0 -0.359503 1.019331 1.139401 34 1 0 -1.841206 0.425652 1.925553 35 1 0 -0.158879 -2.148438 -1.712447 36 1 0 -1.805015 -2.721177 -1.371827 37 1 0 -0.415316 -3.518360 -0.614488 38 1 0 -1.052803 1.212439 -1.364471 39 1 0 -2.850143 0.033522 -2.542590 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258282 -0.344621 -3.109978 42 1 0 -3.504664 2.338142 2.282334 43 1 0 3.104592 -1.445441 3.197560 44 1 0 -2.617166 4.566074 -1.130041 45 1 0 5.127235 -0.977049 2.281000 46 1 0 3.098151 -0.075222 -1.402123 47 1 0 7.255153 -0.238558 1.301767 48 1 0 5.246849 0.665936 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245112 2.954564 0.000000 6 N 2.575860 5.338003 8.756420 3.149220 4.802183 7 N 6.021778 4.783942 6.616475 2.806758 1.362279 8 N 7.242201 5.020504 6.470797 4.819633 2.199063 9 N 9.388164 12.862912 15.851590 9.567668 11.047221 10 C 3.913738 2.906327 5.694551 1.413687 2.498438 11 C 2.854353 3.110380 6.392897 2.404876 3.867850 12 C 3.743291 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922586 4.126609 6.419980 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051566 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700684 18 C 2.554217 6.269530 10.021437 4.438881 5.672144 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852521 6.157225 4.231517 1.348350 22 C 1.725421 6.026379 10.193870 5.194649 5.923442 23 C 7.528234 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645588 11.182517 5.224102 6.603758 25 C 7.163262 5.423260 6.704746 4.054564 2.099989 26 C 4.729097 8.739248 12.489296 6.597834 7.739307 27 C 4.998042 8.070474 11.126630 4.928799 6.659668 28 C 6.106560 10.013470 13.596017 7.515091 8.744647 29 C 6.318790 9.433650 12.350869 6.095798 7.801775 30 C 6.798242 10.333817 13.540947 7.306323 8.779781 31 C 8.226543 11.725274 14.803643 8.529976 10.010764 32 H 2.780858 2.353677 6.086637 3.314587 4.138791 33 H 3.351904 3.896308 7.469961 2.606864 2.077617 34 H 3.478419 2.310726 6.369325 3.366453 2.063602 35 H 4.396067 4.981468 6.980447 2.540937 5.224347 36 H 4.792157 3.946029 5.489970 3.113942 5.218880 37 H 3.806420 4.633745 7.103608 3.859607 5.974480 38 H 5.276019 4.629981 6.438367 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339896 3.893333 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498988 42 H 5.943786 3.474260 6.167606 4.903225 2.136897 43 H 2.457793 6.838928 11.153088 6.242429 6.757208 44 H 8.098458 6.428128 7.214906 4.653272 3.141503 45 H 4.459626 8.715979 12.724776 7.100412 7.999695 46 H 4.926664 7.452113 10.206564 3.994621 5.999582 47 H 6.805867 10.871018 14.588050 8.555674 9.653742 48 H 7.141063 9.908691 12.471247 6.240760 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960245 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492449 5.983151 10.077436 1.572582 12 C 3.570171 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474147 4.460142 11.857893 1.542539 14 C 3.050991 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359459 4.739069 12.953579 2.585484 17 C 5.533397 3.768998 4.793827 12.268262 2.560017 18 C 1.384441 6.012512 7.770595 6.883894 4.468700 19 C 6.874407 5.290696 5.302365 14.259847 3.879737 20 C 6.870976 4.801306 5.348178 13.630011 3.857804 21 C 6.051680 2.209457 1.326262 12.223754 3.629637 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427016 5.450258 5.564811 14.544833 4.347098 24 C 2.462242 6.700522 8.589652 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662783 4.163408 26 C 3.756078 7.885360 9.661400 4.843463 6.865986 27 C 2.839147 6.478350 8.550157 4.846445 5.619290 28 C 4.892883 8.727871 10.568892 3.518430 7.961454 29 C 4.227273 7.475783 9.559888 3.520947 6.910819 30 C 5.089623 8.551517 10.529232 2.596307 7.988908 31 C 6.487795 9.674368 11.654767 1.164033 9.306508 32 H 3.334805 5.009850 6.144703 10.967223 2.150546 33 H 2.937435 2.743818 4.173472 9.426973 2.165717 34 H 4.051304 3.318353 3.932517 11.096043 2.198730 35 H 2.827604 5.330976 7.220699 9.365196 2.846585 36 H 4.087763 5.565717 7.049371 11.111077 2.785710 37 H 3.283501 6.432212 8.038001 10.195578 3.518495 38 H 3.791743 1.953777 4.091989 9.705726 1.947463 39 H 5.313821 3.614355 5.023480 11.576242 2.721008 40 H 7.600916 6.122091 5.853164 15.093024 4.741138 41 H 7.618101 5.378658 5.937730 14.050923 4.728058 42 H 6.403143 3.239101 2.152896 12.836419 4.033929 43 H 3.363211 7.399817 8.747861 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815282 5.000956 45 H 4.119031 8.312098 9.931702 5.643785 7.164691 46 H 2.457034 5.730440 7.888738 5.664870 4.831865 47 H 5.859347 9.679982 11.443491 3.498818 8.942887 48 H 4.855040 7.596796 9.742384 3.503370 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924851 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693382 4.463459 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874759 5.847799 20 C 4.763359 4.828569 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212389 6.554951 24 C 4.958616 5.569060 7.078228 5.360968 3.596195 25 C 5.686904 3.496408 4.291719 6.627778 6.184759 26 C 6.194853 6.717951 8.379647 6.637384 4.749030 27 C 5.235701 5.800060 7.084976 5.411796 4.131518 28 C 7.387084 7.837543 9.481627 7.716454 5.997692 29 C 6.600335 7.063844 8.354742 6.686941 5.520033 30 C 7.569652 7.996580 9.478826 7.745896 6.328445 31 C 8.946678 9.316509 10.778633 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141260 35 H 2.173296 4.203744 3.569625 1.090481 2.757895 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171392 4.724918 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166475 5.106206 3.433352 5.650710 6.483477 41 H 5.647085 5.736937 3.432412 5.415956 7.060477 42 H 5.131156 2.887205 3.962614 6.447266 5.649760 43 H 4.968757 5.514322 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907949 8.652035 6.940990 4.881740 46 H 4.579950 5.191963 6.236114 4.654890 3.720346 47 H 8.327717 8.744596 10.467179 8.689970 6.895537 48 H 7.060013 7.484287 8.597896 7.016966 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352054 6.840907 4.573872 5.043304 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846109 1.474392 9.299760 9.217418 25 C 4.956724 4.416601 7.272371 5.641805 5.158812 26 C 9.162218 9.209597 2.517896 10.531432 10.576823 27 C 8.138299 7.622357 2.489576 9.448139 8.999699 28 C 10.356826 10.203580 3.790191 11.719903 11.585259 29 C 9.459659 8.791325 3.771811 10.753244 10.159599 30 C 10.498890 10.024472 4.287609 11.829375 11.404250 31 C 11.845391 11.243219 5.719867 13.162129 12.614285 32 H 2.750438 3.860000 4.323019 3.979188 4.826950 33 H 4.150026 4.513186 3.632493 5.486136 5.771246 34 H 2.901652 4.138218 4.797313 4.180591 5.133443 35 H 4.585688 3.871393 4.122721 5.609735 5.026204 36 H 3.396508 3.027142 5.370724 4.181601 3.873811 37 H 4.567156 4.653690 4.315415 5.530941 5.601410 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727553 4.830874 7.113640 4.420538 5.399413 43 H 7.614367 8.389062 2.218598 8.953257 9.637653 44 H 5.848150 4.977507 7.979137 6.432623 5.630217 45 H 9.289890 9.603790 2.749821 10.659565 10.943627 46 H 7.373699 6.661031 2.676362 8.640320 8.028290 47 H 11.289499 11.234496 4.665269 12.660533 12.614374 48 H 9.794317 8.868647 4.638838 11.035008 10.205894 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118682 8.891063 0.000000 24 C 7.808627 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706254 7.934606 0.000000 26 C 8.868893 3.039610 11.152163 1.406588 9.066565 27 C 7.936435 3.785973 9.804177 1.406209 7.702195 28 C 9.889225 4.425659 12.257747 2.431607 9.869648 29 C 9.059476 4.970884 11.040484 2.431450 8.628047 30 C 9.982938 5.237014 12.215373 2.813406 9.676539 31 C 11.200035 6.645680 13.488122 4.245679 10.739940 32 H 4.987356 4.229477 4.849481 5.704779 6.083196 33 H 3.211532 3.872677 6.152168 4.639148 3.882419 34 H 2.657685 4.647858 5.123995 6.047180 4.151559 35 H 6.444108 4.884758 5.766848 4.929726 6.572526 36 H 6.206068 5.795437 4.357348 6.425141 6.646285 37 H 7.052038 4.632482 5.965935 5.385469 7.644049 38 H 3.708980 5.719583 5.165676 5.633063 3.180316 39 H 4.731568 7.338951 3.378339 7.478496 4.354883 40 H 5.081560 8.537160 2.164755 10.008282 6.384888 41 H 5.827949 9.486183 2.145993 9.897103 5.629577 42 H 1.080824 6.995114 5.199191 8.199048 3.155421 43 H 7.676025 1.079824 9.863067 2.953294 8.538017 44 H 3.141000 8.543577 6.308617 8.499100 1.081058 45 H 9.046947 2.742925 11.397139 2.166785 9.472251 46 H 7.318728 4.048894 8.898938 2.148982 6.977396 47 H 10.750836 5.085910 13.248459 3.414307 10.791177 48 H 9.363712 5.911746 11.191085 3.414182 8.700771 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155049 8.101101 7.537015 8.417768 33 H 5.737439 4.919920 6.828957 6.155803 7.016887 34 H 7.088857 6.485718 8.300268 7.790065 8.618186 35 H 6.265281 4.727599 7.209817 5.916487 7.067707 36 H 7.719061 6.400110 8.782358 7.643940 8.757385 37 H 6.542038 5.591763 7.647042 6.848302 7.788464 38 H 6.968463 5.261099 7.813459 6.331188 7.543007 39 H 8.871365 7.075467 9.757754 8.151962 9.444717 40 H 11.180749 10.266060 12.418304 11.598643 12.618269 41 H 11.281332 9.550894 12.218188 10.634135 11.930885 42 H 9.191275 8.490169 10.293091 9.670349 10.518877 43 H 2.930772 4.329798 4.270004 5.333144 5.316474 44 H 9.628189 8.115864 10.317721 8.917068 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268789 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267089 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558132 1.775899 37 H 9.103287 2.482567 4.865170 4.903081 1.774250 38 H 8.706553 4.050764 2.605250 3.473452 3.495094 39 H 10.594620 4.317732 4.553258 4.597393 3.562722 40 H 13.977863 4.505864 6.160836 4.659637 6.480034 41 H 13.078835 5.804860 6.626886 6.134029 5.586660 42 H 11.782947 4.949544 3.596887 2.559688 6.876188 43 H 6.654801 5.163668 4.723460 5.438741 5.937391 44 H 10.961297 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949208 7.117098 6.727762 46 H 4.607560 5.584858 4.428629 5.976750 3.873340 47 H 2.679847 8.980374 7.719562 9.141883 8.228061 48 H 2.681615 8.062938 6.639366 8.306980 6.133097 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832114 0.000000 39 H 3.170385 4.718244 2.451172 0.000000 40 H 4.986718 6.178167 6.089541 4.956700 0.000000 41 H 4.538088 6.305110 4.812202 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386981 4.711027 43 H 6.827228 5.587348 6.720147 8.402114 9.377413 44 H 7.336353 8.394761 3.707972 4.753273 7.210394 45 H 8.027529 6.749962 7.501745 9.376931 11.219747 46 H 5.571627 4.981969 4.346252 6.057615 9.511348 47 H 9.767198 8.559511 8.845131 10.815273 13.320742 48 H 7.890362 7.263289 6.407491 8.122909 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532545 7.670424 0.000000 44 H 5.916973 4.170808 9.359752 0.000000 45 H 11.718429 9.246631 2.269484 10.116183 0.000000 46 H 8.533424 7.937047 4.799439 7.367530 4.300682 47 H 13.268790 11.107410 4.719931 11.245481 2.456074 48 H 10.577501 10.065115 6.354234 8.869374 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062112786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1642 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2442 728. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000001091 -0.000000777 2 9 0.000000209 -0.000001125 -0.000000253 3 9 0.000000018 -0.000000006 -0.000000106 4 8 -0.000000131 0.000000604 0.000000253 5 7 -0.000000039 -0.000000552 0.000001016 6 7 0.000000147 0.000000045 -0.000000515 7 7 -0.000000440 -0.000000068 0.000001463 8 7 -0.000000329 -0.000000577 0.000001890 9 7 -0.000000118 0.000001538 0.000000036 10 6 -0.000000004 -0.000000011 -0.000000010 11 6 0.000000175 -0.000000233 -0.000000647 12 6 -0.000000031 -0.000000523 0.000000509 13 6 -0.000000013 -0.000000079 0.000000092 14 6 0.000000126 0.000000399 -0.000001022 15 6 0.000000028 -0.000000366 -0.000000644 16 6 0.000000177 -0.000000537 -0.000000265 17 6 -0.000000072 0.000000474 0.000000094 18 6 0.000000299 -0.000000298 -0.000000409 19 6 0.000000063 -0.000000578 -0.000000210 20 6 -0.000000004 0.000000528 0.000000044 21 6 -0.000000162 -0.000000962 0.000001444 22 6 0.000000201 -0.000000794 -0.000000813 23 6 -0.000000041 -0.000000041 -0.000000026 24 6 -0.000000001 0.000000109 -0.000000475 25 6 -0.000000259 0.000000002 0.000001825 26 6 0.000000024 -0.000000127 -0.000000526 27 6 -0.000000031 0.000000705 -0.000000071 28 6 0.000000089 0.000000228 -0.000000366 29 6 -0.000000201 0.000001105 -0.000000117 30 6 -0.000000063 0.000000827 -0.000000129 31 6 -0.000000121 0.000001218 -0.000000030 32 1 0.000000206 -0.000000617 -0.000000801 33 1 -0.000000079 -0.000000553 0.000000512 34 1 0.000000067 -0.000001045 0.000000327 35 1 0.000000114 0.000000758 -0.000000937 36 1 0.000000157 0.000000458 -0.000001102 37 1 0.000000291 0.000000224 -0.000001526 38 1 -0.000000154 0.000000455 0.000000655 39 1 -0.000000165 0.000000878 0.000000205 40 1 0.000000171 -0.000000983 -0.000000293 41 1 -0.000000136 0.000000931 0.000000159 42 1 -0.000000122 -0.000001385 0.000001305 43 1 0.000000248 -0.000001157 -0.000000803 44 1 -0.000000487 0.000000288 0.000002239 45 1 0.000000203 -0.000000597 -0.000000673 46 1 -0.000000076 0.000000920 -0.000000156 47 1 0.000000087 0.000000051 -0.000000449 48 1 -0.000000171 0.000001560 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000039 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 112 DE= -3.09D-11 DEPred=-1.81D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00112 0.00242 0.00312 0.00477 0.00611 Eigenvalues --- 0.00719 0.00958 0.01208 0.01416 0.01457 Eigenvalues --- 0.01751 0.01823 0.01917 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02113 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02594 0.02860 0.03049 0.03809 Eigenvalues --- 0.04738 0.04885 0.05195 0.05526 0.05598 Eigenvalues --- 0.05610 0.05826 0.05958 0.06370 0.07205 Eigenvalues --- 0.07930 0.08084 0.08266 0.09419 0.12315 Eigenvalues --- 0.14132 0.15143 0.15269 0.15961 0.15993 Eigenvalues --- 0.16002 0.16006 0.16008 0.16012 0.16015 Eigenvalues --- 0.16020 0.16091 0.16124 0.16343 0.17318 Eigenvalues --- 0.18144 0.18703 0.20101 0.20830 0.21963 Eigenvalues --- 0.22371 0.22731 0.23011 0.23968 0.24061 Eigenvalues --- 0.24181 0.24453 0.24829 0.24952 0.25036 Eigenvalues --- 0.25227 0.25610 0.25760 0.26194 0.26453 Eigenvalues --- 0.26910 0.27581 0.28302 0.29171 0.30654 Eigenvalues --- 0.31671 0.31995 0.33154 0.34254 0.34439 Eigenvalues --- 0.34536 0.34667 0.34731 0.34857 0.35203 Eigenvalues --- 0.35288 0.35438 0.35507 0.35535 0.35574 Eigenvalues --- 0.35647 0.35710 0.35778 0.36014 0.36135 Eigenvalues --- 0.36197 0.40527 0.40995 0.41882 0.41986 Eigenvalues --- 0.42429 0.42974 0.44021 0.44558 0.45453 Eigenvalues --- 0.45689 0.46158 0.46573 0.46944 0.47148 Eigenvalues --- 0.47276 0.48044 0.49143 0.49643 0.50846 Eigenvalues --- 0.51434 0.53067 0.53639 0.54840 0.59418 Eigenvalues --- 0.62250 0.63851 1.25553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.97347865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53020 0.46980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 -0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 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-0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.157648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798320 2.573597 2 9 0 -3.572328 -1.095908 1.759670 3 9 0 -7.055161 -1.116410 -1.391831 4 8 0 -0.881664 0.251765 -1.296564 5 7 0 -2.100864 2.061815 0.695096 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783323 2.763934 -0.428291 8 7 0 -3.431125 3.812777 0.715474 9 7 0 8.647341 1.037877 -1.643443 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253543 12 6 0 -1.421191 0.808184 0.996139 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814545 -2.554461 -0.941467 15 6 0 0.474557 -1.415534 0.869729 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549152 -0.280412 -1.777047 18 6 0 2.658456 -1.001098 1.070194 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888648 -0.493084 -2.102010 21 6 0 -3.084929 2.704287 1.356075 22 6 0 2.416299 -1.385627 2.367688 23 6 0 -5.756778 -0.905728 -1.099519 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368151 26 6 0 5.139253 -0.614019 1.258915 27 6 0 4.010808 -0.107279 -0.819308 28 6 0 6.345903 -0.201170 0.711869 29 6 0 5.213346 0.307442 -1.376603 30 6 0 6.392705 0.264631 -0.614116 31 6 0 7.636226 0.691124 -1.182597 32 1 0 -1.540983 -2.026097 1.019280 33 1 0 -0.359506 1.019336 1.139401 34 1 0 -1.841209 0.425658 1.925553 35 1 0 -0.158878 -2.148442 -1.712439 36 1 0 -1.805014 -2.721181 -1.371817 37 1 0 -0.415314 -3.518361 -0.614476 38 1 0 -1.052802 1.212437 -1.364472 39 1 0 -2.850140 0.033513 -2.542591 40 1 0 -6.007877 -1.435809 0.984258 41 1 0 -5.258278 -0.344634 -3.109981 42 1 0 -3.504669 2.338149 2.282326 43 1 0 3.104593 -1.445422 3.197566 44 1 0 -2.617167 4.566071 -1.130055 45 1 0 5.127250 -0.977123 2.280974 46 1 0 3.098137 -0.075156 -1.402098 47 1 0 7.255167 -0.238630 1.301741 48 1 0 5.246835 0.666004 -2.399659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802186 7 N 6.021776 4.783941 6.616475 2.806757 1.362279 8 N 7.242200 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862913 15.851588 9.567666 11.047222 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040745 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163260 5.423261 6.704749 4.054563 2.099989 26 C 4.729097 8.739257 12.489298 6.597840 7.739332 27 C 4.998042 8.070469 11.126625 4.928789 6.659648 28 C 6.106560 10.013478 13.596018 7.515096 8.744669 29 C 6.318789 9.433645 12.350864 6.095789 7.801757 30 C 6.798241 10.333818 13.540945 7.306322 8.779784 31 C 8.226543 11.725276 14.803641 8.529974 10.010766 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792159 3.946026 5.489966 3.113943 5.218880 37 H 3.806422 4.633744 7.103605 3.859608 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943786 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242426 6.757207 44 H 8.098456 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.715992 12.724780 7.100422 7.999736 46 H 4.926663 7.452102 10.206556 3.994600 5.999540 47 H 6.805867 10.871029 14.588054 8.555682 9.653775 48 H 7.141062 9.908682 12.471239 6.240746 8.094101 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953578 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348180 13.630008 3.857804 21 C 6.051684 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996598 7.796694 4.857185 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662783 4.163408 26 C 3.756076 7.885385 9.661429 4.843463 6.865993 27 C 2.839148 6.478327 8.550132 4.846445 5.619283 28 C 4.892882 8.727893 10.568919 3.518430 7.961460 29 C 4.227274 7.475763 9.559865 3.520947 6.910813 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487795 9.674369 11.654769 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426976 2.165717 34 H 4.051308 3.318353 3.932517 11.096046 2.198730 35 H 2.827602 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049371 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313819 3.614354 5.023482 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093024 4.741138 41 H 7.618099 5.378658 5.937732 14.050919 4.728058 42 H 6.403146 3.239100 2.152896 12.836422 4.033930 43 H 3.363211 7.399814 8.747859 7.766866 5.879751 44 H 7.109314 2.106054 2.153127 11.815281 5.000955 45 H 4.119028 8.312139 9.931753 5.643786 7.164703 46 H 2.457037 5.730392 7.888688 5.664870 4.831848 47 H 5.859345 9.680016 11.443533 3.498818 8.942896 48 H 4.855041 7.596758 9.742342 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717971 8.379653 6.637372 4.749029 27 C 5.235702 5.800045 7.084969 5.411806 4.131518 28 C 7.387083 7.837560 9.481632 7.716444 5.997691 29 C 6.600336 7.063832 8.354736 6.686950 5.520033 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946677 9.316511 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907981 8.652044 6.940969 4.881738 46 H 4.579953 5.191932 6.236101 4.654913 3.720347 47 H 8.327714 8.744621 10.467187 8.689955 6.895535 48 H 7.060016 7.484265 8.597886 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840912 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272374 5.641807 5.158814 26 C 9.162224 9.209600 2.517896 10.531437 10.576825 27 C 8.138294 7.622351 2.489575 9.448134 8.999693 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459654 8.791319 3.771811 10.753239 10.159593 30 C 10.498890 10.024470 4.287608 11.829375 11.404248 31 C 11.845391 11.243217 5.719867 13.162128 12.614282 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027140 5.370723 4.181598 3.873809 37 H 4.567155 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113645 4.420540 5.399415 43 H 7.614368 8.389061 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979139 6.432625 5.630219 45 H 9.289901 9.603796 2.749820 10.659574 10.943631 46 H 7.373688 6.661019 2.676362 8.640311 8.028280 47 H 11.289507 11.234500 4.665269 12.660540 12.614377 48 H 9.794308 8.868638 4.638838 11.035000 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706256 7.934609 0.000000 26 C 8.868921 3.039610 11.152165 1.406588 9.066593 27 C 7.936414 3.785971 9.804171 1.406209 7.702169 28 C 9.889250 4.425659 12.257749 2.431607 9.869673 29 C 9.059457 4.970882 11.040479 2.431449 8.628023 30 C 9.982941 5.237013 12.215371 2.813405 9.676540 31 C 11.200037 6.645679 13.488120 4.245679 10.739940 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872677 6.152168 4.639153 3.882418 34 H 2.657685 4.647861 5.123995 6.047186 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572525 36 H 6.206067 5.795437 4.357345 6.425140 6.646284 37 H 7.052039 4.632482 5.965933 5.385466 7.644048 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478494 4.354884 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199193 8.199054 3.155421 43 H 7.676024 1.079824 9.863067 2.953293 8.538014 44 H 3.141000 8.543576 6.308618 8.499102 1.081058 45 H 9.046994 2.742927 11.397144 2.166785 9.472298 46 H 7.318684 4.048892 8.898929 2.148982 6.977344 47 H 10.750874 5.085911 13.248464 3.414307 10.791216 48 H 9.363676 5.911744 11.191077 3.414182 8.700727 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737463 4.919903 6.828977 6.155790 7.016891 34 H 7.088878 6.485707 8.300286 7.790055 8.618189 35 H 6.265268 4.727611 7.209806 5.916497 7.067706 36 H 7.719049 6.400119 8.782348 7.643949 8.757384 37 H 6.542018 5.591779 7.647025 6.848315 7.788462 38 H 6.968475 5.261083 7.813469 6.331174 7.543006 39 H 8.871367 7.075460 9.757755 8.151955 9.444714 40 H 11.180755 10.266055 12.418309 11.598639 12.618269 41 H 11.281332 9.550888 12.218188 10.634129 11.930882 42 H 9.191303 8.490150 10.293116 9.670332 10.518881 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628217 8.115837 10.317746 8.917042 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562720 40 H 13.977863 4.505864 6.160836 4.659637 6.480032 41 H 13.078831 5.804860 6.626886 6.134029 5.586656 42 H 11.782950 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723458 5.438742 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949247 7.117130 6.727740 46 H 4.607560 5.584861 4.428592 5.976724 3.873367 47 H 2.679847 8.980372 7.719591 9.141908 8.228045 48 H 2.681615 8.062941 6.639341 8.306961 6.133116 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711029 43 H 6.827229 5.587350 6.720144 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753273 7.210395 45 H 8.027509 6.749928 7.501766 9.376936 11.219756 46 H 5.571648 4.982003 4.346218 6.057602 9.511339 47 H 9.767183 8.559486 8.845148 10.815276 13.320750 48 H 7.890377 7.263313 6.407467 8.122899 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718431 9.246678 2.269490 10.116230 0.000000 46 H 8.533414 7.937007 4.799435 7.367475 4.300682 47 H 13.268792 11.107449 4.719933 11.245522 2.456075 48 H 10.577492 10.065082 6.354231 8.869326 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062579553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3063 1665. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000001108 -0.000000792 2 9 0.000000176 -0.000001114 -0.000000288 3 9 0.000000012 -0.000000005 -0.000000103 4 8 -0.000000093 0.000000487 0.000000206 5 7 -0.000000225 -0.000000463 0.000001136 6 7 0.000000009 -0.000000000 -0.000000486 7 7 -0.000000239 0.000000043 0.000001325 8 7 -0.000000305 -0.000000702 0.000001999 9 7 -0.000000238 0.000001493 0.000000095 10 6 -0.000000010 -0.000000092 0.000000012 11 6 0.000000151 -0.000000211 -0.000000627 12 6 -0.000000027 -0.000000598 0.000000475 13 6 0.000000011 -0.000000053 -0.000000012 14 6 0.000000178 0.000000353 -0.000001072 15 6 0.000000264 -0.000000318 -0.000000673 16 6 0.000000099 -0.000000580 -0.000000127 17 6 -0.000000073 0.000000484 0.000000100 18 6 0.000000051 -0.000000243 -0.000000628 19 6 0.000000102 -0.000000569 -0.000000197 20 6 -0.000000085 0.000000507 0.000000073 21 6 -0.000000201 -0.000000869 0.000001429 22 6 0.000000238 -0.000000880 -0.000000623 23 6 0.000000039 -0.000000017 -0.000000066 24 6 0.000000126 0.000000122 -0.000000378 25 6 -0.000000356 -0.000000069 0.000001877 26 6 0.000000168 -0.000000103 -0.000000478 27 6 -0.000000051 0.000000738 -0.000000272 28 6 0.000000028 0.000000263 -0.000000420 29 6 -0.000000020 0.000001089 -0.000000073 30 6 -0.000000063 0.000000845 -0.000000161 31 6 -0.000000125 0.000001216 -0.000000039 32 1 0.000000222 -0.000000600 -0.000000793 33 1 -0.000000026 -0.000000545 0.000000523 34 1 0.000000049 -0.000001040 0.000000333 35 1 0.000000091 0.000000753 -0.000000912 36 1 0.000000167 0.000000457 -0.000001092 37 1 0.000000271 0.000000246 -0.000001528 38 1 -0.000000191 0.000000538 0.000000644 39 1 -0.000000138 0.000000893 0.000000200 40 1 0.000000173 -0.000000984 -0.000000300 41 1 -0.000000135 0.000000934 0.000000155 42 1 -0.000000084 -0.000001338 0.000001249 43 1 0.000000301 -0.000001172 -0.000000749 44 1 -0.000000472 0.000000281 0.000002231 45 1 0.000000187 -0.000000568 -0.000000663 46 1 -0.000000091 0.000000897 -0.000000153 47 1 0.000000070 0.000000063 -0.000000434 48 1 -0.000000198 0.000001539 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000019 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 1.41D-11 DEPred=-1.16D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00121 0.00242 0.00319 0.00481 0.00593 Eigenvalues --- 0.00724 0.00958 0.01226 0.01414 0.01457 Eigenvalues --- 0.01750 0.01819 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02382 Eigenvalues --- 0.02445 0.02596 0.02859 0.03031 0.03809 Eigenvalues --- 0.04740 0.04891 0.05198 0.05526 0.05593 Eigenvalues --- 0.05613 0.05820 0.05959 0.06361 0.07112 Eigenvalues --- 0.07925 0.08083 0.08266 0.09414 0.12328 Eigenvalues --- 0.14150 0.15127 0.15275 0.15962 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16012 0.16015 Eigenvalues --- 0.16020 0.16090 0.16117 0.16335 0.17315 Eigenvalues --- 0.18166 0.18714 0.19988 0.20763 0.21963 Eigenvalues --- 0.22380 0.22727 0.23035 0.23940 0.24079 Eigenvalues --- 0.24157 0.24452 0.24813 0.24935 0.25025 Eigenvalues --- 0.25233 0.25598 0.25758 0.26217 0.26469 Eigenvalues --- 0.26896 0.27552 0.28298 0.29178 0.30653 Eigenvalues --- 0.31689 0.31983 0.32905 0.34212 0.34437 Eigenvalues --- 0.34535 0.34664 0.34728 0.34851 0.35195 Eigenvalues --- 0.35276 0.35438 0.35500 0.35535 0.35572 Eigenvalues --- 0.35645 0.35715 0.35776 0.36004 0.36104 Eigenvalues --- 0.36200 0.40549 0.41008 0.41836 0.41995 Eigenvalues --- 0.42373 0.42978 0.43926 0.44557 0.45464 Eigenvalues --- 0.45691 0.46165 0.46613 0.46877 0.47129 Eigenvalues --- 0.47276 0.48034 0.49105 0.49502 0.50874 Eigenvalues --- 0.51424 0.53024 0.53628 0.54826 0.59387 Eigenvalues --- 0.62488 0.63811 1.25632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.22459931D-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= 1.21315919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 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0.00000 0.00000 0.00000 3.13872 D30 -0.90958 -0.00000 0.00000 0.00000 0.00000 -0.90957 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80530 0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24238 -0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 -0.00000 0.00000 0.00000 0.00000 1.18469 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D38 -0.87883 -0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08074 D43 1.11647 -0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 -0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00132 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21213 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 -2.13129 D66 0.97382 -0.00000 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0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05834 -0.00000 0.00000 -0.00003 -0.00003 -3.05837 D90 0.08417 -0.00000 0.00000 -0.00003 -0.00003 0.08414 D91 0.08754 -0.00000 0.00000 -0.00003 -0.00003 0.08751 D92 -3.05313 -0.00000 0.00000 -0.00003 -0.00003 -3.05317 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00000 -0.00000 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13129 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 -0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.836048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798327 2.573591 2 9 0 -3.572327 -1.095912 1.759668 3 9 0 -7.055162 -1.116403 -1.391830 4 8 0 -0.881665 0.251768 -1.296565 5 7 0 -2.100863 2.061813 0.695102 6 7 0 1.546230 -1.029832 0.246295 7 7 0 -1.783324 2.763936 -0.428284 8 7 0 -3.431124 3.812775 0.715487 9 7 0 8.647344 1.037873 -1.643442 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253538 12 6 0 -1.421190 0.808181 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554458 -0.941475 15 6 0 0.474557 -1.415536 0.869724 16 6 0 -3.985490 -0.887742 0.477580 17 6 0 -3.549153 -0.280407 -1.777047 18 6 0 2.658455 -1.001100 1.070191 19 6 0 -5.327561 -1.112581 0.206104 20 6 0 -4.888649 -0.493077 -2.102010 21 6 0 -3.084928 2.704283 1.356084 22 6 0 2.416298 -1.385633 2.367685 23 6 0 -5.756779 -0.905723 -1.099519 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611855 3.799154 -0.368140 26 6 0 5.139246 -0.613986 1.258926 27 6 0 4.010815 -0.107311 -0.819320 28 6 0 6.345897 -0.201138 0.711880 29 6 0 5.213353 0.307409 -1.376615 30 6 0 6.392706 0.264629 -0.614116 31 6 0 7.636227 0.691121 -1.182596 32 1 0 -1.540982 -2.026100 1.019274 33 1 0 -0.359505 1.019333 1.139402 34 1 0 -1.841208 0.425653 1.925554 35 1 0 -0.158878 -2.148437 -1.712446 36 1 0 -1.805014 -2.721177 -1.371826 37 1 0 -0.415315 -3.518359 -0.614486 38 1 0 -1.052803 1.212440 -1.364470 39 1 0 -2.850142 0.033521 -2.542590 40 1 0 -6.007877 -1.435810 0.984257 41 1 0 -5.258280 -0.344624 -3.109979 42 1 0 -3.504667 2.338142 2.282334 43 1 0 3.104592 -1.445434 3.197562 44 1 0 -2.617169 4.566073 -1.130042 45 1 0 5.127238 -0.977062 2.280995 46 1 0 3.098149 -0.075211 -1.402119 47 1 0 7.255156 -0.238572 1.301762 48 1 0 5.246848 0.665945 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245112 2.954564 0.000000 6 N 2.575860 5.338004 8.756420 3.149220 4.802185 7 N 6.021776 4.783941 6.616474 2.806758 1.362279 8 N 7.242199 5.020504 6.470798 4.819634 2.199063 9 N 9.388164 12.862914 15.851590 9.567669 11.047225 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743289 2.972530 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438880 5.672146 19 C 6.561746 2.344075 2.353298 4.887275 4.552744 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040744 3.852521 6.157226 4.231518 1.348350 22 C 1.725421 6.026380 10.193871 5.194648 5.923442 23 C 7.528234 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645589 11.182517 5.224102 6.603761 25 C 7.163259 5.423260 6.704746 4.054563 2.099989 26 C 4.729097 8.739251 12.489296 6.597835 7.739314 27 C 4.998042 8.070474 11.126629 4.928798 6.659668 28 C 6.106560 10.013473 13.596017 7.515093 8.744654 29 C 6.318790 9.433650 12.350868 6.095797 7.801775 30 C 6.798241 10.333818 13.540947 7.306324 8.779785 31 C 8.226543 11.725276 14.803643 8.529977 10.010768 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351902 3.896307 7.469961 2.606864 2.077617 34 H 3.478417 2.310725 6.369324 3.366453 2.063602 35 H 4.396068 4.981468 6.980446 2.540937 5.224347 36 H 4.792158 3.946028 5.489968 3.113942 5.218880 37 H 3.806422 4.633744 7.103607 3.859607 5.974480 38 H 5.276017 4.629981 6.438367 0.978157 2.462052 39 H 6.520611 4.506284 4.508743 2.339896 3.893333 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943784 3.474261 6.167608 4.903225 2.136897 43 H 2.457793 6.838929 11.153088 6.242428 6.757207 44 H 8.098456 6.428128 7.214905 4.653272 3.141503 45 H 4.459626 8.715982 12.724777 7.100414 7.999704 46 H 4.926664 7.452112 10.206562 3.994618 5.999578 47 H 6.805867 10.871021 14.588051 8.555676 9.653751 48 H 7.141063 9.908691 12.471246 6.240758 8.094132 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642120 12.615626 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460142 11.857894 1.542538 14 C 3.050990 5.430213 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953579 2.585483 17 C 5.533397 3.768996 4.793828 12.268262 2.560017 18 C 1.384441 6.012514 7.770597 6.883894 4.468700 19 C 6.874407 5.290695 5.302365 14.259847 3.879736 20 C 6.870976 4.801305 5.348179 13.630011 3.857804 21 C 6.051683 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532472 7.996596 7.796694 4.857185 23 C 7.427016 5.450256 5.564812 14.544833 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662788 4.163408 26 C 3.756077 7.885367 9.661407 4.843463 6.865988 27 C 2.839147 6.478349 8.550155 4.846445 5.619290 28 C 4.892883 8.727879 10.568900 3.518430 7.961455 29 C 4.227274 7.475784 9.559888 3.520947 6.910819 30 C 5.089623 8.551522 10.529236 2.596307 7.988909 31 C 6.487795 9.674373 11.654772 1.164033 9.306509 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426977 2.165717 34 H 4.051306 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330976 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283499 6.432212 8.038001 10.195576 3.518495 38 H 3.791743 1.953777 4.091989 9.705727 1.947463 39 H 5.313820 3.614354 5.023482 11.576242 2.721008 40 H 7.600917 6.122090 5.853165 15.093025 4.741138 41 H 7.618100 5.378657 5.937731 14.050922 4.728058 42 H 6.403145 3.239100 2.152896 12.836424 4.033930 43 H 3.363212 7.399815 8.747859 7.766867 5.879751 44 H 7.109314 2.106054 2.153127 11.815288 5.000955 45 H 4.119030 8.312107 9.931713 5.643786 7.164693 46 H 2.457035 5.730435 7.888732 5.664870 4.831863 47 H 5.859347 9.679991 11.443501 3.498818 8.942889 48 H 4.855040 7.596794 9.742381 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078228 5.360966 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194852 6.717956 8.379649 6.637381 4.749030 27 C 5.235701 5.800060 7.084975 5.411797 4.131518 28 C 7.387084 7.837548 9.481628 7.716452 5.997691 29 C 6.600335 7.063844 8.354741 6.686941 5.520033 30 C 7.569652 7.996583 9.478826 7.745895 6.328445 31 C 8.946678 9.316512 10.778633 9.055798 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650709 6.483478 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649760 43 H 4.968757 5.514321 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384088 6.907956 8.652037 6.940986 4.881740 46 H 4.579950 5.191960 6.236112 4.654893 3.720346 47 H 8.327716 8.744603 10.467181 8.689967 6.895536 48 H 7.060014 7.484287 8.597895 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352055 6.840909 4.573873 5.043305 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474392 9.299760 9.217418 25 C 4.956724 4.416601 7.272373 5.641805 5.158812 26 C 9.162219 9.209598 2.517896 10.531434 10.576824 27 C 8.138299 7.622356 2.489576 9.448139 8.999698 28 C 10.356828 10.203580 3.790191 11.719904 11.585259 29 C 9.459659 8.791325 3.771811 10.753244 10.159598 30 C 10.498891 10.024472 4.287609 11.829376 11.404250 31 C 11.845392 11.243219 5.719867 13.162129 12.614285 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632495 5.486136 5.771246 34 H 2.901652 4.138219 4.797315 4.180590 5.133443 35 H 4.585687 3.871392 4.122720 5.609734 5.026203 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830875 7.113642 4.420540 5.399415 43 H 7.614367 8.389061 2.218598 8.953258 9.637653 44 H 5.848150 4.977507 7.979139 6.432623 5.630217 45 H 9.289893 9.603791 2.749821 10.659567 10.943627 46 H 7.373698 6.661029 2.676362 8.640319 8.028288 47 H 11.289501 11.234497 4.665269 12.660535 12.614375 48 H 9.794316 8.868646 4.638838 11.035007 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723282 5.706253 7.934609 0.000000 26 C 8.868900 3.039610 11.152163 1.406588 9.066572 27 C 7.936435 3.785972 9.804176 1.406209 7.702194 28 C 9.889232 4.425659 12.257747 2.431607 9.869656 29 C 9.059476 4.970884 11.040483 2.431450 8.628047 30 C 9.982942 5.237014 12.215373 2.813406 9.676543 31 C 11.200039 6.645680 13.488122 4.245679 10.739944 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872676 6.152168 4.639151 3.882418 34 H 2.657685 4.647859 5.123995 6.047183 4.151559 35 H 6.444108 4.884759 5.766846 4.929725 6.572526 36 H 6.206068 5.795437 4.357347 6.425141 6.646284 37 H 7.052039 4.632483 5.965934 5.385467 7.644049 38 H 3.708980 5.719582 5.165676 5.633064 3.180316 39 H 4.731570 7.338950 3.378339 7.478496 4.354883 40 H 5.081560 8.537161 2.164755 10.008283 6.384888 41 H 5.827951 9.486183 2.145993 9.897102 5.629578 42 H 1.080824 6.995113 5.199192 8.199051 3.155421 43 H 7.676024 1.079824 9.863067 2.953294 8.538015 44 H 3.141000 8.543576 6.308616 8.499103 1.081058 45 H 9.046957 2.742925 11.397140 2.166785 9.472261 46 H 7.318723 4.048894 8.898937 2.148982 6.977390 47 H 10.750845 5.085910 13.248460 3.414307 10.791187 48 H 9.363710 5.911746 11.191084 3.414182 8.700768 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737446 4.919920 6.828963 6.155804 7.016891 34 H 7.088863 6.485719 8.300274 7.790066 8.618189 35 H 6.265278 4.727600 7.209814 5.916488 7.067706 36 H 7.719058 6.400111 8.782356 7.643941 8.757384 37 H 6.542034 5.591764 7.647037 6.848302 7.788462 38 H 6.968466 5.261098 7.813462 6.331188 7.543008 39 H 8.871365 7.075466 9.757754 8.151961 9.444716 40 H 11.180751 10.266059 12.418306 11.598643 12.618270 41 H 11.281332 9.550893 12.218188 10.634134 11.930884 42 H 9.191282 8.490168 10.293098 9.670349 10.518881 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628197 8.115863 10.317729 8.917068 9.997322 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903081 1.774250 38 H 8.706555 4.050764 2.605250 3.473452 3.495094 39 H 10.594620 4.317732 4.553259 4.597394 3.562721 40 H 13.977863 4.505864 6.160836 4.659637 6.480033 41 H 13.078834 5.804860 6.626886 6.134029 5.586658 42 H 11.782951 4.949544 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438741 5.937392 44 H 10.961303 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949217 7.117105 6.727757 46 H 4.607560 5.584859 4.428626 5.976748 3.873344 47 H 2.679847 8.980374 7.719570 9.141890 8.228058 48 H 2.681615 8.062939 6.639366 8.306980 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986717 6.178166 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227328 4.536300 5.386982 4.711028 43 H 6.827229 5.587349 6.720145 8.402113 9.377414 44 H 7.336353 8.394761 3.707972 4.753273 7.210393 45 H 8.027525 6.749956 7.501749 9.376932 11.219749 46 H 5.571630 4.981973 4.346247 6.057612 9.511347 47 H 9.767194 8.559505 8.845135 10.815273 13.320744 48 H 7.890363 7.263291 6.407489 8.122908 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916973 4.170808 9.359750 0.000000 45 H 11.718429 9.246640 2.269485 10.116193 0.000000 46 H 8.533422 7.937043 4.799438 7.367524 4.300682 47 H 13.268790 11.107419 4.719932 11.245492 2.456074 48 H 10.577499 10.065113 6.354234 8.869371 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061940853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 911. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000001082 -0.000000805 2 9 0.000000188 -0.000001121 -0.000000262 3 9 0.000000013 -0.000000005 -0.000000104 4 8 -0.000000114 0.000000568 0.000000238 5 7 -0.000000074 -0.000000512 0.000001015 6 7 0.000000145 0.000000042 -0.000000554 7 7 -0.000000399 -0.000000028 0.000001487 8 7 -0.000000372 -0.000000564 0.000001932 9 7 -0.000000085 0.000001551 0.000000022 10 6 -0.000000026 -0.000000027 -0.000000001 11 6 0.000000164 -0.000000222 -0.000000666 12 6 -0.000000059 -0.000000525 0.000000488 13 6 -0.000000006 -0.000000075 0.000000042 14 6 0.000000151 0.000000377 -0.000001046 15 6 0.000000037 -0.000000386 -0.000000589 16 6 0.000000151 -0.000000551 -0.000000226 17 6 -0.000000061 0.000000479 0.000000110 18 6 0.000000266 -0.000000279 -0.000000413 19 6 0.000000080 -0.000000576 -0.000000197 20 6 -0.000000032 0.000000520 0.000000053 21 6 -0.000000132 -0.000000975 0.000001426 22 6 0.000000204 -0.000000825 -0.000000769 23 6 -0.000000010 -0.000000036 -0.000000044 24 6 0.000000045 0.000000119 -0.000000457 25 6 -0.000000249 -0.000000057 0.000001806 26 6 0.000000078 -0.000000118 -0.000000512 27 6 -0.000000009 0.000000723 -0.000000151 28 6 0.000000078 0.000000274 -0.000000478 29 6 -0.000000054 0.000001096 -0.000000043 30 6 0.000000002 0.000000866 -0.000000186 31 6 -0.000000371 0.000001124 0.000000080 32 1 0.000000217 -0.000000614 -0.000000792 33 1 -0.000000050 -0.000000556 0.000000518 34 1 0.000000069 -0.000001042 0.000000329 35 1 0.000000103 0.000000755 -0.000000925 36 1 0.000000164 0.000000458 -0.000001095 37 1 0.000000285 0.000000230 -0.000001526 38 1 -0.000000173 0.000000473 0.000000649 39 1 -0.000000159 0.000000885 0.000000207 40 1 0.000000168 -0.000000983 -0.000000296 41 1 -0.000000137 0.000000930 0.000000158 42 1 -0.000000118 -0.000001366 0.000001303 43 1 0.000000252 -0.000001158 -0.000000809 44 1 -0.000000489 0.000000292 0.000002240 45 1 0.000000196 -0.000000599 -0.000000673 46 1 -0.000000085 0.000000925 -0.000000148 47 1 0.000000062 0.000000037 -0.000000448 48 1 -0.000000199 0.000001558 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000035 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= -1.91D-11 DEPred=-2.84D-12 R= 6.73D+00 Trust test= 6.73D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00119 0.00242 0.00316 0.00477 0.00613 Eigenvalues --- 0.00720 0.00958 0.01211 0.01416 0.01458 Eigenvalues --- 0.01750 0.01823 0.01917 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02131 Eigenvalues --- 0.02143 0.02150 0.02162 0.02191 0.02201 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02595 0.02861 0.03047 0.03808 Eigenvalues --- 0.04741 0.04889 0.05194 0.05525 0.05598 Eigenvalues --- 0.05610 0.05824 0.05968 0.06370 0.07168 Eigenvalues --- 0.07928 0.08083 0.08252 0.09414 0.12324 Eigenvalues --- 0.14096 0.15162 0.15272 0.15962 0.15996 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16091 0.16119 0.16339 0.17306 Eigenvalues --- 0.18147 0.18714 0.20134 0.20856 0.21957 Eigenvalues --- 0.22366 0.22725 0.23021 0.23962 0.24058 Eigenvalues --- 0.24180 0.24450 0.24828 0.24948 0.25033 Eigenvalues --- 0.25228 0.25611 0.25760 0.26196 0.26457 Eigenvalues --- 0.26898 0.27569 0.28310 0.29174 0.30640 Eigenvalues --- 0.31659 0.31987 0.33073 0.34266 0.34437 Eigenvalues --- 0.34535 0.34666 0.34729 0.34854 0.35198 Eigenvalues --- 0.35291 0.35438 0.35499 0.35534 0.35568 Eigenvalues --- 0.35647 0.35713 0.35776 0.36007 0.36129 Eigenvalues --- 0.36193 0.40498 0.40948 0.41817 0.41975 Eigenvalues --- 0.42436 0.42965 0.44017 0.44546 0.45450 Eigenvalues --- 0.45684 0.46171 0.46662 0.46934 0.47138 Eigenvalues --- 0.47311 0.48050 0.49127 0.49609 0.50811 Eigenvalues --- 0.51424 0.53086 0.53635 0.54846 0.59435 Eigenvalues --- 0.62343 0.63822 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.82668702D-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= 1.18765240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00001 -0.00001 -2.78592 D6 -0.70834 0.00000 0.00000 -0.00001 -0.00001 -0.70835 D7 1.41771 0.00000 0.00000 -0.00001 -0.00001 1.41770 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 0.00000 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3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.602244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798302 2.573606 2 9 0 -3.572331 -1.095897 1.759672 3 9 0 -7.055155 -1.116422 -1.391838 4 8 0 -0.881660 0.251764 -1.296562 5 7 0 -2.100867 2.061818 0.695092 6 7 0 1.546230 -1.029831 0.246302 7 7 0 -1.783329 2.763934 -0.428298 8 7 0 -3.431133 3.812777 0.715464 9 7 0 8.647341 1.037874 -1.643446 10 6 0 -1.568005 -0.225718 -0.156627 11 6 0 -0.895568 -1.586819 0.253551 12 6 0 -1.421192 0.808189 0.996139 13 6 0 -3.056805 -0.467988 -0.479437 14 6 0 -0.814544 -2.554462 -0.941455 15 6 0 0.474557 -1.415528 0.869736 16 6 0 -3.985491 -0.887738 0.477580 17 6 0 -3.549147 -0.280421 -1.777050 18 6 0 2.658456 -1.001095 1.070196 19 6 0 -5.327560 -1.112583 0.206102 20 6 0 -4.888641 -0.493096 -2.102015 21 6 0 -3.084934 2.704289 1.356068 22 6 0 2.416300 -1.385612 2.367694 23 6 0 -5.756774 -0.905736 -1.099524 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611863 3.799152 -0.368162 26 6 0 5.139262 -0.614066 1.258899 27 6 0 4.010800 -0.107237 -0.819293 28 6 0 6.345912 -0.201217 0.711852 29 6 0 5.213337 0.307484 -1.376589 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636225 0.691121 -1.182599 32 1 0 -1.540983 -2.026090 1.019289 33 1 0 -0.359508 1.019343 1.139400 34 1 0 -1.841209 0.425666 1.925554 35 1 0 -0.158877 -2.148446 -1.712429 36 1 0 -1.805013 -2.721185 -1.371804 37 1 0 -0.415313 -3.518360 -0.614459 38 1 0 -1.052804 1.212435 -1.364474 39 1 0 -2.850134 0.033501 -2.542593 40 1 0 -6.007878 -1.435806 0.984255 41 1 0 -5.258269 -0.344653 -3.109987 42 1 0 -3.504673 2.338153 2.282320 43 1 0 3.104593 -1.445397 3.197573 44 1 0 -2.617177 4.566066 -1.130068 45 1 0 5.127266 -0.977209 2.280944 46 1 0 3.098123 -0.075080 -1.402071 47 1 0 7.255184 -0.238712 1.301710 48 1 0 5.246820 0.666079 -2.399633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674960 4.289110 6.324006 0.000000 5 N 5.155354 3.642760 6.245115 2.954563 0.000000 6 N 2.575861 5.338007 8.756417 3.149217 4.802190 7 N 6.021773 4.783935 6.616474 2.806757 1.362279 8 N 7.242196 5.020497 6.470801 4.819634 2.199063 9 N 9.388162 12.862914 15.851583 9.567662 11.047225 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392894 2.404876 3.867849 12 C 3.743286 2.972529 6.414679 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126607 6.419972 2.829401 5.063887 15 C 1.768499 4.155894 7.867703 3.051563 4.330732 16 C 5.261371 1.363008 3.601369 3.752307 3.506993 17 C 6.304469 3.629592 3.624828 2.762168 3.700687 18 C 2.554216 6.269535 10.021435 4.438876 5.672151 19 C 6.561749 2.344075 2.353298 4.887276 4.552744 20 C 7.443157 4.124157 2.363614 4.154452 4.703518 21 C 6.040740 3.852514 6.157229 4.231517 1.348350 22 C 1.725421 6.026385 10.193871 5.194643 5.923442 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645593 11.182513 5.224098 6.603767 25 C 7.163256 5.423253 6.704747 4.054563 2.099989 26 C 4.729097 8.739267 12.489299 6.597845 7.739361 27 C 4.998041 8.070463 11.126618 4.928776 6.659627 28 C 6.106560 10.013487 13.596019 7.515100 8.744694 29 C 6.318788 9.433640 12.350856 6.095778 7.801739 30 C 6.798240 10.333820 13.540941 7.306318 8.779788 31 C 8.226541 11.725277 14.803636 8.529970 10.010769 32 H 2.780861 2.353677 6.086635 3.314587 4.138788 33 H 3.351897 3.896307 7.469963 2.606862 2.077618 34 H 3.478414 2.310725 6.369329 3.366453 2.063602 35 H 4.396069 4.981466 6.980437 2.540939 5.224347 36 H 4.792160 3.946025 5.489960 3.113947 5.218880 37 H 3.806424 4.633745 7.103600 3.859609 5.974479 38 H 5.276015 4.629978 6.438365 0.978157 2.462052 39 H 6.520609 4.506284 4.508743 2.339898 3.893337 40 H 6.955276 2.578507 2.616221 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774822 5.498993 42 H 5.943780 3.474253 6.167612 4.903224 2.136897 43 H 2.457794 6.838934 11.153089 6.242421 6.757202 44 H 8.098453 6.428121 7.214904 4.653272 3.141503 45 H 4.459626 8.716009 12.724783 7.100431 7.999783 46 H 4.926662 7.452089 10.206544 3.994575 5.999493 47 H 6.805867 10.871043 14.588056 8.555689 9.653813 48 H 7.141061 9.908673 12.471229 6.240729 8.094066 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642121 12.615628 0.000000 10 C 3.241514 3.009682 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411317 1.555438 13 C 4.693644 3.474143 4.460141 11.857890 1.542538 14 C 3.050987 5.430213 7.080512 10.145193 2.570352 15 C 1.298428 4.924515 6.527893 8.895485 2.577039 16 C 5.538377 4.359454 4.739066 12.953577 2.585483 17 C 5.533393 3.768997 4.793831 12.268254 2.560017 18 C 1.384440 6.012519 7.770604 6.883893 4.468700 19 C 6.874406 5.290692 5.302363 14.259844 3.879736 20 C 6.870971 4.801306 5.348184 13.630003 3.857804 21 C 6.051688 2.209456 1.326262 12.223760 3.629636 22 C 2.320325 6.532472 7.996597 7.796692 4.857184 23 C 7.427013 5.450256 5.564814 14.544827 4.347098 24 C 2.462242 6.700532 8.589664 5.409709 5.570159 25 C 6.402060 1.327313 1.358541 11.662790 4.163407 26 C 3.756074 7.885416 9.661466 4.843462 6.866001 27 C 2.839150 6.478304 8.550108 4.846444 5.619273 28 C 4.892881 8.727922 10.568953 3.518430 7.961466 29 C 4.227276 7.475743 9.559844 3.520946 6.910804 30 C 5.089623 8.551525 10.529241 2.596307 7.988907 31 C 6.487794 9.674374 11.654775 1.164033 9.306507 32 H 3.334806 5.009847 6.144700 10.967223 2.150546 33 H 2.937444 2.743819 4.173473 9.426977 2.165716 34 H 4.051310 3.318353 3.932517 11.096046 2.198731 35 H 2.827599 5.330977 7.220699 9.365195 2.846585 36 H 4.087759 5.565717 7.049369 11.111076 2.785711 37 H 3.283494 6.432211 8.037999 10.195576 3.518495 38 H 3.791746 1.953777 4.091989 9.705725 1.947463 39 H 5.313815 3.614357 5.023487 11.576233 2.721008 40 H 7.600917 6.122086 5.853161 15.093023 4.741139 41 H 7.618094 5.378659 5.937738 14.050911 4.728058 42 H 6.403149 3.239100 2.152896 12.836425 4.033928 43 H 3.363212 7.399810 8.747855 7.766863 5.879749 44 H 7.109319 2.106054 2.153128 11.815289 5.000954 45 H 4.119024 8.312188 9.931812 5.643786 7.164716 46 H 2.457041 5.730341 7.888635 5.664870 4.831829 47 H 5.859344 9.680058 11.443584 3.498817 8.942907 48 H 4.855044 7.596720 9.742299 3.503369 7.229677 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853120 4.508257 17 C 3.587687 3.661125 1.400493 3.653428 4.948145 18 C 3.693382 4.463465 5.945568 4.303653 2.231894 19 C 4.457545 4.424165 2.458007 4.874753 5.847799 20 C 4.763356 4.828572 2.447247 4.711093 6.200491 21 C 4.941910 2.548094 3.665134 6.171527 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091760 5.111420 2.804633 5.212382 6.554950 24 C 4.958615 5.569068 7.078227 5.360963 3.596194 25 C 5.686904 3.496408 4.291717 6.627777 6.184760 26 C 6.194848 6.717992 8.379658 6.637357 4.749027 27 C 5.235704 5.800028 7.084961 5.411818 4.131519 28 C 7.387081 7.837578 9.481636 7.716432 5.997690 29 C 6.600338 7.063818 8.354728 6.686960 5.520034 30 C 7.569651 7.996584 9.478823 7.745893 6.328445 31 C 8.946677 9.316512 10.778629 9.055797 7.742062 32 H 1.093561 2.836904 2.640374 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782072 1.089290 2.839062 4.260862 3.141261 35 H 2.173296 4.203745 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723345 38 H 3.237059 2.423142 2.761001 3.798055 3.772362 39 H 3.776797 3.894181 2.133264 3.661260 4.979684 40 H 5.166474 5.106207 3.433352 5.650705 6.483479 41 H 5.647082 5.736940 3.432412 5.415947 7.060473 42 H 5.131154 2.887204 3.962615 6.447263 5.649760 43 H 4.968757 5.514317 7.241447 5.806997 3.512378 44 H 6.537303 4.480265 5.094928 7.347583 7.024066 45 H 6.384080 6.908015 8.652054 6.940944 4.881735 46 H 4.579956 5.191895 6.236085 4.654939 3.720349 47 H 8.327711 8.744648 10.467195 8.689937 6.895534 48 H 7.060019 7.484240 8.597874 7.017001 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867352 0.000000 19 C 1.387590 2.790723 8.033402 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805969 4.352058 6.840916 4.573872 5.043310 22 C 6.693529 7.347578 1.374771 8.044526 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846104 1.474391 9.299760 9.217413 25 C 4.956720 4.416603 7.272379 5.641802 5.158814 26 C 9.162231 9.209602 2.517896 10.531442 10.576825 27 C 8.138287 7.622341 2.489575 9.448128 8.999684 28 C 10.356837 10.203583 3.790191 11.719912 11.585259 29 C 9.459648 8.791310 3.771810 10.753233 10.159584 30 C 10.498890 10.024465 4.287608 11.829374 11.404243 31 C 11.845390 11.243212 5.719866 13.162126 12.614277 32 H 2.750438 3.859999 4.323020 3.979187 4.826948 33 H 4.150026 4.513187 3.632501 5.486137 5.771247 34 H 2.901655 4.138222 4.797319 4.180594 5.133447 35 H 4.585684 3.871385 4.122716 5.609729 5.026194 36 H 3.396503 3.027137 5.370720 4.181594 3.873803 37 H 4.567154 4.653685 4.315408 5.530937 5.601403 38 H 4.050252 2.937782 4.959918 5.113311 4.262212 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155725 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727552 4.830879 7.113648 4.420540 5.399420 43 H 7.614370 8.389058 2.218597 8.953260 9.637650 44 H 5.848145 4.977508 7.979144 6.432618 5.630218 45 H 9.289912 9.603800 2.749819 10.659582 10.943633 46 H 7.373675 6.661003 2.676362 8.640299 8.028266 47 H 11.289517 11.234503 4.665269 12.660547 12.614379 48 H 9.794298 8.868625 4.638838 11.034990 10.205873 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808638 2.546141 9.845981 0.000000 25 C 2.096542 7.723283 5.706253 7.934617 0.000000 26 C 8.868953 3.039611 11.152168 1.406588 9.066628 27 C 7.936392 3.785969 9.804164 1.406209 7.702146 28 C 9.889279 4.425659 12.257751 2.431607 9.869706 29 C 9.059437 4.970880 11.040472 2.431449 8.628002 30 C 9.982946 5.237012 12.215368 2.813405 9.676548 31 C 11.200042 6.645677 13.488116 4.245678 10.739947 32 H 4.987353 4.229480 4.849480 5.704779 6.083193 33 H 3.211532 3.872676 6.152170 4.639158 3.882419 34 H 2.657685 4.647860 5.124000 6.047188 4.151559 35 H 6.444107 4.884758 5.766839 4.929721 6.572527 36 H 6.206066 5.795437 4.357340 6.425137 6.646284 37 H 7.052037 4.632482 5.965929 5.385461 7.644048 38 H 3.708980 5.719581 5.165673 5.633066 3.180316 39 H 4.731575 7.338946 3.378339 7.478490 4.354888 40 H 5.081558 8.537166 2.164755 10.008285 6.384884 41 H 5.827957 9.486179 2.145993 9.897095 5.629582 42 H 1.080824 6.995115 5.199196 8.199059 3.155421 43 H 7.676020 1.079824 9.863068 2.953293 8.538010 44 H 3.141001 8.543576 6.308615 8.499111 1.081058 45 H 9.047047 2.742929 11.397150 2.166785 9.472354 46 H 7.318635 4.048889 8.898917 2.148982 6.977290 47 H 10.750919 5.085912 13.248468 3.414307 10.791266 48 H 9.363638 5.911742 11.191067 3.414182 8.700684 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832050 6.155053 8.101099 7.537018 8.417768 33 H 5.737489 4.919883 6.828998 6.155773 7.016893 34 H 7.088897 6.485691 8.300302 7.790041 8.618190 35 H 6.265253 4.727624 7.209794 5.916508 7.067704 36 H 7.719036 6.400130 8.782337 7.643958 8.757382 37 H 6.541995 5.591796 7.647006 6.848330 7.788460 38 H 6.968492 5.261068 7.813485 6.331162 7.543008 39 H 8.871367 7.075449 9.757755 8.151945 9.444708 40 H 11.180761 10.266050 12.418315 11.598634 12.618269 41 H 11.281330 9.550878 12.218185 10.634119 11.930875 42 H 9.191333 8.490128 10.293143 9.670312 10.518885 43 H 2.930776 4.329792 4.270006 5.333138 5.316470 44 H 9.628254 8.115813 10.317782 8.917020 9.997326 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332536 3.268787 0.000000 34 H 9.977617 2.631075 1.779306 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103284 2.482567 4.865170 4.903080 1.774249 38 H 8.706553 4.050764 2.605250 3.473453 3.495096 39 H 10.594611 4.317731 4.553260 4.597397 3.562714 40 H 13.977862 4.505864 6.160837 4.659641 6.480028 41 H 13.078824 5.804857 6.626887 6.134033 5.586648 42 H 11.782954 4.949539 3.596887 2.559687 6.876186 43 H 6.654796 5.163671 4.723454 5.438738 5.937393 44 H 10.961305 7.016726 4.777740 5.204024 7.174054 45 H 4.590679 6.867131 5.949289 7.117164 6.727715 46 H 4.607560 5.584866 4.428549 5.976691 3.873398 47 H 2.679846 8.980370 7.719623 9.141934 8.228027 48 H 2.681615 8.062945 6.639312 8.306937 6.133137 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170382 4.718239 2.451172 0.000000 40 H 4.986711 6.178163 6.089538 4.956699 0.000000 41 H 4.538079 6.305102 4.812200 2.502808 4.302947 42 H 6.468258 7.227325 4.536300 5.386987 4.711027 43 H 6.827230 5.587352 6.720141 8.402108 9.377419 44 H 7.336353 8.394761 3.707971 4.753277 7.210388 45 H 8.027486 6.749889 7.501792 9.376938 11.219766 46 H 5.571672 4.982041 4.346182 6.057585 9.511329 47 H 9.767165 8.559458 8.845170 10.815277 13.320759 48 H 7.890395 7.263341 6.407442 8.122885 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272920 0.000000 43 H 10.532541 7.670419 0.000000 44 H 5.916976 4.170809 9.359744 0.000000 45 H 11.718431 9.246730 2.269497 10.116289 0.000000 46 H 8.533401 7.936961 4.799431 7.367420 4.300681 47 H 13.268791 11.107491 4.719935 11.245575 2.456076 48 H 10.577479 10.065046 6.354226 8.869280 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065140662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3379 1650. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001120 -0.000000725 2 9 0.000000147 -0.000001115 -0.000000202 3 9 -0.000000109 -0.000000011 -0.000000156 4 8 -0.000000182 0.000000417 0.000000130 5 7 -0.000000472 -0.000000399 0.000001192 6 7 -0.000000179 -0.000000194 -0.000000187 7 7 -0.000000099 0.000000150 0.000001201 8 7 -0.000000300 -0.000000801 0.000001881 9 7 -0.000000367 0.000001462 0.000000156 10 6 0.000000052 -0.000000198 0.000000182 11 6 0.000000175 -0.000000160 -0.000000611 12 6 0.000000047 -0.000000696 0.000000294 13 6 0.000000023 -0.000000053 -0.000000096 14 6 0.000000180 0.000000332 -0.000001084 15 6 0.000000390 -0.000000158 -0.000001005 16 6 0.000000225 -0.000000560 -0.000000108 17 6 -0.000000126 0.000000532 0.000000046 18 6 0.000000224 -0.000000058 -0.000000565 19 6 -0.000000192 -0.000000576 -0.000000385 20 6 -0.000000138 0.000000495 0.000000072 21 6 -0.000000046 -0.000000735 0.000001422 22 6 0.000000206 -0.000000966 -0.000000728 23 6 0.000000318 -0.000000007 0.000000128 24 6 0.000000039 0.000000100 -0.000000426 25 6 -0.000000389 -0.000000168 0.000002061 26 6 0.000000174 -0.000000057 -0.000000588 27 6 -0.000000082 0.000000711 -0.000000238 28 6 -0.000000126 0.000000226 -0.000000391 29 6 -0.000000073 0.000001036 0.000000006 30 6 -0.000000080 0.000000850 -0.000000136 31 6 0.000000177 0.000001301 -0.000000205 32 1 0.000000290 -0.000000638 -0.000000751 33 1 -0.000000045 -0.000000492 0.000000531 34 1 -0.000000023 -0.000001040 0.000000357 35 1 0.000000079 0.000000763 -0.000000894 36 1 0.000000152 0.000000437 -0.000001126 37 1 0.000000270 0.000000209 -0.000001550 38 1 -0.000000136 0.000000625 0.000000632 39 1 -0.000000088 0.000000903 0.000000215 40 1 0.000000238 -0.000000984 -0.000000267 41 1 -0.000000133 0.000000931 0.000000174 42 1 -0.000000145 -0.000001303 0.000001309 43 1 0.000000381 -0.000001182 -0.000000735 44 1 -0.000000491 0.000000259 0.000002262 45 1 0.000000185 -0.000000581 -0.000000565 46 1 -0.000000066 0.000000896 -0.000000157 47 1 0.000000097 0.000000069 -0.000000406 48 1 -0.000000194 0.000001547 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000056 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= 7.32D-11 DEPred=-1.60D-11 R=-4.57D+00 Trust test=-4.57D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00144 0.00242 0.00318 0.00479 0.00594 Eigenvalues --- 0.00725 0.00958 0.01208 0.01418 0.01458 Eigenvalues --- 0.01750 0.01820 0.01916 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02378 Eigenvalues --- 0.02445 0.02595 0.02859 0.03045 0.03808 Eigenvalues --- 0.04742 0.04899 0.05200 0.05525 0.05589 Eigenvalues --- 0.05614 0.05827 0.05940 0.06363 0.07131 Eigenvalues --- 0.07946 0.08083 0.08259 0.09416 0.12339 Eigenvalues --- 0.14071 0.15108 0.15276 0.15960 0.15993 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16016 Eigenvalues --- 0.16020 0.16092 0.16114 0.16335 0.17304 Eigenvalues --- 0.18172 0.18740 0.20055 0.20581 0.21961 Eigenvalues --- 0.22370 0.22724 0.23043 0.23943 0.24078 Eigenvalues --- 0.24165 0.24453 0.24821 0.24932 0.25027 Eigenvalues --- 0.25231 0.25584 0.25756 0.26179 0.26467 Eigenvalues --- 0.26890 0.27526 0.28302 0.29201 0.30642 Eigenvalues --- 0.31676 0.31988 0.32927 0.34231 0.34439 Eigenvalues --- 0.34536 0.34665 0.34731 0.34856 0.35196 Eigenvalues --- 0.35282 0.35438 0.35496 0.35534 0.35576 Eigenvalues --- 0.35646 0.35712 0.35776 0.36012 0.36096 Eigenvalues --- 0.36211 0.40481 0.40972 0.41842 0.41982 Eigenvalues --- 0.42419 0.42973 0.43874 0.44560 0.45446 Eigenvalues --- 0.45683 0.46159 0.46612 0.46881 0.47132 Eigenvalues --- 0.47261 0.48028 0.49073 0.49522 0.50824 Eigenvalues --- 0.51426 0.53044 0.53635 0.54807 0.59331 Eigenvalues --- 0.62466 0.63807 1.25561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.64044858D-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= 1.43671035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.758084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798327 2.573592 2 9 0 -3.572327 -1.095910 1.759669 3 9 0 -7.055163 -1.116403 -1.391829 4 8 0 -0.881665 0.251766 -1.296565 5 7 0 -2.100863 2.061813 0.695100 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783323 2.763935 -0.428287 8 7 0 -3.431124 3.812775 0.715483 9 7 0 8.647343 1.037876 -1.643441 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253539 12 6 0 -1.421190 0.808181 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554460 -0.941473 15 6 0 0.474557 -1.415536 0.869725 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549153 -0.280408 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327562 -1.112581 0.206105 20 6 0 -4.888650 -0.493078 -2.102009 21 6 0 -3.084927 2.704284 1.356081 22 6 0 2.416299 -1.385633 2.367685 23 6 0 -5.756780 -0.905723 -1.099518 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368144 26 6 0 5.139248 -0.613994 1.258924 27 6 0 4.010813 -0.107303 -0.819317 28 6 0 6.345898 -0.201145 0.711878 29 6 0 5.213351 0.307418 -1.376612 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636226 0.691123 -1.182596 32 1 0 -1.540982 -2.026100 1.019275 33 1 0 -0.359505 1.019333 1.139401 34 1 0 -1.841208 0.425654 1.925553 35 1 0 -0.158878 -2.148439 -1.712444 36 1 0 -1.805014 -2.721178 -1.371824 37 1 0 -0.415315 -3.518360 -0.614484 38 1 0 -1.052803 1.212438 -1.364471 39 1 0 -2.850142 0.033518 -2.542590 40 1 0 -6.007877 -1.435809 0.984258 41 1 0 -5.258281 -0.344625 -3.109979 42 1 0 -3.504666 2.338145 2.282332 43 1 0 3.104593 -1.445433 3.197562 44 1 0 -2.617168 4.566072 -1.130046 45 1 0 5.127241 -0.977077 2.280990 46 1 0 3.098146 -0.075198 -1.402114 47 1 0 7.255159 -0.238585 1.301757 48 1 0 5.246844 0.665960 -2.399674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245111 2.954564 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802185 7 N 6.021777 4.783941 6.616474 2.806758 1.362279 8 N 7.242201 5.020504 6.470797 4.819634 2.199063 9 N 9.388163 12.862913 15.851590 9.567668 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498438 11 C 2.854354 3.110380 6.392898 2.404876 3.867850 12 C 3.743290 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126609 6.419979 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269531 10.021438 4.438881 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552744 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040745 3.852521 6.157225 4.231518 1.348350 22 C 1.725421 6.026381 10.193871 5.194648 5.923443 23 C 7.528235 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645589 11.182517 5.224102 6.603761 25 C 7.163261 5.423260 6.704745 4.054563 2.099989 26 C 4.729097 8.739252 12.489297 6.597837 7.739318 27 C 4.998042 8.070473 11.126629 4.928796 6.659662 28 C 6.106560 10.013474 13.596018 7.515094 8.744657 29 C 6.318789 9.433649 12.350867 6.095796 7.801770 30 C 6.798241 10.333818 13.540947 7.306323 8.779784 31 C 8.226543 11.725276 14.803643 8.529976 10.010766 32 H 2.780858 2.353678 6.086637 3.314587 4.138791 33 H 3.351903 3.896308 7.469961 2.606865 2.077617 34 H 3.478419 2.310725 6.369324 3.366454 2.063602 35 H 4.396068 4.981468 6.980447 2.540937 5.224347 36 H 4.792158 3.946028 5.489969 3.113942 5.218880 37 H 3.806421 4.633745 7.103608 3.859607 5.974480 38 H 5.276017 4.629981 6.438367 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943786 3.474261 6.167607 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242428 6.757208 44 H 8.098457 6.428128 7.214904 4.653272 3.141503 45 H 4.459626 8.715984 12.724778 7.100416 7.999711 46 H 4.926664 7.452110 10.206561 3.994614 5.999568 47 H 6.805866 10.871023 14.588052 8.555677 9.653756 48 H 7.141063 9.908689 12.471245 6.240756 8.094123 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642118 12.615623 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857894 1.542539 14 C 3.050990 5.430213 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359458 4.739069 12.953579 2.585484 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770597 6.883894 4.468700 19 C 6.874407 5.290695 5.302365 14.259847 3.879737 20 C 6.870976 4.801305 5.348178 13.630011 3.857804 21 C 6.051683 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532473 7.996598 7.796694 4.857185 23 C 7.427016 5.450256 5.564811 14.544833 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662786 4.163408 26 C 3.756077 7.885371 9.661412 4.843463 6.865989 27 C 2.839148 6.478343 8.550149 4.846444 5.619288 28 C 4.892883 8.727881 10.568904 3.518430 7.961456 29 C 4.227274 7.475778 9.559882 3.520946 6.910818 30 C 5.089623 8.551520 10.529235 2.596307 7.988909 31 C 6.487794 9.674371 11.654770 1.164033 9.306509 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051306 3.318353 3.932517 11.096046 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111077 2.785710 37 H 3.283500 6.432212 8.038001 10.195577 3.518495 38 H 3.791743 1.953777 4.091989 9.705726 1.947464 39 H 5.313820 3.614354 5.023481 11.576241 2.721008 40 H 7.600917 6.122090 5.853164 15.093024 4.741138 41 H 7.618100 5.378657 5.937730 14.050922 4.728058 42 H 6.403145 3.239101 2.152896 12.836422 4.033930 43 H 3.363211 7.399816 8.747861 7.766866 5.879752 44 H 7.109314 2.106054 2.153127 11.815285 5.000955 45 H 4.119030 8.312114 9.931722 5.643786 7.164696 46 H 2.457036 5.730424 7.888721 5.664870 4.831860 47 H 5.859346 9.679997 11.443508 3.498818 8.942891 48 H 4.855040 7.596784 9.742370 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693382 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874759 5.847800 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212389 6.554951 24 C 4.958616 5.569063 7.078229 5.360967 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717959 8.379650 6.637379 4.749029 27 C 5.235702 5.800056 7.084974 5.411800 4.131518 28 C 7.387084 7.837550 9.481629 7.716450 5.997691 29 C 6.600336 7.063841 8.354740 6.686944 5.520033 30 C 7.569652 7.996582 9.478826 7.745895 6.328445 31 C 8.946678 9.316511 10.778633 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260864 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166475 5.106206 3.433351 5.650710 6.483478 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649761 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907961 8.652039 6.940982 4.881739 46 H 4.579951 5.191953 6.236110 4.654899 3.720347 47 H 8.327716 8.744606 10.467183 8.689964 6.895536 48 H 7.060015 7.484281 8.597893 7.016972 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352054 6.840910 4.573872 5.043304 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217418 25 C 4.956724 4.416600 7.272373 5.641805 5.158811 26 C 9.162220 9.209599 2.517896 10.531435 10.576824 27 C 8.138298 7.622355 2.489576 9.448138 8.999697 28 C 10.356829 10.203581 3.790191 11.719905 11.585260 29 C 9.459658 8.791324 3.771811 10.753243 10.159597 30 C 10.498891 10.024472 4.287608 11.829376 11.404250 31 C 11.845392 11.243219 5.719867 13.162129 12.614284 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133442 35 H 4.585688 3.871393 4.122720 5.609735 5.026203 36 H 3.396507 3.027142 5.370723 4.181601 3.873811 37 H 4.567156 4.653690 4.315414 5.530941 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727554 4.830875 7.113642 4.420540 5.399414 43 H 7.614368 8.389061 2.218597 8.953258 9.637653 44 H 5.848149 4.977507 7.979139 6.432622 5.630216 45 H 9.289895 9.603792 2.749820 10.659569 10.943628 46 H 7.373696 6.661027 2.676363 8.640318 8.028287 47 H 11.289502 11.234498 4.665269 12.660536 12.614375 48 H 9.794314 8.868645 4.638838 11.035006 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706253 7.934609 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066577 27 C 7.936429 3.785972 9.804175 1.406209 7.702187 28 C 9.889235 4.425659 12.257748 2.431607 9.869659 29 C 9.059470 4.970883 11.040483 2.431449 8.628040 30 C 9.982940 5.237014 12.215373 2.813405 9.676542 31 C 11.200037 6.645679 13.488122 4.245679 10.739942 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872678 6.152168 4.639151 3.882418 34 H 2.657685 4.647860 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766847 4.929725 6.572526 36 H 6.206068 5.795437 4.357348 6.425141 6.646284 37 H 7.052039 4.632482 5.965935 5.385467 7.644049 38 H 3.708980 5.719583 5.165676 5.633063 3.180316 39 H 4.731569 7.338950 3.378339 7.478496 4.354883 40 H 5.081560 8.537162 2.164755 10.008283 6.384888 41 H 5.827950 9.486183 2.145993 9.897102 5.629577 42 H 1.080824 6.995115 5.199192 8.199051 3.155421 43 H 7.676025 1.079824 9.863068 2.953294 8.538016 44 H 3.141000 8.543577 6.308615 8.499102 1.081058 45 H 9.046965 2.742926 11.397141 2.166785 9.472269 46 H 7.318713 4.048893 8.898935 2.148982 6.977378 47 H 10.750851 5.085910 13.248461 3.414307 10.791193 48 H 9.363700 5.911746 11.191083 3.414182 8.700757 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737449 4.919915 6.828966 6.155800 7.016890 34 H 7.088866 6.485715 8.300276 7.790063 8.618188 35 H 6.265276 4.727603 7.209813 5.916491 7.067706 36 H 7.719056 6.400113 8.782354 7.643943 8.757384 37 H 6.542031 5.591769 7.647035 6.848306 7.788463 38 H 6.968468 5.261094 7.813463 6.331184 7.543008 39 H 8.871366 7.075465 9.757755 8.151960 9.444716 40 H 11.180752 10.266059 12.418307 11.598643 12.618270 41 H 11.281333 9.550893 12.218189 10.634134 11.930884 42 H 9.191286 8.490163 10.293101 9.670344 10.518880 43 H 2.930773 4.329797 4.270004 5.333143 5.316473 44 H 9.628201 8.115856 10.317732 8.917060 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268789 0.000000 34 H 9.977616 2.631079 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706554 4.050764 2.605250 3.473452 3.495094 39 H 10.594619 4.317732 4.553258 4.597393 3.562721 40 H 13.977863 4.505865 6.160836 4.659637 6.480034 41 H 13.078834 5.804860 6.626886 6.134028 5.586659 42 H 11.782949 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723460 5.438742 5.937392 44 H 10.961300 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867137 5.949223 7.117111 6.727753 46 H 4.607560 5.584860 4.428617 5.976742 3.873350 47 H 2.679847 8.980373 7.719574 9.141893 8.228055 48 H 2.681615 8.062939 6.639359 8.306974 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986718 6.178167 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711028 43 H 6.827229 5.587349 6.720146 8.402113 9.377415 44 H 7.336352 8.394761 3.707972 4.753272 7.210393 45 H 8.027521 6.749949 7.501753 9.376933 11.219750 46 H 5.571635 4.981981 4.346240 6.057610 9.511346 47 H 9.767192 8.559502 8.845138 10.815274 13.320746 48 H 7.890367 7.263298 6.407483 8.122906 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670425 0.000000 44 H 5.916972 4.170808 9.359751 0.000000 45 H 11.718430 9.246649 2.269486 10.116202 0.000000 46 H 8.533421 7.937033 4.799438 7.367512 4.300682 47 H 13.268791 11.107425 4.719931 11.245499 2.456074 48 H 10.577498 10.065104 6.354233 8.869359 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061884879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3432 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 569. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000001101 -0.000000753 2 9 0.000000219 -0.000001130 -0.000000251 3 9 0.000000050 -0.000000001 -0.000000094 4 8 -0.000000112 0.000000595 0.000000271 5 7 -0.000000032 -0.000000598 0.000001014 6 7 0.000000180 0.000000107 -0.000000552 7 7 -0.000000419 -0.000000018 0.000001503 8 7 -0.000000306 -0.000000609 0.000001889 9 7 -0.000000104 0.000001548 0.000000033 10 6 0.000000007 0.000000006 -0.000000078 11 6 0.000000156 -0.000000215 -0.000000651 12 6 -0.000000047 -0.000000534 0.000000522 13 6 -0.000000020 -0.000000088 0.000000132 14 6 0.000000131 0.000000389 -0.000001024 15 6 0.000000052 -0.000000399 -0.000000623 16 6 0.000000145 -0.000000537 -0.000000300 17 6 -0.000000073 0.000000466 0.000000091 18 6 0.000000247 -0.000000335 -0.000000441 19 6 0.000000111 -0.000000575 -0.000000183 20 6 0.000000009 0.000000530 0.000000047 21 6 -0.000000194 -0.000000919 0.000001476 22 6 0.000000200 -0.000000785 -0.000000801 23 6 -0.000000103 -0.000000051 -0.000000052 24 6 -0.000000002 0.000000112 -0.000000473 25 6 -0.000000298 0.000000032 0.000001780 26 6 0.000000037 -0.000000128 -0.000000510 27 6 -0.000000007 0.000000709 -0.000000091 28 6 0.000000116 0.000000266 -0.000000444 29 6 -0.000000132 0.000001105 -0.000000085 30 6 -0.000000059 0.000000836 -0.000000137 31 6 -0.000000226 0.000001168 0.000000014 32 1 0.000000184 -0.000000609 -0.000000795 33 1 -0.000000058 -0.000000566 0.000000511 34 1 0.000000078 -0.000001047 0.000000330 35 1 0.000000114 0.000000758 -0.000000935 36 1 0.000000160 0.000000459 -0.000001096 37 1 0.000000293 0.000000226 -0.000001522 38 1 -0.000000176 0.000000437 0.000000662 39 1 -0.000000170 0.000000883 0.000000205 40 1 0.000000161 -0.000000981 -0.000000300 41 1 -0.000000136 0.000000931 0.000000157 42 1 -0.000000103 -0.000001394 0.000001293 43 1 0.000000235 -0.000001161 -0.000000797 44 1 -0.000000480 0.000000288 0.000002234 45 1 0.000000203 -0.000000586 -0.000000677 46 1 -0.000000084 0.000000914 -0.000000153 47 1 0.000000074 0.000000052 -0.000000450 48 1 -0.000000177 0.000001551 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002234 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -8.32D-11 DEPred=-1.76D-11 R= 4.73D+00 Trust test= 4.73D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00130 0.00243 0.00318 0.00477 0.00607 Eigenvalues --- 0.00724 0.00958 0.01212 0.01419 0.01458 Eigenvalues --- 0.01750 0.01827 0.01918 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02131 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02380 Eigenvalues --- 0.02445 0.02595 0.02860 0.03053 0.03808 Eigenvalues --- 0.04740 0.04890 0.05202 0.05526 0.05605 Eigenvalues --- 0.05624 0.05834 0.05958 0.06369 0.07165 Eigenvalues --- 0.07932 0.08084 0.08253 0.09417 0.12325 Eigenvalues --- 0.14083 0.15157 0.15265 0.15965 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16016 Eigenvalues --- 0.16020 0.16093 0.16117 0.16338 0.17308 Eigenvalues --- 0.18164 0.18717 0.20299 0.20737 0.21959 Eigenvalues --- 0.22370 0.22725 0.23023 0.23958 0.24062 Eigenvalues --- 0.24192 0.24454 0.24839 0.24954 0.25042 Eigenvalues --- 0.25234 0.25607 0.25759 0.26192 0.26455 Eigenvalues --- 0.26897 0.27571 0.28302 0.29171 0.30642 Eigenvalues --- 0.31659 0.31988 0.32967 0.34283 0.34440 Eigenvalues --- 0.34535 0.34666 0.34733 0.34860 0.35198 Eigenvalues --- 0.35279 0.35438 0.35500 0.35535 0.35575 Eigenvalues --- 0.35648 0.35712 0.35776 0.36015 0.36120 Eigenvalues --- 0.36190 0.40500 0.40949 0.41839 0.41968 Eigenvalues --- 0.42470 0.42964 0.43982 0.44546 0.45436 Eigenvalues --- 0.45674 0.46165 0.46631 0.46945 0.47145 Eigenvalues --- 0.47291 0.48060 0.49111 0.49601 0.50825 Eigenvalues --- 0.51424 0.53073 0.53643 0.54836 0.59386 Eigenvalues --- 0.62309 0.63811 1.25506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.35987480D-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= 1.29807884D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 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0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.888652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798308 2.573602 2 9 0 -3.572329 -1.095903 1.759671 3 9 0 -7.055158 -1.116418 -1.391834 4 8 0 -0.881662 0.251765 -1.296563 5 7 0 -2.100865 2.061817 0.695094 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783326 2.763934 -0.428295 8 7 0 -3.431128 3.812778 0.715469 9 7 0 8.647341 1.037875 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895568 -1.586820 0.253548 12 6 0 -1.421192 0.808187 0.996139 13 6 0 -3.056805 -0.467988 -0.479437 14 6 0 -0.814544 -2.554461 -0.941461 15 6 0 0.474557 -1.415530 0.869733 16 6 0 -3.985490 -0.887740 0.477580 17 6 0 -3.549149 -0.280417 -1.777049 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327560 -1.112584 0.206103 20 6 0 -4.888644 -0.493091 -2.102013 21 6 0 -3.084932 2.704289 1.356071 22 6 0 2.416299 -1.385617 2.367692 23 6 0 -5.756776 -0.905733 -1.099522 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611858 3.799153 -0.368157 26 6 0 5.139258 -0.614046 1.258906 27 6 0 4.010803 -0.107256 -0.819300 28 6 0 6.345908 -0.201197 0.711859 29 6 0 5.213341 0.307466 -1.376595 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636225 0.691122 -1.182598 32 1 0 -1.540983 -2.026093 1.019285 33 1 0 -0.359508 1.019340 1.139401 34 1 0 -1.841210 0.425662 1.925554 35 1 0 -0.158878 -2.148444 -1.712434 36 1 0 -1.805013 -2.721183 -1.371810 37 1 0 -0.415313 -3.518360 -0.614467 38 1 0 -1.052803 1.212436 -1.364473 39 1 0 -2.850138 0.033507 -2.542592 40 1 0 -6.007877 -1.435809 0.984256 41 1 0 -5.258273 -0.344645 -3.109984 42 1 0 -3.504672 2.338151 2.282323 43 1 0 3.104592 -1.445407 3.197570 44 1 0 -2.617171 4.566069 -1.130062 45 1 0 5.127259 -0.977172 2.280957 46 1 0 3.098129 -0.075113 -1.402082 47 1 0 7.255177 -0.238677 1.301724 48 1 0 5.246826 0.666046 -2.399645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155355 3.642763 6.245114 2.954563 0.000000 6 N 2.575861 5.338006 8.756418 3.149218 4.802188 7 N 6.021773 4.783939 6.616476 2.806757 1.362279 8 N 7.242197 5.020502 6.470802 4.819633 2.199063 9 N 9.388162 12.862913 15.851585 9.567664 11.047224 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392895 2.404876 3.867849 12 C 3.743287 2.972529 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126606 6.419974 2.829400 5.063887 15 C 1.768499 4.155892 7.867704 3.051563 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269533 10.021436 4.438878 5.672149 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703517 21 C 6.040742 3.852519 6.157229 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194644 5.923441 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645591 11.182514 5.224099 6.603765 25 C 7.163257 5.423258 6.704749 4.054563 2.099989 26 C 4.729097 8.739262 12.489299 6.597843 7.739348 27 C 4.998041 8.070465 11.126621 4.928782 6.659636 28 C 6.106560 10.013483 13.596018 7.515098 8.744683 29 C 6.318788 9.433642 12.350859 6.095783 7.801747 30 C 6.798240 10.333819 13.540943 7.306320 8.779786 31 C 8.226542 11.725276 14.803638 8.529972 10.010767 32 H 2.780860 2.353676 6.086635 3.314587 4.138789 33 H 3.351898 3.896307 7.469963 2.606863 2.077617 34 H 3.478415 2.310725 6.369327 3.366453 2.063602 35 H 4.396070 4.981466 6.980440 2.540938 5.224346 36 H 4.792160 3.946025 5.489962 3.113946 5.218880 37 H 3.806424 4.633744 7.103602 3.859608 5.974480 38 H 5.276015 4.629980 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339898 3.893335 40 H 6.955274 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774822 5.498991 42 H 5.943782 3.474258 6.167611 4.903224 2.136897 43 H 2.457794 6.838931 11.153089 6.242423 6.757203 44 H 8.098453 6.428126 7.214908 4.653271 3.141503 45 H 4.459626 8.716001 12.724782 7.100427 7.999763 46 H 4.926662 7.452094 10.206549 3.994586 5.999513 47 H 6.805867 10.871036 14.588055 8.555686 9.653797 48 H 7.141061 9.908676 12.471234 6.240736 8.094081 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263519 0.000000 9 N 7.633631 10.642118 12.615624 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411316 1.555437 13 C 4.693644 3.474145 4.460142 11.857891 1.542538 14 C 3.050988 5.430213 7.080513 10.145193 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359457 4.739069 12.953577 2.585483 17 C 5.533394 3.768998 4.793831 12.268256 2.560017 18 C 1.384441 6.012516 7.770601 6.883893 4.468700 19 C 6.874406 5.290695 5.302367 14.259845 3.879736 20 C 6.870973 4.801307 5.348183 13.630005 3.857804 21 C 6.051686 2.209456 1.326262 12.223758 3.629637 22 C 2.320325 6.532470 7.996596 7.796693 4.857184 23 C 7.427014 5.450258 5.564816 14.544829 4.347099 24 C 2.462241 6.700529 8.589660 5.409709 5.570159 25 C 6.402058 1.327313 1.358541 11.662786 4.163408 26 C 3.756075 7.885402 9.661450 4.843462 6.865998 27 C 2.839149 6.478313 8.550118 4.846444 5.619277 28 C 4.892881 8.727909 10.568937 3.518430 7.961463 29 C 4.227275 7.475751 9.559853 3.520946 6.910808 30 C 5.089623 8.551522 10.529238 2.596307 7.988908 31 C 6.487794 9.674371 11.654771 1.164033 9.306507 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426977 2.165716 34 H 4.051309 3.318353 3.932518 11.096047 2.198731 35 H 2.827600 5.330976 7.220699 9.365195 2.846585 36 H 4.087760 5.565717 7.049371 11.111076 2.785711 37 H 3.283496 6.432211 8.038000 10.195576 3.518495 38 H 3.791744 1.953776 4.091988 9.705725 1.947463 39 H 5.313817 3.614356 5.023484 11.576235 2.721008 40 H 7.600916 6.122090 5.853166 15.093023 4.741138 41 H 7.618096 5.378660 5.937736 14.050915 4.728058 42 H 6.403148 3.239100 2.152896 12.836424 4.033929 43 H 3.363211 7.399810 8.747855 7.766864 5.879749 44 H 7.109316 2.106054 2.153128 11.815284 5.000955 45 H 4.119026 8.312166 9.931786 5.643786 7.164711 46 H 2.457039 5.730362 7.888657 5.664870 4.831837 47 H 5.859344 9.680039 11.443561 3.498817 8.942902 48 H 4.855042 7.596736 9.742317 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853120 4.508256 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457545 4.424165 2.458007 4.874754 5.847799 20 C 4.763357 4.828571 2.447247 4.711095 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466204 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091760 5.111419 2.804633 5.212384 6.554950 24 C 4.958615 5.569067 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194849 6.717983 8.379656 6.637363 4.749028 27 C 5.235703 5.800036 7.084965 5.411813 4.131519 28 C 7.387081 7.837570 9.481634 7.716437 5.997690 29 C 6.600337 7.063824 8.354731 6.686955 5.520034 30 C 7.569651 7.996584 9.478824 7.745893 6.328445 31 C 8.946677 9.316512 10.778630 9.055797 7.742062 32 H 1.093561 2.836904 2.640374 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423142 2.761003 3.798055 3.772361 39 H 3.776798 3.894179 2.133264 3.661263 4.979685 40 H 5.166473 5.106206 3.433351 5.650705 6.483478 41 H 5.647083 5.736938 3.432412 5.415950 7.060474 42 H 5.131155 2.887204 3.962615 6.447265 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537303 4.480265 5.094930 7.347584 7.024065 45 H 6.384082 6.908001 8.652050 6.940955 4.881736 46 H 4.579954 5.191911 6.236092 4.654928 3.720348 47 H 8.327713 8.744637 10.467191 8.689944 6.895535 48 H 7.060017 7.484251 8.597879 7.016993 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805972 4.352057 6.840914 4.573874 5.043309 22 C 6.693528 7.347579 1.374770 8.044524 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217414 25 C 4.956724 4.416603 7.272376 5.641806 5.158815 26 C 9.162228 9.209601 2.517896 10.531440 10.576825 27 C 8.138290 7.622345 2.489575 9.448130 8.999688 28 C 10.356834 10.203583 3.790191 11.719910 11.585260 29 C 9.459650 8.791314 3.771810 10.753235 10.159588 30 C 10.498890 10.024467 4.287608 11.829374 11.404245 31 C 11.845390 11.243214 5.719866 13.162127 12.614279 32 H 2.750437 3.860000 4.323020 3.979187 4.826948 33 H 4.150026 4.513187 3.632499 5.486136 5.771247 34 H 2.901653 4.138220 4.797319 4.180592 5.133445 35 H 4.585684 3.871387 4.122718 5.609730 5.026197 36 H 3.396504 3.027139 5.370721 4.181595 3.873806 37 H 4.567154 4.653687 4.315410 5.530938 5.601405 38 H 4.050254 2.937784 4.959917 5.113313 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155725 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727554 4.830877 7.113646 4.420541 5.399418 43 H 7.614368 8.389059 2.218597 8.953259 9.637651 44 H 5.848149 4.977509 7.979141 6.432623 5.630220 45 H 9.289907 9.603799 2.749819 10.659578 10.943632 46 H 7.373680 6.661010 2.676362 8.640304 8.028272 47 H 11.289512 11.234502 4.665268 12.660544 12.614378 48 H 9.794302 8.868630 4.638837 11.034994 10.205878 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118686 8.891064 0.000000 24 C 7.808635 2.546141 9.845982 0.000000 25 C 2.096542 7.723281 5.706256 7.934613 0.000000 26 C 8.868939 3.039611 11.152167 1.406588 9.066612 27 C 7.936401 3.785970 9.804167 1.406209 7.702155 28 C 9.889266 4.425659 12.257750 2.431607 9.869691 29 C 9.059445 4.970881 11.040475 2.431449 8.628010 30 C 9.982944 5.237012 12.215369 2.813405 9.676544 31 C 11.200039 6.645678 13.488118 4.245679 10.739943 32 H 4.987355 4.229479 4.849480 5.704779 6.083195 33 H 3.211532 3.872676 6.152169 4.639156 3.882419 34 H 2.657685 4.647860 5.123998 6.047187 4.151559 35 H 6.444108 4.884758 5.766841 4.929722 6.572526 36 H 6.206067 5.795437 4.357342 6.425138 6.646285 37 H 7.052038 4.632482 5.965931 5.385463 7.644048 38 H 3.708980 5.719581 5.165675 5.633064 3.180315 39 H 4.731572 7.338948 3.378339 7.478492 4.354886 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827955 9.486180 2.145993 9.897098 5.629582 42 H 1.080824 6.995115 5.199195 8.199057 3.155421 43 H 7.676021 1.079824 9.863067 2.953293 8.538010 44 H 3.141001 8.543575 6.308618 8.499106 1.081058 45 H 9.047024 2.742928 11.397147 2.166785 9.472329 46 H 7.318656 4.048890 8.898922 2.148982 6.977312 47 H 10.750899 5.085912 13.248466 3.414307 10.791244 48 H 9.363654 5.911743 11.191071 3.414182 8.700702 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737478 4.919892 6.828989 6.155781 7.016892 34 H 7.088889 6.485698 8.300295 7.790048 8.618190 35 H 6.265260 4.727618 7.209799 5.916503 7.067705 36 H 7.719042 6.400125 8.782342 7.643954 8.757383 37 H 6.542005 5.591788 7.647014 6.848323 7.788460 38 H 6.968484 5.261075 7.813478 6.331167 7.543007 39 H 8.871367 7.075454 9.757755 8.151949 9.444711 40 H 11.180758 10.266052 12.418312 11.598636 12.618269 41 H 11.281331 9.550883 12.218187 10.634123 11.930878 42 H 9.191320 8.490137 10.293132 9.670321 10.518883 43 H 2.930775 4.329793 4.270006 5.333139 5.316471 44 H 9.628237 8.115822 10.317765 8.917028 9.997321 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268787 0.000000 34 H 9.977617 2.631076 1.779306 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103284 2.482567 4.865170 4.903081 1.774249 38 H 8.706553 4.050764 2.605250 3.473452 3.495095 39 H 10.594614 4.317731 4.553260 4.597396 3.562717 40 H 13.977862 4.505863 6.160836 4.659639 6.480029 41 H 13.078827 5.804858 6.626887 6.134031 5.586651 42 H 11.782952 4.949542 3.596886 2.559688 6.876187 43 H 6.654797 5.163670 4.723455 5.438739 5.937393 44 H 10.961300 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949270 7.117150 6.727726 46 H 4.607560 5.584864 4.428568 5.976705 3.873385 47 H 2.679847 8.980371 7.719609 9.141923 8.228035 48 H 2.681615 8.062943 6.639325 8.306948 6.133127 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986712 6.178164 6.089539 4.956700 0.000000 41 H 4.538082 6.305104 4.812202 2.502809 4.302947 42 H 6.468260 7.227327 4.536299 5.386984 4.711029 43 H 6.827230 5.587351 6.720141 8.402110 9.377417 44 H 7.336353 8.394761 3.707971 4.753275 7.210393 45 H 8.027496 6.749905 7.501781 9.376938 11.219761 46 H 5.571661 4.982024 4.346198 6.057593 9.511333 47 H 9.767173 8.559469 8.845160 10.815277 13.320755 48 H 7.890387 7.263328 6.407453 8.122891 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670421 0.000000 44 H 5.916977 4.170808 9.359744 0.000000 45 H 11.718431 9.246708 2.269495 10.116263 0.000000 46 H 8.533407 7.936981 4.799432 7.367443 4.300682 47 H 13.268791 11.107473 4.719935 11.245550 2.456075 48 H 10.577485 10.065062 6.354228 8.869299 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064128218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3413 476. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000001105 -0.000000840 2 9 0.000000137 -0.000001106 -0.000000263 3 9 -0.000000075 -0.000000012 -0.000000133 4 8 -0.000000124 0.000000422 0.000000140 5 7 -0.000000371 -0.000000270 0.000001188 6 7 -0.000000124 -0.000000128 -0.000000370 7 7 -0.000000168 0.000000037 0.000001213 8 7 -0.000000341 -0.000000713 0.000002005 9 7 -0.000000353 0.000001455 0.000000145 10 6 -0.000000020 -0.000000197 0.000000183 11 6 0.000000162 -0.000000175 -0.000000630 12 6 0.000000007 -0.000000617 0.000000369 13 6 0.000000030 -0.000000034 -0.000000174 14 6 0.000000199 0.000000317 -0.000001106 15 6 0.000000343 -0.000000246 -0.000000752 16 6 0.000000138 -0.000000592 -0.000000030 17 6 -0.000000086 0.000000515 0.000000105 18 6 0.000000092 -0.000000132 -0.000000599 19 6 -0.000000045 -0.000000571 -0.000000286 20 6 -0.000000166 0.000000486 0.000000092 21 6 -0.000000109 -0.000000929 0.000001380 22 6 0.000000230 -0.000000952 -0.000000595 23 6 0.000000263 0.000000011 0.000000003 24 6 0.000000166 0.000000117 -0.000000360 25 6 -0.000000320 -0.000000187 0.000002001 26 6 0.000000205 -0.000000070 -0.000000531 27 6 -0.000000092 0.000000732 -0.000000315 28 6 -0.000000112 0.000000213 -0.000000340 29 6 -0.000000034 0.000001062 -0.000000047 30 6 -0.000000066 0.000000854 -0.000000168 31 6 0.000000095 0.000001292 -0.000000151 32 1 0.000000285 -0.000000614 -0.000000776 33 1 -0.000000029 -0.000000517 0.000000530 34 1 0.000000006 -0.000001039 0.000000337 35 1 0.000000076 0.000000758 -0.000000894 36 1 0.000000163 0.000000450 -0.000001105 37 1 0.000000259 0.000000238 -0.000001539 38 1 -0.000000164 0.000000630 0.000000631 39 1 -0.000000103 0.000000899 0.000000206 40 1 0.000000207 -0.000000986 -0.000000284 41 1 -0.000000135 0.000000933 0.000000164 42 1 -0.000000119 -0.000001283 0.000001271 43 1 0.000000352 -0.000001175 -0.000000749 44 1 -0.000000484 0.000000286 0.000002237 45 1 0.000000183 -0.000000573 -0.000000626 46 1 -0.000000084 0.000000901 -0.000000160 47 1 0.000000093 0.000000064 -0.000000418 48 1 -0.000000202 0.000001551 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= 2.73D-11 DEPred=-7.89D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.83712803D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11224 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 0.00000 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.673750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798326 2.573593 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055162 -1.116404 -1.391831 4 8 0 -0.881664 0.251766 -1.296564 5 7 0 -2.100863 2.061813 0.695100 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783323 2.763935 -0.428286 8 7 0 -3.431124 3.812776 0.715482 9 7 0 8.647342 1.037875 -1.643443 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253540 12 6 0 -1.421190 0.808182 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554459 -0.941472 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549153 -0.280408 -1.777047 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327562 -1.112582 0.206104 20 6 0 -4.888649 -0.493078 -2.102010 21 6 0 -3.084928 2.704284 1.356080 22 6 0 2.416299 -1.385632 2.367686 23 6 0 -5.756779 -0.905723 -1.099519 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368144 26 6 0 5.139248 -0.613995 1.258923 27 6 0 4.010812 -0.107302 -0.819317 28 6 0 6.345898 -0.201146 0.711877 29 6 0 5.213351 0.307418 -1.376612 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691123 -1.182597 32 1 0 -1.540982 -2.026099 1.019276 33 1 0 -0.359506 1.019333 1.139403 34 1 0 -1.841209 0.425655 1.925554 35 1 0 -0.158878 -2.148439 -1.712444 36 1 0 -1.805014 -2.721178 -1.371823 37 1 0 -0.415315 -3.518360 -0.614483 38 1 0 -1.052802 1.212439 -1.364469 39 1 0 -2.850141 0.033519 -2.542590 40 1 0 -6.007877 -1.435810 0.984257 41 1 0 -5.258279 -0.344625 -3.109980 42 1 0 -3.504668 2.338145 2.282331 43 1 0 3.104593 -1.445431 3.197562 44 1 0 -2.617167 4.566073 -1.130046 45 1 0 5.127242 -0.977078 2.280989 46 1 0 3.098146 -0.075196 -1.402113 47 1 0 7.255159 -0.238587 1.301756 48 1 0 5.246844 0.665961 -2.399674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149219 4.802186 7 N 6.021777 4.783942 6.616474 2.806757 1.362279 8 N 7.242201 5.020505 6.470798 4.819633 2.199063 9 N 9.388164 12.862914 15.851589 9.567667 11.047224 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743290 2.972531 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330733 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021438 4.438880 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040746 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603761 25 C 7.163260 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739253 12.489297 6.597836 7.739319 27 C 4.998042 8.070473 11.126628 4.928795 6.659662 28 C 6.106560 10.013475 13.596017 7.515093 8.744658 29 C 6.318789 9.433649 12.350866 6.095795 7.801770 30 C 6.798241 10.333819 13.540946 7.306323 8.779785 31 C 8.226543 11.725276 14.803642 8.529976 10.010767 32 H 2.780858 2.353677 6.086638 3.314587 4.138791 33 H 3.351902 3.896308 7.469961 2.606865 2.077617 34 H 3.478419 2.310726 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489968 3.113942 5.218880 37 H 3.806422 4.633744 7.103607 3.859607 5.974480 38 H 5.276016 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955273 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943787 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242427 6.757208 44 H 8.098457 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100416 7.999713 46 H 4.926664 7.452110 10.206560 3.994613 5.999567 47 H 6.805867 10.871024 14.588052 8.555677 9.653757 48 H 7.141063 9.908689 12.471243 6.240755 8.094123 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642118 12.615623 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359459 4.739071 12.953579 2.585484 17 C 5.533397 3.768996 4.793828 12.268260 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259847 3.879737 20 C 6.870976 4.801305 5.348179 13.630009 3.857804 21 C 6.051683 2.209457 1.326262 12.223757 3.629637 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427016 5.450257 5.564812 14.544832 4.347098 24 C 2.462242 6.700524 8.589655 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662785 4.163408 26 C 3.756077 7.885371 9.661413 4.843463 6.865989 27 C 2.839148 6.478342 8.550148 4.846444 5.619288 28 C 4.892883 8.727882 10.568904 3.518430 7.961457 29 C 4.227274 7.475777 9.559881 3.520947 6.910817 30 C 5.089623 8.551520 10.529235 2.596307 7.988909 31 C 6.487794 9.674371 11.654770 1.164033 9.306509 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426977 2.165717 34 H 4.051307 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283499 6.432211 8.038001 10.195577 3.518495 38 H 3.791742 1.953776 4.091988 9.705725 1.947464 39 H 5.313820 3.614353 5.023480 11.576240 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618100 5.378657 5.937730 14.050920 4.728058 42 H 6.403146 3.239101 2.152896 12.836423 4.033930 43 H 3.363211 7.399815 8.747860 7.766867 5.879752 44 H 7.109314 2.106054 2.153127 11.815283 5.000955 45 H 4.119030 8.312115 9.931724 5.643786 7.164696 46 H 2.457036 5.730422 7.888719 5.664870 4.831859 47 H 5.859346 9.679997 11.443509 3.498818 8.942891 48 H 4.855040 7.596783 9.742369 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717961 8.379650 6.637379 4.749029 27 C 5.235702 5.800056 7.084974 5.411800 4.131518 28 C 7.387083 7.837551 9.481629 7.716450 5.997691 29 C 6.600336 7.063841 8.354740 6.686944 5.520033 30 C 7.569652 7.996583 9.478826 7.745895 6.328445 31 C 8.946677 9.316512 10.778633 9.055798 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166475 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384088 6.907963 8.652039 6.940981 4.881739 46 H 4.579951 5.191953 6.236109 4.654899 3.720346 47 H 8.327716 8.744608 10.467183 8.689963 6.895536 48 H 7.060014 7.484281 8.597892 7.016972 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840910 4.573873 5.043304 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162221 9.209598 2.517896 10.531435 10.576824 27 C 8.138298 7.622354 2.489576 9.448138 8.999696 28 C 10.356829 10.203580 3.790191 11.719906 11.585259 29 C 9.459657 8.791323 3.771811 10.753242 10.159596 30 C 10.498891 10.024471 4.287609 11.829376 11.404249 31 C 11.845392 11.243218 5.719867 13.162129 12.614283 32 H 2.750439 3.860001 4.323019 3.979189 4.826951 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830874 7.113644 4.420540 5.399414 43 H 7.614368 8.389061 2.218597 8.953259 9.637653 44 H 5.848151 4.977507 7.979138 6.432624 5.630217 45 H 9.289895 9.603792 2.749820 10.659570 10.943628 46 H 7.373695 6.661026 2.676363 8.640317 8.028285 47 H 11.289503 11.234497 4.665269 12.660536 12.614375 48 H 9.794314 8.868643 4.638838 11.035005 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723282 5.706254 7.934608 0.000000 26 C 8.868906 3.039610 11.152164 1.406588 9.066577 27 C 7.936429 3.785972 9.804174 1.406209 7.702186 28 C 9.889237 4.425659 12.257748 2.431607 9.869659 29 C 9.059470 4.970883 11.040482 2.431449 8.628039 30 C 9.982942 5.237014 12.215372 2.813406 9.676541 31 C 11.200038 6.645679 13.488121 4.245679 10.739941 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639152 3.882418 34 H 2.657685 4.647861 5.123995 6.047185 4.151559 35 H 6.444108 4.884759 5.766846 4.929725 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632483 5.965934 5.385467 7.644048 38 H 3.708980 5.719581 5.165676 5.633062 3.180315 39 H 4.731568 7.338950 3.378339 7.478495 4.354882 40 H 5.081561 8.537162 2.164755 10.008284 6.384889 41 H 5.827950 9.486183 2.145993 9.897101 5.629577 42 H 1.080824 6.995116 5.199192 8.199053 3.155421 43 H 7.676025 1.079824 9.863068 2.953294 8.538015 44 H 3.141000 8.543576 6.308617 8.499101 1.081058 45 H 9.046967 2.742926 11.397142 2.166785 9.472270 46 H 7.318712 4.048893 8.898934 2.148982 6.977376 47 H 10.750853 5.085911 13.248461 3.414307 10.791194 48 H 9.363700 5.911746 11.191082 3.414182 8.700755 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737451 4.919916 6.828967 6.155801 7.016891 34 H 7.088868 6.485716 8.300278 7.790064 8.618190 35 H 6.265276 4.727603 7.209812 5.916491 7.067706 36 H 7.719056 6.400113 8.782354 7.643943 8.757384 37 H 6.542030 5.591769 7.647035 6.848306 7.788463 38 H 6.968467 5.261093 7.813463 6.331183 7.543007 39 H 8.871365 7.075464 9.757754 8.151959 9.444715 40 H 11.180752 10.266058 12.418307 11.598642 12.618270 41 H 11.281332 9.550891 12.218188 10.634132 11.930883 42 H 9.191288 8.490164 10.293104 9.670345 10.518882 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628201 8.115854 10.317732 8.917059 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553258 4.597393 3.562721 40 H 13.977863 4.505865 6.160836 4.659637 6.480033 41 H 13.078832 5.804861 6.626886 6.134028 5.586657 42 H 11.782951 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438743 5.937392 44 H 10.961299 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949225 7.117113 6.727753 46 H 4.607560 5.584859 4.428617 5.976742 3.873351 47 H 2.679847 8.980373 7.719576 9.141896 8.228054 48 H 2.681615 8.062939 6.639359 8.306975 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711028 43 H 6.827229 5.587350 6.720144 8.402113 9.377416 44 H 7.336352 8.394761 3.707971 4.753272 7.210395 45 H 8.027521 6.749949 7.501753 9.376933 11.219751 46 H 5.571635 4.981982 4.346238 6.057609 9.511345 47 H 9.767191 8.559501 8.845137 10.815273 13.320746 48 H 7.890367 7.263298 6.407482 8.122904 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916973 4.170808 9.359749 0.000000 45 H 11.718430 9.246652 2.269487 10.116202 0.000000 46 H 8.533419 7.937033 4.799438 7.367509 4.300682 47 H 13.268790 11.107428 4.719932 11.245498 2.456074 48 H 10.577496 10.065104 6.354233 8.869356 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061872829 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2838 2492. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000001059 -0.000000786 2 9 0.000000196 -0.000001119 -0.000000283 3 9 0.000000015 -0.000000010 -0.000000100 4 8 -0.000000089 0.000000566 0.000000235 5 7 -0.000000060 -0.000000610 0.000000968 6 7 0.000000316 0.000000124 -0.000000621 7 7 -0.000000360 0.000000013 0.000001571 8 7 -0.000000360 -0.000000549 0.000001899 9 7 -0.000000143 0.000001528 0.000000048 10 6 -0.000000031 0.000000003 -0.000000064 11 6 0.000000116 -0.000000214 -0.000000694 12 6 -0.000000088 -0.000000531 0.000000515 13 6 -0.000000042 -0.000000087 0.000000066 14 6 0.000000143 0.000000365 -0.000001055 15 6 -0.000000038 -0.000000443 -0.000000485 16 6 0.000000153 -0.000000541 -0.000000253 17 6 -0.000000019 0.000000468 0.000000150 18 6 0.000000263 -0.000000313 -0.000000356 19 6 0.000000161 -0.000000580 -0.000000123 20 6 0.000000002 0.000000534 0.000000029 21 6 -0.000000113 -0.000000934 0.000001457 22 6 0.000000222 -0.000000804 -0.000000850 23 6 -0.000000091 -0.000000039 -0.000000079 24 6 0.000000000 0.000000118 -0.000000463 25 6 -0.000000335 -0.000000034 0.000001783 26 6 -0.000000081 -0.000000157 -0.000000497 27 6 -0.000000055 0.000000681 -0.000000049 28 6 0.000000094 0.000000175 -0.000000189 29 6 -0.000000343 0.000001098 -0.000000196 30 6 -0.000000130 0.000000828 -0.000000151 31 6 0.000000099 0.000001288 -0.000000128 32 1 0.000000197 -0.000000608 -0.000000787 33 1 -0.000000035 -0.000000563 0.000000521 34 1 0.000000075 -0.000001044 0.000000334 35 1 0.000000111 0.000000761 -0.000000934 36 1 0.000000170 0.000000460 -0.000001089 37 1 0.000000289 0.000000228 -0.000001517 38 1 -0.000000185 0.000000449 0.000000650 39 1 -0.000000172 0.000000882 0.000000206 40 1 0.000000149 -0.000000986 -0.000000299 41 1 -0.000000145 0.000000931 0.000000144 42 1 -0.000000108 -0.000001375 0.000001300 43 1 0.000000212 -0.000001160 -0.000000837 44 1 -0.000000482 0.000000283 0.000002240 45 1 0.000000221 -0.000000589 -0.000000698 46 1 -0.000000055 0.000000935 -0.000000149 47 1 0.000000139 0.000000044 -0.000000441 48 1 -0.000000159 0.000001586 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000050 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= 1.18D-11 DEPred=-8.67D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.19637024D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -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 0.000276 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.965915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798303 2.573606 2 9 0 -3.572328 -1.095899 1.759673 3 9 0 -7.055158 -1.116423 -1.391831 4 8 0 -0.881663 0.251761 -1.296565 5 7 0 -2.100866 2.061819 0.695087 6 7 0 1.546230 -1.029831 0.246302 7 7 0 -1.783326 2.763933 -0.428303 8 7 0 -3.431128 3.812780 0.715458 9 7 0 8.647341 1.037878 -1.643443 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895568 -1.586820 0.253550 12 6 0 -1.421192 0.808189 0.996136 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814544 -2.554463 -0.941456 15 6 0 0.474557 -1.415528 0.869735 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549150 -0.280422 -1.777048 18 6 0 2.658456 -1.001094 1.070197 19 6 0 -5.327560 -1.112584 0.206106 20 6 0 -4.888645 -0.493098 -2.102012 21 6 0 -3.084932 2.704292 1.356063 22 6 0 2.416299 -1.385613 2.367695 23 6 0 -5.756776 -0.905737 -1.099519 24 6 0 3.951664 -0.572755 0.506310 25 6 0 -2.611858 3.799152 -0.368168 26 6 0 5.139263 -0.614074 1.258898 27 6 0 4.010798 -0.107228 -0.819289 28 6 0 6.345913 -0.201224 0.711851 29 6 0 5.213336 0.307494 -1.376584 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636226 0.691124 -1.182596 32 1 0 -1.540983 -2.026091 1.019288 33 1 0 -0.359508 1.019343 1.139397 34 1 0 -1.841210 0.425667 1.925551 35 1 0 -0.158877 -2.148447 -1.712430 36 1 0 -1.805012 -2.721186 -1.371806 37 1 0 -0.415312 -3.518361 -0.614460 38 1 0 -1.052804 1.212433 -1.364477 39 1 0 -2.850139 0.033500 -2.542593 40 1 0 -6.007876 -1.435808 0.984261 41 1 0 -5.258275 -0.344654 -3.109983 42 1 0 -3.504672 2.338158 2.282316 43 1 0 3.104592 -1.445399 3.197573 44 1 0 -2.617171 4.566066 -1.130075 45 1 0 5.127268 -0.977225 2.280940 46 1 0 3.098120 -0.075065 -1.402065 47 1 0 7.255186 -0.238726 1.301708 48 1 0 5.246817 0.666097 -2.399626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289110 6.324006 0.000000 5 N 5.155356 3.642763 6.245115 2.954563 0.000000 6 N 2.575861 5.338005 8.756418 3.149219 4.802188 7 N 6.021774 4.783939 6.616477 2.806757 1.362279 8 N 7.242197 5.020503 6.470803 4.819633 2.199063 9 N 9.388163 12.862913 15.851587 9.567665 11.047223 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392895 2.404876 3.867849 12 C 3.743287 2.972529 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948433 14 C 3.922589 4.126607 6.419974 2.829400 5.063887 15 C 1.768499 4.155892 7.867703 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269533 10.021436 4.438880 5.672150 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703517 21 C 6.040742 3.852520 6.157230 4.231517 1.348350 22 C 1.725421 6.026382 10.193870 5.194646 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645591 11.182515 5.224101 6.603766 25 C 7.163257 5.423259 6.704751 4.054562 2.099989 26 C 4.729097 8.739265 12.489301 6.597849 7.739364 27 C 4.998040 8.070460 11.126620 4.928777 6.659620 28 C 6.106560 10.013485 13.596021 7.515104 8.744697 29 C 6.318788 9.433637 12.350859 6.095779 7.801732 30 C 6.798240 10.333818 13.540944 7.306321 8.779786 31 C 8.226542 11.725275 14.803640 8.529974 10.010767 32 H 2.780860 2.353676 6.086634 3.314587 4.138790 33 H 3.351899 3.896307 7.469963 2.606863 2.077617 34 H 3.478416 2.310725 6.369326 3.366453 2.063602 35 H 4.396070 4.981467 6.980441 2.540937 5.224346 36 H 4.792160 3.946026 5.489963 3.113945 5.218880 37 H 3.806424 4.633744 7.103603 3.859608 5.974480 38 H 5.276015 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893335 40 H 6.955272 2.578507 2.616222 5.859021 5.251833 41 H 8.399979 5.207719 2.603165 4.774822 5.498991 42 H 5.943783 3.474259 6.167612 4.903224 2.136897 43 H 2.457794 6.838931 11.153088 6.242424 6.757203 44 H 8.098454 6.428127 7.214910 4.653271 3.141504 45 H 4.459626 8.716008 12.724784 7.100437 7.999790 46 H 4.926661 7.452085 10.206547 3.994574 5.999481 47 H 6.805867 10.871042 14.588059 8.555695 9.653818 48 H 7.141061 9.908669 12.471232 6.240728 8.094056 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263519 0.000000 9 N 7.633632 10.642117 12.615622 0.000000 10 C 3.241515 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050988 5.430212 7.080513 10.145194 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533395 3.768998 4.793831 12.268259 2.560017 18 C 1.384441 6.012517 7.770602 6.883894 4.468701 19 C 6.874406 5.290696 5.302368 14.259845 3.879736 20 C 6.870974 4.801308 5.348184 13.630007 3.857804 21 C 6.051686 2.209456 1.326262 12.223756 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427014 5.450259 5.564816 14.544831 4.347098 24 C 2.462241 6.700530 8.589661 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662784 4.163408 26 C 3.756074 7.885418 9.661468 4.843463 6.866003 27 C 2.839150 6.478295 8.550098 4.846445 5.619272 28 C 4.892881 8.727923 10.568954 3.518431 7.961468 29 C 4.227276 7.475734 9.559834 3.520947 6.910804 30 C 5.089623 8.551521 10.529237 2.596307 7.988908 31 C 6.487795 9.674371 11.654770 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426976 2.165716 34 H 4.051309 3.318353 3.932518 11.096046 2.198731 35 H 2.827600 5.330975 7.220698 9.365196 2.846585 36 H 4.087760 5.565717 7.049371 11.111077 2.785710 37 H 3.283495 6.432211 8.038001 10.195577 3.518495 38 H 3.791745 1.953776 4.091987 9.705725 1.947463 39 H 5.313818 3.614357 5.023484 11.576238 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618097 5.378661 5.937736 14.050918 4.728058 42 H 6.403148 3.239100 2.152896 12.836422 4.033929 43 H 3.363211 7.399811 8.747856 7.766863 5.879750 44 H 7.109317 2.106054 2.153128 11.815282 5.000955 45 H 4.119024 8.312195 9.931819 5.643787 7.164719 46 H 2.457042 5.730326 7.888620 5.664871 4.831826 47 H 5.859343 9.680062 11.443588 3.498818 8.942910 48 H 4.855044 7.596706 9.742284 3.503369 7.229675 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457545 4.424165 2.458007 4.874755 5.847798 20 C 4.763357 4.828571 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111419 2.804633 5.212384 6.554950 24 C 4.958615 5.569068 7.078228 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194848 6.717994 8.379660 6.637355 4.749027 27 C 5.235704 5.800023 7.084961 5.411821 4.131519 28 C 7.387081 7.837580 9.481638 7.716431 5.997690 29 C 6.600338 7.063813 8.354728 6.686962 5.520034 30 C 7.569652 7.996583 9.478825 7.745894 6.328445 31 C 8.946678 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894179 2.133264 3.661262 4.979686 40 H 5.166473 5.106206 3.433351 5.650706 6.483477 41 H 5.647083 5.736938 3.432412 5.415950 7.060474 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384079 6.908021 8.652056 6.940940 4.881734 46 H 4.579957 5.191886 6.236084 4.654945 3.720349 47 H 8.327711 8.744652 10.467197 8.689934 6.895534 48 H 7.060019 7.484232 8.597874 7.017005 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352057 6.840915 4.573875 5.043309 22 C 6.693527 7.347580 1.374770 8.044524 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217415 25 C 4.956724 4.416603 7.272377 5.641807 5.158816 26 C 9.162231 9.209605 2.517895 10.531442 10.576828 27 C 8.138286 7.622343 2.489575 9.448128 8.999687 28 C 10.356837 10.203586 3.790191 11.719912 11.585263 29 C 9.459647 8.791312 3.771810 10.753233 10.159587 30 C 10.498890 10.024469 4.287608 11.829374 11.404247 31 C 11.845391 11.243216 5.719866 13.162128 12.614281 32 H 2.750437 3.859999 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632501 5.486136 5.771247 34 H 2.901653 4.138220 4.797320 4.180592 5.133444 35 H 4.585685 3.871388 4.122717 5.609731 5.026198 36 H 3.396505 3.027139 5.370721 4.181596 3.873806 37 H 4.567154 4.653687 4.315408 5.530938 5.601405 38 H 4.050254 2.937784 4.959918 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830877 7.113647 4.420542 5.399418 43 H 7.614368 8.389059 2.218597 8.953258 9.637651 44 H 5.848150 4.977510 7.979143 6.432624 5.630221 45 H 9.289913 9.603804 2.749819 10.659583 10.943636 46 H 7.373673 6.661005 2.676362 8.640298 8.028269 47 H 11.289517 11.234508 4.665268 12.660548 12.614383 48 H 9.794296 8.868627 4.638838 11.034990 10.205876 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118686 8.891064 0.000000 24 C 7.808636 2.546141 9.845983 0.000000 25 C 2.096542 7.723283 5.706257 7.934614 0.000000 26 C 8.868956 3.039611 11.152169 1.406588 9.066630 27 C 7.936384 3.785969 9.804165 1.406209 7.702135 28 C 9.889281 4.425659 12.257753 2.431607 9.869707 29 C 9.059428 4.970880 11.040473 2.431449 8.627991 30 C 9.982943 5.237012 12.215370 2.813405 9.676543 31 C 11.200038 6.645678 13.488120 4.245679 10.739942 32 H 4.987356 4.229479 4.849479 5.704778 6.083195 33 H 3.211532 3.872677 6.152169 4.639157 3.882419 34 H 2.657685 4.647861 5.123997 6.047188 4.151559 35 H 6.444107 4.884758 5.766842 4.929721 6.572525 36 H 6.206068 5.795437 4.357343 6.425137 6.646284 37 H 7.052038 4.632481 5.965931 5.385461 7.644048 38 H 3.708979 5.719582 5.165676 5.633066 3.180314 39 H 4.731572 7.338949 3.378339 7.478494 4.354886 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827955 9.486181 2.145993 9.897099 5.629582 42 H 1.080824 6.995116 5.199196 8.199058 3.155421 43 H 7.676021 1.079824 9.863067 2.953292 8.538011 44 H 3.141001 8.543576 6.308620 8.499108 1.081058 45 H 9.047055 2.742929 11.397151 2.166785 9.472361 46 H 7.318622 4.048889 8.898918 2.148982 6.977274 47 H 10.750923 5.085912 13.248470 3.414307 10.791270 48 H 9.363626 5.911742 11.191069 3.414182 8.700669 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460732 1.432275 32 H 6.832049 6.155053 8.101098 7.537018 8.417768 33 H 5.737492 4.919877 6.829001 6.155767 7.016892 34 H 7.088900 6.485686 8.300304 7.790037 8.618190 35 H 6.265251 4.727627 7.209792 5.916511 7.067705 36 H 7.719034 6.400133 8.782336 7.643961 8.757383 37 H 6.541992 5.591800 7.647004 6.848334 7.788460 38 H 6.968494 5.261064 7.813487 6.331158 7.543008 39 H 8.871371 7.075453 9.757760 8.151949 9.444713 40 H 11.180760 10.266049 12.418314 11.598633 12.618269 41 H 11.281334 9.550883 12.218190 10.634124 11.930880 42 H 9.191337 8.490121 10.293145 9.670305 10.518882 43 H 2.930776 4.329791 4.270006 5.333137 5.316470 44 H 9.628256 8.115802 10.317782 8.917008 9.997321 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631077 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103285 2.482567 4.865170 4.903081 1.774249 38 H 8.706553 4.050764 2.605250 3.473452 3.495094 39 H 10.594616 4.317731 4.553260 4.597395 3.562717 40 H 13.977862 4.505863 6.160836 4.659638 6.480030 41 H 13.078830 5.804857 6.626887 6.134031 5.586652 42 H 11.782951 4.949543 3.596886 2.559688 6.876187 43 H 6.654797 5.163671 4.723455 5.438740 5.937393 44 H 10.961299 7.016728 4.777739 5.204024 7.174052 45 H 4.590680 6.867129 5.949295 7.117170 6.727711 46 H 4.607560 5.584866 4.428538 5.976684 3.873405 47 H 2.679847 8.980369 7.719627 9.141938 8.228024 48 H 2.681615 8.062945 6.639303 8.306931 6.133141 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170383 4.718241 2.451173 0.000000 40 H 4.986713 6.178164 6.089540 4.956700 0.000000 41 H 4.538082 6.305104 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386984 4.711030 43 H 6.827230 5.587351 6.720142 8.402111 9.377416 44 H 7.336353 8.394760 3.707971 4.753276 7.210395 45 H 8.027482 6.749882 7.501797 9.376943 11.219765 46 H 5.571677 4.982049 4.346174 6.057588 9.511327 47 H 9.767163 8.559453 8.845174 10.815283 13.320758 48 H 7.890399 7.263347 6.407436 8.122888 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670421 0.000000 44 H 5.916978 4.170808 9.359745 0.000000 45 H 11.718434 9.246737 2.269498 10.116296 0.000000 46 H 8.533405 7.936949 4.799430 7.367403 4.300681 47 H 13.268796 11.107496 4.719936 11.245579 2.456076 48 H 10.577485 10.065035 6.354226 8.869263 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063670019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3469 1519. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 -0.000001160 -0.000000843 2 9 0.000000157 -0.000001116 -0.000000229 3 9 0.000000036 0.000000005 -0.000000100 4 8 -0.000000103 0.000000420 0.000000145 5 7 -0.000000263 -0.000000379 0.000001244 6 7 -0.000000200 -0.000000126 -0.000000292 7 7 -0.000000170 0.000000058 0.000001109 8 7 -0.000000256 -0.000000723 0.000001987 9 7 -0.000000309 0.000001467 0.000000130 10 6 0.000000072 -0.000000167 0.000000154 11 6 0.000000183 -0.000000158 -0.000000526 12 6 0.000000068 -0.000000655 0.000000425 13 6 0.000000093 -0.000000021 -0.000000136 14 6 0.000000218 0.000000325 -0.000001098 15 6 0.000000444 -0.000000218 -0.000000831 16 6 -0.000000010 -0.000000625 -0.000000024 17 6 -0.000000159 0.000000506 0.000000012 18 6 -0.000000024 -0.000000148 -0.000000819 19 6 0.000000012 -0.000000561 -0.000000282 20 6 -0.000000186 0.000000474 0.000000132 21 6 -0.000000273 -0.000000831 0.000001355 22 6 0.000000266 -0.000000922 -0.000000545 23 6 0.000000171 0.000000010 -0.000000066 24 6 0.000000153 0.000000121 -0.000000366 25 6 -0.000000411 -0.000000123 0.000002067 26 6 0.000000324 -0.000000052 -0.000000537 27 6 -0.000000040 0.000000772 -0.000000384 28 6 -0.000000036 0.000000289 -0.000000519 29 6 0.000000108 0.000001062 0.000000032 30 6 -0.000000088 0.000000831 -0.000000127 31 6 -0.000000172 0.000001206 -0.000000036 32 1 0.000000268 -0.000000596 -0.000000797 33 1 -0.000000058 -0.000000531 0.000000521 34 1 0.000000015 -0.000001025 0.000000327 35 1 0.000000073 0.000000755 -0.000000899 36 1 0.000000153 0.000000448 -0.000001107 37 1 0.000000253 0.000000244 -0.000001537 38 1 -0.000000184 0.000000611 0.000000641 39 1 -0.000000093 0.000000905 0.000000205 40 1 0.000000203 -0.000000982 -0.000000297 41 1 -0.000000125 0.000000934 0.000000176 42 1 -0.000000101 -0.000001307 0.000001266 43 1 0.000000397 -0.000001184 -0.000000669 44 1 -0.000000465 0.000000255 0.000002248 45 1 0.000000173 -0.000000565 -0.000000599 46 1 -0.000000079 0.000000882 -0.000000148 47 1 0.000000035 0.000000073 -0.000000438 48 1 -0.000000211 0.000001525 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000058 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 4.55D-12 DEPred=-1.97D-11 R=-2.31D-01 Trust test=-2.31D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.74987899D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49212 0.50788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 -0.00000 0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 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-3.13998 D97 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13687 D102 0.01123 -0.00000 -0.00001 -0.00000 -0.00001 0.01122 D103 0.00381 0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 -0.00001 -0.00000 -0.00001 -3.13128 D105 3.13759 0.00000 0.00000 -0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 0.00000 -0.00000 -3.14046 D111 3.13322 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.557534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798316 2.573599 2 9 0 -3.572329 -1.095905 1.759671 3 9 0 -7.055160 -1.116412 -1.391831 4 8 0 -0.881663 0.251763 -1.296564 5 7 0 -2.100864 2.061816 0.695094 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783324 2.763934 -0.428295 8 7 0 -3.431126 3.812778 0.715470 9 7 0 8.647341 1.037878 -1.643443 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941464 15 6 0 0.474557 -1.415532 0.869731 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549151 -0.280415 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888647 -0.493087 -2.102011 21 6 0 -3.084930 2.704288 1.356071 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905730 -1.099519 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799153 -0.368156 26 6 0 5.139256 -0.614034 1.258910 27 6 0 4.010805 -0.107265 -0.819303 28 6 0 6.345905 -0.201184 0.711864 29 6 0 5.213343 0.307457 -1.376598 30 6 0 6.392705 0.264631 -0.614116 31 6 0 7.636225 0.691125 -1.182597 32 1 0 -1.540983 -2.026095 1.019283 33 1 0 -0.359507 1.019338 1.139400 34 1 0 -1.841210 0.425661 1.925553 35 1 0 -0.158878 -2.148443 -1.712436 36 1 0 -1.805014 -2.721182 -1.371813 37 1 0 -0.415314 -3.518361 -0.614471 38 1 0 -1.052802 1.212435 -1.364473 39 1 0 -2.850139 0.033510 -2.542591 40 1 0 -6.007877 -1.435808 0.984258 41 1 0 -5.258276 -0.344639 -3.109982 42 1 0 -3.504670 2.338151 2.282323 43 1 0 3.104593 -1.445417 3.197568 44 1 0 -2.617168 4.566069 -1.130061 45 1 0 5.127255 -0.977151 2.280965 46 1 0 3.098132 -0.075130 -1.402089 47 1 0 7.255172 -0.238656 1.301732 48 1 0 5.246830 0.666030 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802186 7 N 6.021776 4.783941 6.616475 2.806757 1.362279 8 N 7.242200 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851587 9.567666 11.047222 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672148 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040745 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194646 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182515 5.224100 6.603763 25 C 7.163260 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597842 7.739341 27 C 4.998041 8.070467 11.126623 4.928785 6.659640 28 C 6.106560 10.013481 13.596019 7.515098 8.744677 29 C 6.318789 9.433644 12.350862 6.095786 7.801750 30 C 6.798241 10.333819 13.540945 7.306321 8.779784 31 C 8.226542 11.725276 14.803640 8.529974 10.010766 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806422 4.633744 7.103605 3.859608 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955274 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943786 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838932 11.153089 6.242426 6.757206 44 H 8.098456 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715997 12.724781 7.100426 7.999751 46 H 4.926663 7.452098 10.206553 3.994592 5.999523 47 H 6.805867 10.871033 14.588055 8.555685 9.653787 48 H 7.141062 9.908679 12.471237 6.240741 8.094088 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633632 10.642116 12.615621 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050989 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533395 3.768997 4.793829 12.268258 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870974 4.801306 5.348181 13.630007 3.857804 21 C 6.051684 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700526 8.589657 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662782 4.163408 26 C 3.756075 7.885394 9.661440 4.843463 6.865996 27 C 2.839149 6.478317 8.550122 4.846445 5.619279 28 C 4.892882 8.727901 10.568928 3.518430 7.961462 29 C 4.227275 7.475754 9.559856 3.520947 6.910810 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487795 9.674369 11.654769 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426976 2.165717 34 H 4.051308 3.318353 3.932517 11.096046 2.198730 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049370 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313818 3.614355 5.023482 11.576238 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618098 5.378658 5.937733 14.050918 4.728058 42 H 6.403147 3.239100 2.152896 12.836422 4.033929 43 H 3.363211 7.399813 8.747859 7.766865 5.879751 44 H 7.109314 2.106054 2.153127 11.815281 5.000955 45 H 4.119027 8.312154 9.931771 5.643786 7.164707 46 H 2.457039 5.730373 7.888669 5.664870 4.831842 47 H 5.859345 9.680028 11.443548 3.498818 8.942900 48 H 4.855042 7.596743 9.742325 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569066 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717977 8.379654 6.637367 4.749028 27 C 5.235703 5.800039 7.084967 5.411811 4.131518 28 C 7.387082 7.837565 9.481633 7.716440 5.997690 29 C 6.600337 7.063826 8.354734 6.686953 5.520034 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946678 9.316511 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907992 8.652047 6.940961 4.881737 46 H 4.579954 5.191919 6.236096 4.654922 3.720348 47 H 8.327713 8.744630 10.467190 8.689949 6.895535 48 H 7.060017 7.484256 8.597882 7.016989 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352056 6.840913 4.573874 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641806 5.158814 26 C 9.162226 9.209601 2.517896 10.531439 10.576826 27 C 8.138292 7.622348 2.489575 9.448132 8.999691 28 C 10.356833 10.203583 3.790191 11.719909 11.585260 29 C 9.459652 8.791317 3.771811 10.753237 10.159590 30 C 10.498890 10.024469 4.287608 11.829375 11.404247 31 C 11.845391 11.243216 5.719867 13.162128 12.614281 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399415 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289904 9.603798 2.749820 10.659577 10.943632 46 H 7.373684 6.661014 2.676362 8.640307 8.028276 47 H 11.289510 11.234502 4.665269 12.660542 12.614378 48 H 9.794305 8.868634 4.638838 11.034997 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808633 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934610 0.000000 26 C 8.868931 3.039611 11.152166 1.406588 9.066603 27 C 7.936406 3.785970 9.804169 1.406209 7.702159 28 C 9.889258 4.425659 12.257750 2.431607 9.869682 29 C 9.059449 4.970882 11.040477 2.431449 8.628013 30 C 9.982941 5.237013 12.215371 2.813405 9.676540 31 C 11.200037 6.645679 13.488120 4.245679 10.739940 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872678 6.152168 4.639154 3.882418 34 H 2.657685 4.647862 5.123996 6.047187 4.151559 35 H 6.444107 4.884758 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052039 4.632482 5.965932 5.385465 7.644048 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731570 7.338949 3.378339 7.478493 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827952 9.486182 2.145993 9.897099 5.629580 42 H 1.080824 6.995117 5.199193 8.199055 3.155421 43 H 7.676024 1.079824 9.863068 2.953293 8.538013 44 H 3.141000 8.543576 6.308618 8.499103 1.081058 45 H 9.047011 2.742928 11.397146 2.166785 9.472315 46 H 7.318666 4.048891 8.898926 2.148982 6.977324 47 H 10.750888 5.085911 13.248466 3.414307 10.791231 48 H 9.363662 5.911744 11.191074 3.414182 8.700710 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737471 4.919896 6.828984 6.155784 7.016891 34 H 7.088884 6.485701 8.300291 7.790050 8.618190 35 H 6.265264 4.727616 7.209803 5.916501 7.067706 36 H 7.719045 6.400123 8.782345 7.643952 8.757384 37 H 6.542012 5.591785 7.647020 6.848321 7.788462 38 H 6.968480 5.261077 7.813473 6.331169 7.543006 39 H 8.871367 7.075457 9.757756 8.151952 9.444713 40 H 11.180757 10.266053 12.418311 11.598638 12.618270 41 H 11.281332 9.550886 12.218188 10.634127 11.930881 42 H 9.191312 8.490142 10.293124 9.670324 10.518881 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628227 8.115827 10.317755 8.917031 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562719 40 H 13.977863 4.505864 6.160836 4.659637 6.480031 41 H 13.078830 5.804860 6.626886 6.134029 5.586655 42 H 11.782950 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438742 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949260 7.117142 6.727732 46 H 4.607560 5.584863 4.428577 5.976713 3.873378 47 H 2.679847 8.980371 7.719601 9.141917 8.228040 48 H 2.681615 8.062942 6.639331 8.306953 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711029 43 H 6.827229 5.587350 6.720143 8.402112 9.377417 44 H 7.336353 8.394760 3.707971 4.753274 7.210394 45 H 8.027502 6.749916 7.501774 9.376937 11.219759 46 H 5.571656 4.982016 4.346205 6.057597 9.511336 47 H 9.767177 8.559478 8.845154 10.815277 13.320753 48 H 7.890384 7.263323 6.407458 8.122895 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718432 9.246695 2.269492 10.116248 0.000000 46 H 8.533411 7.936991 4.799434 7.367455 4.300682 47 H 13.268792 11.107462 4.719934 11.245537 2.456075 48 H 10.577489 10.065069 6.354229 8.869308 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062728174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2542 2063. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000308 -0.000001092 -0.000000825 2 9 0.000000179 -0.000001116 -0.000000284 3 9 0.000000002 -0.000000007 -0.000000105 4 8 -0.000000101 0.000000526 0.000000198 5 7 -0.000000113 -0.000000533 0.000001050 6 7 0.000000203 0.000000057 -0.000000517 7 7 -0.000000296 0.000000026 0.000001410 8 7 -0.000000304 -0.000000596 0.000001891 9 7 -0.000000109 0.000001541 0.000000034 10 6 -0.000000003 -0.000000062 0.000000009 11 6 0.000000127 -0.000000181 -0.000000635 12 6 -0.000000025 -0.000000573 0.000000489 13 6 -0.000000022 -0.000000069 -0.000000012 14 6 0.000000161 0.000000340 -0.000001071 15 6 0.000000060 -0.000000394 -0.000000559 16 6 0.000000129 -0.000000565 -0.000000169 17 6 -0.000000046 0.000000481 0.000000126 18 6 0.000000217 -0.000000260 -0.000000463 19 6 0.000000120 -0.000000575 -0.000000158 20 6 -0.000000047 0.000000521 0.000000049 21 6 -0.000000174 -0.000000890 0.000001418 22 6 0.000000238 -0.000000832 -0.000000788 23 6 -0.000000007 -0.000000023 -0.000000072 24 6 0.000000014 0.000000126 -0.000000467 25 6 -0.000000389 -0.000000071 0.000001926 26 6 0.000000043 -0.000000125 -0.000000515 27 6 -0.000000007 0.000000715 -0.000000147 28 6 0.000000078 0.000000235 -0.000000351 29 6 -0.000000162 0.000001081 -0.000000085 30 6 -0.000000054 0.000000860 -0.000000202 31 6 -0.000000224 0.000001178 0.000000012 32 1 0.000000229 -0.000000598 -0.000000796 33 1 -0.000000054 -0.000000552 0.000000521 34 1 0.000000052 -0.000001036 0.000000327 35 1 0.000000102 0.000000762 -0.000000927 36 1 0.000000168 0.000000456 -0.000001094 37 1 0.000000278 0.000000231 -0.000001524 38 1 -0.000000179 0.000000499 0.000000647 39 1 -0.000000149 0.000000888 0.000000207 40 1 0.000000164 -0.000000986 -0.000000296 41 1 -0.000000142 0.000000933 0.000000150 42 1 -0.000000110 -0.000001355 0.000001299 43 1 0.000000262 -0.000001171 -0.000000793 44 1 -0.000000472 0.000000266 0.000002246 45 1 0.000000207 -0.000000576 -0.000000658 46 1 -0.000000054 0.000000912 -0.000000149 47 1 0.000000086 0.000000056 -0.000000435 48 1 -0.000000183 0.000001549 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000017 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 2.41D-11 DEPred=-1.56D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.91304618D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.917609D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798315 2.573600 2 9 0 -3.572327 -1.095903 1.759672 3 9 0 -7.055161 -1.116414 -1.391828 4 8 0 -0.881664 0.251762 -1.296566 5 7 0 -2.100863 2.061816 0.695091 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783323 2.763933 -0.428298 8 7 0 -3.431125 3.812778 0.715465 9 7 0 8.647340 1.037881 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421190 0.808186 0.996136 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941463 15 6 0 0.474557 -1.415532 0.869731 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549152 -0.280417 -1.777047 18 6 0 2.658456 -1.001098 1.070195 19 6 0 -5.327561 -1.112582 0.206107 20 6 0 -4.888648 -0.493090 -2.102010 21 6 0 -3.084929 2.704290 1.356068 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905731 -1.099517 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799152 -0.368161 26 6 0 5.139257 -0.614044 1.258908 27 6 0 4.010803 -0.107255 -0.819299 28 6 0 6.345907 -0.201193 0.711862 29 6 0 5.213341 0.307467 -1.376594 30 6 0 6.392704 0.264633 -0.614114 31 6 0 7.636225 0.691127 -1.182595 32 1 0 -1.540983 -2.026095 1.019283 33 1 0 -0.359506 1.019338 1.139398 34 1 0 -1.841209 0.425663 1.925552 35 1 0 -0.158878 -2.148445 -1.712435 36 1 0 -1.805014 -2.721183 -1.371813 37 1 0 -0.415314 -3.518362 -0.614469 38 1 0 -1.052803 1.212434 -1.364475 39 1 0 -2.850141 0.033507 -2.542592 40 1 0 -6.007877 -1.435807 0.984262 41 1 0 -5.258278 -0.344642 -3.109980 42 1 0 -3.504668 2.338154 2.282320 43 1 0 3.104593 -1.445416 3.197568 44 1 0 -2.617168 4.566067 -1.130067 45 1 0 5.127258 -0.977169 2.280959 46 1 0 3.098129 -0.075114 -1.402083 47 1 0 7.255175 -0.238672 1.301727 48 1 0 5.246827 0.666048 -2.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802186 7 N 6.021777 4.783940 6.616476 2.806757 1.362279 8 N 7.242201 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851588 9.567666 11.047219 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419977 2.829399 5.063888 15 C 1.768499 4.155891 7.867704 3.051565 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269531 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923444 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645589 11.182516 5.224101 6.603762 25 C 7.163261 5.423260 6.704749 4.054562 2.099989 26 C 4.729097 8.739259 12.489299 6.597844 7.739345 27 C 4.998041 8.070464 11.126623 4.928784 6.659633 28 C 6.106560 10.013480 13.596020 7.515100 8.744679 29 C 6.318788 9.433641 12.350862 6.095784 7.801743 30 C 6.798240 10.333817 13.540945 7.306321 8.779782 31 C 8.226542 11.725274 14.803641 8.529974 10.010763 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792159 3.946027 5.489966 3.113943 5.218880 37 H 3.806422 4.633744 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943787 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242426 6.757206 44 H 8.098457 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715998 12.724782 7.100429 7.999759 46 H 4.926662 7.452094 10.206552 3.994588 5.999511 47 H 6.805867 10.871033 14.588056 8.555688 9.653792 48 H 7.141061 9.908676 12.471237 6.240738 8.094078 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642113 12.615618 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145195 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874406 5.290696 5.302367 14.259845 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051684 2.209456 1.326262 12.223752 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462241 6.700526 8.589657 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662780 4.163408 26 C 3.756075 7.885399 9.661445 4.843463 6.865997 27 C 2.839149 6.478310 8.550114 4.846445 5.619277 28 C 4.892881 8.727905 10.568932 3.518430 7.961463 29 C 4.227275 7.475747 9.559848 3.520947 6.910808 30 C 5.089623 8.551518 10.529232 2.596307 7.988908 31 C 6.487795 9.674367 11.654766 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426973 2.165717 34 H 4.051307 3.318353 3.932518 11.096043 2.198731 35 H 2.827601 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565716 7.049370 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091988 9.705723 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618099 5.378659 5.937733 14.050919 4.728058 42 H 6.403146 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399814 8.747859 7.766864 5.879751 44 H 7.109314 2.106054 2.153127 11.815278 5.000955 45 H 4.119026 8.312163 9.931781 5.643786 7.164710 46 H 2.457039 5.730360 7.888655 5.664870 4.831838 47 H 5.859344 9.680035 11.443555 3.498818 8.942902 48 H 4.855042 7.596732 9.742312 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508255 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958615 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717980 8.379656 6.637365 4.749028 27 C 5.235703 5.800034 7.084965 5.411814 4.131519 28 C 7.387082 7.837567 9.481634 7.716439 5.997690 29 C 6.600337 7.063821 8.354732 6.686956 5.520034 30 C 7.569652 7.996581 9.478825 7.745895 6.328445 31 C 8.946678 9.316509 10.778631 9.055800 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907998 8.652049 6.940956 4.881736 46 H 4.579955 5.191909 6.236093 4.654929 3.720348 47 H 8.327713 8.744633 10.467191 8.689946 6.895535 48 H 7.060017 7.484248 8.597880 7.016994 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352056 6.840912 4.573874 5.043306 22 C 6.693527 7.347580 1.374770 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641806 5.158814 26 C 9.162226 9.209603 2.517896 10.531439 10.576827 27 C 8.138290 7.622348 2.489575 9.448131 8.999691 28 C 10.356833 10.203584 3.790191 11.719909 11.585262 29 C 9.459650 8.791317 3.771810 10.753236 10.159591 30 C 10.498890 10.024470 4.287608 11.829374 11.404248 31 C 11.845390 11.243217 5.719866 13.162128 12.614283 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609733 5.026201 36 H 3.396506 3.027140 5.370722 4.181599 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420540 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289905 9.603800 2.749819 10.659577 10.943633 46 H 7.373681 6.661013 2.676362 8.640305 8.028276 47 H 11.289511 11.234504 4.665268 12.660543 12.614380 48 H 9.794302 8.868633 4.638838 11.034996 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546141 9.845983 0.000000 25 C 2.096542 7.723284 5.706255 7.934610 0.000000 26 C 8.868935 3.039611 11.152167 1.406588 9.066608 27 C 7.936398 3.785970 9.804169 1.406209 7.702152 28 C 9.889261 4.425659 12.257751 2.431607 9.869686 29 C 9.059441 4.970881 11.040477 2.431449 8.628006 30 C 9.982939 5.237012 12.215371 2.813405 9.676539 31 C 11.200034 6.645678 13.488120 4.245679 10.739938 32 H 4.987357 4.229478 4.849480 5.704778 6.083196 33 H 3.211532 3.872678 6.152168 4.639153 3.882418 34 H 2.657685 4.647862 5.123996 6.047185 4.151559 35 H 6.444107 4.884758 5.766845 4.929723 6.572525 36 H 6.206068 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632481 5.965932 5.385465 7.644048 38 H 3.708979 5.719583 5.165676 5.633064 3.180315 39 H 4.731570 7.338950 3.378339 7.478495 4.354884 40 H 5.081561 8.537162 2.164755 10.008283 6.384889 41 H 5.827952 9.486182 2.145993 9.897101 5.629580 42 H 1.080824 6.995117 5.199193 8.199054 3.155421 43 H 7.676024 1.079824 9.863067 2.953293 8.538014 44 H 3.141000 8.543577 6.308618 8.499103 1.081058 45 H 9.047020 2.742928 11.397147 2.166785 9.472325 46 H 7.318653 4.048891 8.898925 2.148982 6.977310 47 H 10.750894 5.085911 13.248467 3.414307 10.791238 48 H 9.363650 5.911743 11.191074 3.414182 8.700697 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832050 6.155051 8.101099 7.537017 8.417767 33 H 5.737475 4.919889 6.828986 6.155777 7.016889 34 H 7.088886 6.485696 8.300292 7.790045 8.618187 35 H 6.265261 4.727619 7.209801 5.916504 7.067707 36 H 7.719043 6.400126 8.782343 7.643955 8.757385 37 H 6.542008 5.591790 7.647017 6.848325 7.788463 38 H 6.968483 5.261074 7.813477 6.331166 7.543006 39 H 8.871369 7.075458 9.757758 8.151953 9.444714 40 H 11.180756 10.266052 12.418310 11.598636 12.618269 41 H 11.281334 9.550887 12.218190 10.634128 11.930882 42 H 9.191316 8.490134 10.293127 9.670317 10.518879 43 H 2.930775 4.329793 4.270005 5.333139 5.316471 44 H 9.628233 8.115819 10.317760 8.917024 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332532 3.268789 0.000000 34 H 9.977615 2.631078 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317731 4.553259 4.597394 3.562719 40 H 13.977862 4.505863 6.160836 4.659637 6.480032 41 H 13.078832 5.804859 6.626886 6.134029 5.586656 42 H 11.782947 4.949545 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438742 5.937392 44 H 10.961295 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949267 7.117147 6.727727 46 H 4.607560 5.584864 4.428565 5.976704 3.873386 47 H 2.679847 8.980370 7.719605 9.141920 8.228037 48 H 2.681615 8.062943 6.639321 8.306945 6.133128 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986716 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386982 4.711029 43 H 6.827229 5.587350 6.720144 8.402112 9.377415 44 H 7.336352 8.394760 3.707971 4.753274 7.210395 45 H 8.027497 6.749909 7.501780 9.376940 11.219759 46 H 5.571662 4.982025 4.346197 6.057597 9.511334 47 H 9.767175 8.559473 8.845159 10.815280 13.320753 48 H 7.890388 7.263330 6.407452 8.122895 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718433 9.246703 2.269494 10.116259 0.000000 46 H 8.533411 7.936979 4.799433 7.367441 4.300682 47 H 13.268794 11.107467 4.719934 11.245546 2.456075 48 H 10.577490 10.065058 6.354228 8.869294 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063395051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3351 3016. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000001103 -0.000000823 2 9 0.000000168 -0.000001120 -0.000000267 3 9 0.000000022 -0.000000002 -0.000000102 4 8 -0.000000109 0.000000493 0.000000200 5 7 -0.000000164 -0.000000476 0.000001076 6 7 0.000000059 0.000000024 -0.000000506 7 7 -0.000000278 0.000000024 0.000001374 8 7 -0.000000305 -0.000000632 0.000001936 9 7 -0.000000165 0.000001518 0.000000062 10 6 0.000000020 -0.000000081 0.000000031 11 6 0.000000152 -0.000000187 -0.000000609 12 6 -0.000000017 -0.000000572 0.000000479 13 6 0.000000007 -0.000000062 -0.000000039 14 6 0.000000180 0.000000340 -0.000001076 15 6 0.000000173 -0.000000353 -0.000000627 16 6 0.000000092 -0.000000577 -0.000000141 17 6 -0.000000077 0.000000486 0.000000099 18 6 0.000000129 -0.000000243 -0.000000543 19 6 0.000000096 -0.000000571 -0.000000190 20 6 -0.000000078 0.000000509 0.000000073 21 6 -0.000000185 -0.000000912 0.000001431 22 6 0.000000225 -0.000000871 -0.000000686 23 6 0.000000030 -0.000000017 -0.000000075 24 6 0.000000066 0.000000125 -0.000000428 25 6 -0.000000363 -0.000000075 0.000001909 26 6 0.000000170 -0.000000096 -0.000000499 27 6 -0.000000012 0.000000739 -0.000000257 28 6 0.000000049 0.000000281 -0.000000466 29 6 -0.000000008 0.000001076 -0.000000030 30 6 -0.000000020 0.000000860 -0.000000186 31 6 -0.000000300 0.000001156 0.000000041 32 1 0.000000235 -0.000000597 -0.000000794 33 1 -0.000000044 -0.000000551 0.000000522 34 1 0.000000050 -0.000001037 0.000000325 35 1 0.000000094 0.000000758 -0.000000919 36 1 0.000000164 0.000000456 -0.000001096 37 1 0.000000271 0.000000240 -0.000001527 38 1 -0.000000184 0.000000527 0.000000643 39 1 -0.000000137 0.000000895 0.000000205 40 1 0.000000173 -0.000000985 -0.000000299 41 1 -0.000000138 0.000000933 0.000000159 42 1 -0.000000104 -0.000001342 0.000001279 43 1 0.000000297 -0.000001175 -0.000000757 44 1 -0.000000472 0.000000276 0.000002239 45 1 0.000000190 -0.000000569 -0.000000646 46 1 -0.000000080 0.000000896 -0.000000153 47 1 0.000000050 0.000000062 -0.000000436 48 1 -0.000000201 0.000001531 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000020 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.72514290D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.015544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798325 2.573594 2 9 0 -3.572327 -1.095909 1.759670 3 9 0 -7.055162 -1.116407 -1.391828 4 8 0 -0.881664 0.251765 -1.296565 5 7 0 -2.100862 2.061814 0.695097 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428290 8 7 0 -3.431123 3.812777 0.715477 9 7 0 8.647341 1.037878 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421190 0.808183 0.996139 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554461 -0.941470 15 6 0 0.474557 -1.415535 0.869727 16 6 0 -3.985490 -0.887742 0.477581 17 6 0 -3.549153 -0.280410 -1.777047 18 6 0 2.658455 -1.001099 1.070193 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888649 -0.493081 -2.102009 21 6 0 -3.084927 2.704286 1.356076 22 6 0 2.416299 -1.385631 2.367686 23 6 0 -5.756779 -0.905725 -1.099517 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799154 -0.368149 26 6 0 5.139250 -0.614008 1.258919 27 6 0 4.010810 -0.107289 -0.819312 28 6 0 6.345900 -0.201158 0.711873 29 6 0 5.213348 0.307432 -1.376606 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691125 -1.182596 32 1 0 -1.540983 -2.026098 1.019278 33 1 0 -0.359506 1.019334 1.139401 34 1 0 -1.841209 0.425657 1.925553 35 1 0 -0.158878 -2.148441 -1.712442 36 1 0 -1.805014 -2.721179 -1.371820 37 1 0 -0.415315 -3.518361 -0.614480 38 1 0 -1.052802 1.212437 -1.364472 39 1 0 -2.850142 0.033516 -2.542590 40 1 0 -6.007877 -1.435809 0.984259 41 1 0 -5.258280 -0.344630 -3.109979 42 1 0 -3.504667 2.338148 2.282327 43 1 0 3.104593 -1.445430 3.197563 44 1 0 -2.617166 4.566071 -1.130053 45 1 0 5.127246 -0.977103 2.280982 46 1 0 3.098141 -0.075174 -1.402105 47 1 0 7.255163 -0.238609 1.301748 48 1 0 5.246839 0.665986 -2.399665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802185 7 N 6.021778 4.783942 6.616475 2.806757 1.362279 8 N 7.242202 5.020506 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851589 9.567667 11.047221 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743291 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762167 3.700683 18 C 2.554217 6.269531 10.021437 4.438881 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040747 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194648 5.923444 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603761 25 C 7.163261 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739254 12.489298 6.597839 7.739325 27 C 4.998042 8.070470 11.126627 4.928792 6.659653 28 C 6.106560 10.013475 13.596018 7.515095 8.744663 29 C 6.318789 9.433646 12.350865 6.095792 7.801761 30 C 6.798241 10.333818 13.540946 7.306322 8.779782 31 C 8.226542 11.725275 14.803642 8.529975 10.010764 32 H 2.780858 2.353677 6.086637 3.314587 4.138791 33 H 3.351904 3.896307 7.469961 2.606864 2.077617 34 H 3.478420 2.310725 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489968 3.113942 5.218880 37 H 3.806421 4.633744 7.103606 3.859607 5.974480 38 H 5.276017 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774822 5.498988 42 H 5.943788 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242428 6.757208 44 H 8.098458 6.428130 7.214908 4.653271 3.141503 45 H 4.459626 8.715988 12.724779 7.100420 7.999725 46 H 4.926663 7.452105 10.206558 3.994606 5.999551 47 H 6.805867 10.871026 14.588053 8.555680 9.653765 48 H 7.141062 9.908685 12.471242 6.240750 8.094109 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642115 12.615619 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359459 4.739071 12.953578 2.585483 17 C 5.533397 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870976 4.801306 5.348180 13.630009 3.857804 21 C 6.051683 2.209457 1.326262 12.223753 3.629637 22 C 2.320325 6.532473 7.996598 7.796694 4.857186 23 C 7.427015 5.450257 5.564813 14.544832 4.347098 24 C 2.462241 6.700524 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662781 4.163408 26 C 3.756076 7.885378 9.661421 4.843463 6.865991 27 C 2.839148 6.478332 8.550138 4.846444 5.619285 28 C 4.892882 8.727887 10.568910 3.518430 7.961458 29 C 4.227274 7.475767 9.559870 3.520947 6.910814 30 C 5.089623 8.551518 10.529232 2.596307 7.988908 31 C 6.487794 9.674368 11.654767 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937438 2.743818 4.173472 9.426974 2.165717 34 H 4.051307 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565716 7.049371 11.111077 2.785710 37 H 3.283500 6.432211 8.038001 10.195578 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947464 39 H 5.313820 3.614354 5.023480 11.576240 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618100 5.378658 5.937731 14.050920 4.728058 42 H 6.403145 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399816 8.747861 7.766866 5.879752 44 H 7.109313 2.106054 2.153127 11.815279 5.000955 45 H 4.119029 8.312127 9.931738 5.643786 7.164700 46 H 2.457037 5.730404 7.888701 5.664870 4.831853 47 H 5.859346 9.680006 11.443520 3.498818 8.942894 48 H 4.855041 7.596767 9.742352 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569063 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717965 8.379651 6.637375 4.749029 27 C 5.235702 5.800049 7.084971 5.411804 4.131518 28 C 7.387083 7.837555 9.481630 7.716447 5.997691 29 C 6.600336 7.063835 8.354738 6.686948 5.520033 30 C 7.569652 7.996581 9.478825 7.745895 6.328445 31 C 8.946677 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650709 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907972 8.652042 6.940975 4.881739 46 H 4.579952 5.191940 6.236105 4.654907 3.720347 47 H 8.327715 8.744614 10.467185 8.689959 6.895536 48 H 7.060015 7.484271 8.597889 7.016978 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840911 4.573874 5.043305 22 C 6.693527 7.347581 1.374770 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956726 4.416601 7.272373 5.641807 5.158813 26 C 9.162222 9.209600 2.517896 10.531436 10.576825 27 C 8.138295 7.622353 2.489575 9.448136 8.999695 28 C 10.356830 10.203582 3.790191 11.719906 11.585260 29 C 9.459655 8.791321 3.771811 10.753240 10.159595 30 C 10.498890 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243218 5.719866 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585687 3.871392 4.122719 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181600 3.873810 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727555 4.830874 7.113644 4.420540 5.399414 43 H 7.614368 8.389061 2.218597 8.953258 9.637653 44 H 5.848151 4.977508 7.979138 6.432625 5.630218 45 H 9.289898 9.603795 2.749820 10.659571 10.943630 46 H 7.373691 6.661023 2.676362 8.640314 8.028283 47 H 11.289505 11.234499 4.665268 12.660538 12.614376 48 H 9.794310 8.868641 4.638838 11.035003 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934608 0.000000 26 C 8.868913 3.039610 11.152165 1.406588 9.066584 27 C 7.936419 3.785971 9.804173 1.406209 7.702175 28 C 9.889242 4.425659 12.257748 2.431607 9.869665 29 C 9.059461 4.970883 11.040481 2.431449 8.628028 30 C 9.982939 5.237013 12.215372 2.813405 9.676539 31 C 11.200035 6.645679 13.488121 4.245679 10.739938 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872678 6.152168 4.639151 3.882418 34 H 2.657685 4.647862 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766846 4.929724 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632482 5.965934 5.385467 7.644048 38 H 3.708979 5.719582 5.165676 5.633063 3.180315 39 H 4.731568 7.338950 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827950 9.486183 2.145993 9.897102 5.629578 42 H 1.080824 6.995117 5.199192 8.199052 3.155421 43 H 7.676026 1.079824 9.863067 2.953294 8.538016 44 H 3.141000 8.543577 6.308618 8.499101 1.081058 45 H 9.046981 2.742926 11.397143 2.166785 9.472284 46 H 7.318695 4.048893 8.898932 2.148982 6.977357 47 H 10.750863 5.085911 13.248463 3.414307 10.791204 48 H 9.363685 5.911745 11.191080 3.414182 8.700737 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537015 8.417767 33 H 5.737456 4.919908 6.828971 6.155793 7.016889 34 H 7.088872 6.485710 8.300281 7.790057 8.618188 35 H 6.265272 4.727608 7.209809 5.916494 7.067707 36 H 7.719053 6.400117 8.782351 7.643946 8.757384 37 H 6.542024 5.591775 7.647030 6.848312 7.788464 38 H 6.968471 5.261087 7.813466 6.331178 7.543006 39 H 8.871367 7.075463 9.757755 8.151957 9.444715 40 H 11.180753 10.266056 12.418308 11.598640 12.618269 41 H 11.281333 9.550891 12.218189 10.634131 11.930883 42 H 9.191295 8.490155 10.293109 9.670336 10.518879 43 H 2.930773 4.329796 4.270005 5.333142 5.316473 44 H 9.628208 8.115843 10.317738 8.917047 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631079 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597393 3.562721 40 H 13.977862 4.505864 6.160836 4.659637 6.480033 41 H 13.078833 5.804860 6.626886 6.134028 5.586658 42 H 11.782948 4.949545 3.596887 2.559689 6.876188 43 H 6.654799 5.163669 4.723460 5.438743 5.937391 44 H 10.961295 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949236 7.117122 6.727746 46 H 4.607560 5.584861 4.428602 5.976731 3.873360 47 H 2.679847 8.980372 7.719583 9.141901 8.228050 48 H 2.681615 8.062940 6.639348 8.306966 6.133111 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711029 43 H 6.827228 5.587349 6.720145 8.402113 9.377415 44 H 7.336352 8.394760 3.707971 4.753273 7.210396 45 H 8.027515 6.749938 7.501760 9.376935 11.219753 46 H 5.571642 4.981994 4.346227 6.057606 9.511342 47 H 9.767187 8.559494 8.845143 10.815275 13.320747 48 H 7.890373 7.263307 6.407473 8.122902 11.938891 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916974 4.170808 9.359750 0.000000 45 H 11.718431 9.246665 2.269488 10.116217 0.000000 46 H 8.533418 7.937017 4.799436 7.367489 4.300682 47 H 13.268792 11.107437 4.719933 11.245509 2.456075 48 H 10.577495 10.065090 6.354232 8.869337 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062393087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3092 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2264 2102. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000001103 -0.000000757 2 9 0.000000205 -0.000001118 -0.000000260 3 9 0.000000066 0.000000002 -0.000000089 4 8 -0.000000090 0.000000509 0.000000228 5 7 -0.000000173 -0.000000537 0.000001066 6 7 0.000000037 0.000000022 -0.000000503 7 7 -0.000000277 0.000000044 0.000001426 8 7 -0.000000322 -0.000000664 0.000001974 9 7 -0.000000272 0.000001481 0.000000110 10 6 0.000000027 -0.000000053 -0.000000023 11 6 0.000000170 -0.000000223 -0.000000629 12 6 -0.000000060 -0.000000582 0.000000495 13 6 0.000000036 -0.000000054 0.000000066 14 6 0.000000172 0.000000375 -0.000001052 15 6 0.000000265 -0.000000327 -0.000000682 16 6 0.000000059 -0.000000578 -0.000000177 17 6 -0.000000107 0.000000477 0.000000052 18 6 0.000000050 -0.000000265 -0.000000653 19 6 0.000000108 -0.000000567 -0.000000213 20 6 -0.000000073 0.000000505 0.000000086 21 6 -0.000000180 -0.000000875 0.000001469 22 6 0.000000243 -0.000000858 -0.000000650 23 6 -0.000000022 -0.000000029 -0.000000075 24 6 0.000000097 0.000000111 -0.000000368 25 6 -0.000000349 -0.000000037 0.000001805 26 6 0.000000115 -0.000000126 -0.000000465 27 6 -0.000000106 0.000000718 -0.000000211 28 6 0.000000045 0.000000207 -0.000000290 29 6 -0.000000179 0.000001110 -0.000000165 30 6 -0.000000112 0.000000812 -0.000000090 31 6 0.000000153 0.000001312 -0.000000165 32 1 0.000000190 -0.000000605 -0.000000794 33 1 -0.000000027 -0.000000554 0.000000521 34 1 0.000000063 -0.000001044 0.000000333 35 1 0.000000095 0.000000750 -0.000000916 36 1 0.000000160 0.000000455 -0.000001094 37 1 0.000000278 0.000000245 -0.000001525 38 1 -0.000000197 0.000000510 0.000000647 39 1 -0.000000143 0.000000892 0.000000196 40 1 0.000000171 -0.000000980 -0.000000305 41 1 -0.000000129 0.000000933 0.000000159 42 1 -0.000000083 -0.000001356 0.000001253 43 1 0.000000290 -0.000001168 -0.000000742 44 1 -0.000000476 0.000000282 0.000002232 45 1 0.000000194 -0.000000590 -0.000000688 46 1 -0.000000091 0.000000921 -0.000000145 47 1 0.000000100 0.000000045 -0.000000444 48 1 -0.000000184 0.000001577 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000029 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -7.64D-11 DEPred=-4.02D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.23514796D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 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0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.135167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798309 2.573604 2 9 0 -3.572329 -1.095900 1.759673 3 9 0 -7.055158 -1.116418 -1.391832 4 8 0 -0.881662 0.251760 -1.296564 5 7 0 -2.100864 2.061817 0.695089 6 7 0 1.546229 -1.029832 0.246302 7 7 0 -1.783323 2.763933 -0.428301 8 7 0 -3.431126 3.812779 0.715460 9 7 0 8.647339 1.037882 -1.643443 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586821 0.253550 12 6 0 -1.421191 0.808187 0.996137 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554464 -0.941457 15 6 0 0.474557 -1.415530 0.869735 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549150 -0.280420 -1.777048 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888645 -0.493094 -2.102012 21 6 0 -3.084930 2.704291 1.356065 22 6 0 2.416300 -1.385618 2.367693 23 6 0 -5.756777 -0.905734 -1.099520 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799152 -0.368165 26 6 0 5.139261 -0.614062 1.258901 27 6 0 4.010799 -0.107238 -0.819293 28 6 0 6.345910 -0.201211 0.711854 29 6 0 5.213336 0.307485 -1.376588 30 6 0 6.392703 0.264633 -0.614115 31 6 0 7.636224 0.691128 -1.182597 32 1 0 -1.540983 -2.026093 1.019288 33 1 0 -0.359507 1.019340 1.139398 34 1 0 -1.841210 0.425665 1.925552 35 1 0 -0.158878 -2.148448 -1.712430 36 1 0 -1.805014 -2.721186 -1.371806 37 1 0 -0.415314 -3.518363 -0.614462 38 1 0 -1.052802 1.212432 -1.364475 39 1 0 -2.850138 0.033503 -2.542592 40 1 0 -6.007878 -1.435806 0.984259 41 1 0 -5.258274 -0.344649 -3.109983 42 1 0 -3.504671 2.338156 2.282317 43 1 0 3.104593 -1.445407 3.197571 44 1 0 -2.617167 4.566066 -1.130072 45 1 0 5.127264 -0.977203 2.280947 46 1 0 3.098123 -0.075084 -1.402072 47 1 0 7.255181 -0.238704 1.301714 48 1 0 5.246819 0.666079 -2.399633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155358 3.642764 6.245114 2.954563 0.000000 6 N 2.575861 5.338006 8.756418 3.149218 4.802187 7 N 6.021775 4.783940 6.616476 2.806757 1.362279 8 N 7.242200 5.020503 6.470802 4.819633 2.199063 9 N 9.388163 12.862913 15.851585 9.567663 11.047219 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743289 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419975 2.829400 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269533 10.021436 4.438878 5.672149 19 C 6.561749 2.344075 2.353298 4.887276 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040745 3.852520 6.157229 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194645 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645591 11.182514 5.224099 6.603764 25 C 7.163259 5.423259 6.704750 4.054563 2.099989 26 C 4.729097 8.739264 12.489300 6.597845 7.739355 27 C 4.998041 8.070462 11.126619 4.928777 6.659623 28 C 6.106560 10.013484 13.596019 7.515100 8.744688 29 C 6.318788 9.433639 12.350858 6.095778 7.801734 30 C 6.798240 10.333818 13.540943 7.306319 8.779782 31 C 8.226542 11.725275 14.803639 8.529972 10.010763 32 H 2.780860 2.353677 6.086636 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369326 3.366453 2.063602 35 H 4.396068 4.981466 6.980441 2.540937 5.224346 36 H 4.792159 3.946026 5.489964 3.113945 5.218880 37 H 3.806422 4.633744 7.103603 3.859608 5.974480 38 H 5.276016 4.629980 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955275 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498990 42 H 5.943786 3.474259 6.167610 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242424 6.757205 44 H 8.098455 6.428128 7.214909 4.653271 3.141503 45 H 4.459626 8.716005 12.724784 7.100432 7.999777 46 H 4.926662 7.452089 10.206547 3.994577 5.999491 47 H 6.805867 10.871040 14.588057 8.555690 9.653806 48 H 7.141061 9.908672 12.471231 6.240730 8.094062 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633632 10.642112 12.615617 0.000000 10 C 3.241513 3.009683 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474146 4.460143 11.857890 1.542538 14 C 3.050988 5.430213 7.080513 10.145195 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533394 3.768998 4.793830 12.268256 2.560017 18 C 1.384441 6.012515 7.770601 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259844 3.879736 20 C 6.870973 4.801307 5.348182 13.630005 3.857804 21 C 6.051685 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532472 7.996599 7.796693 4.857185 23 C 7.427014 5.450258 5.564815 14.544829 4.347098 24 C 2.462241 6.700526 8.589658 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662778 4.163408 26 C 3.756074 7.885408 9.661458 4.843463 6.866000 27 C 2.839150 6.478299 8.550102 4.846445 5.619273 28 C 4.892881 8.727913 10.568943 3.518430 7.961465 29 C 4.227276 7.475736 9.559837 3.520947 6.910804 30 C 5.089623 8.551517 10.529232 2.596307 7.988907 31 C 6.487795 9.674366 11.654765 1.164033 9.306507 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426973 2.165717 34 H 4.051309 3.318353 3.932518 11.096044 2.198731 35 H 2.827601 5.330975 7.220698 9.365197 2.846585 36 H 4.087760 5.565717 7.049371 11.111078 2.785710 37 H 3.283497 6.432211 8.038001 10.195580 3.518495 38 H 3.791743 1.953776 4.091988 9.705721 1.947463 39 H 5.313817 3.614356 5.023483 11.576235 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618096 5.378660 5.937735 14.050915 4.728058 42 H 6.403147 3.239100 2.152896 12.836419 4.033929 43 H 3.363212 7.399812 8.747857 7.766864 5.879750 44 H 7.109314 2.106054 2.153128 11.815276 5.000955 45 H 4.119025 8.312180 9.931803 5.643787 7.164715 46 H 2.457041 5.730337 7.888631 5.664870 4.831829 47 H 5.859344 9.680049 11.443573 3.498818 8.942906 48 H 4.855043 7.596713 9.742292 3.503369 7.229676 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874755 5.847799 20 C 4.763358 4.828570 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212384 6.554951 24 C 4.958615 5.569066 7.078227 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194849 6.717988 8.379657 6.637359 4.749027 27 C 5.235704 5.800026 7.084961 5.411819 4.131519 28 C 7.387081 7.837574 9.481635 7.716434 5.997690 29 C 6.600338 7.063815 8.354728 6.686961 5.520034 30 C 7.569652 7.996581 9.478823 7.745895 6.328445 31 C 8.946678 9.316510 10.778630 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650706 6.483478 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962615 6.447265 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384081 6.908012 8.652053 6.940947 4.881735 46 H 4.579956 5.191895 6.236086 4.654939 3.720349 47 H 8.327712 8.744644 10.467194 8.689939 6.895534 48 H 7.060018 7.484237 8.597875 7.017002 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805973 4.352057 6.840913 4.573874 5.043308 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943453 7.846105 1.474391 9.299760 9.217414 25 C 4.956725 4.416603 7.272375 5.641807 5.158815 26 C 9.162229 9.209603 2.517896 10.531441 10.576826 27 C 8.138287 7.622343 2.489575 9.448128 8.999686 28 C 10.356836 10.203584 3.790191 11.719911 11.585261 29 C 9.459647 8.791312 3.771811 10.753233 10.159586 30 C 10.498889 10.024467 4.287608 11.829374 11.404245 31 C 11.845390 11.243214 5.719867 13.162127 12.614279 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901653 4.138220 4.797320 4.180591 5.133444 35 H 4.585685 3.871388 4.122717 5.609731 5.026198 36 H 3.396504 3.027139 5.370721 4.181596 3.873806 37 H 4.567154 4.653688 4.315410 5.530938 5.601406 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727554 4.830876 7.113647 4.420541 5.399417 43 H 7.614369 8.389060 2.218597 8.953260 9.637652 44 H 5.848150 4.977509 7.979140 6.432624 5.630220 45 H 9.289911 9.603801 2.749819 10.659581 10.943634 46 H 7.373675 6.661006 2.676362 8.640300 8.028269 47 H 11.289515 11.234504 4.665268 12.660546 12.614380 48 H 9.794298 8.868627 4.638838 11.034991 10.205875 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808633 2.546141 9.845982 0.000000 25 C 2.096542 7.723283 5.706256 7.934610 0.000000 26 C 8.868947 3.039611 11.152168 1.406588 9.066619 27 C 7.936388 3.785969 9.804165 1.406209 7.702139 28 C 9.889272 4.425659 12.257751 2.431607 9.869696 29 C 9.059431 4.970881 11.040473 2.431449 8.627994 30 C 9.982939 5.237012 12.215369 2.813405 9.676538 31 C 11.200034 6.645678 13.488118 4.245679 10.739936 32 H 4.987356 4.229479 4.849481 5.704779 6.083196 33 H 3.211532 3.872678 6.152169 4.639155 3.882418 34 H 2.657685 4.647863 5.123997 6.047187 4.151559 35 H 6.444107 4.884758 5.766842 4.929722 6.572525 36 H 6.206067 5.795436 4.357343 6.425138 6.646285 37 H 7.052038 4.632481 5.965931 5.385464 7.644048 38 H 3.708979 5.719581 5.165676 5.633063 3.180315 39 H 4.731571 7.338948 3.378339 7.478492 4.354886 40 H 5.081562 8.537164 2.164755 10.008284 6.384890 41 H 5.827954 9.486181 2.145993 9.897098 5.629581 42 H 1.080824 6.995118 5.199194 8.199056 3.155421 43 H 7.676023 1.079824 9.863068 2.953293 8.538012 44 H 3.141001 8.543576 6.308619 8.499103 1.081058 45 H 9.047041 2.742929 11.397149 2.166785 9.472345 46 H 7.318633 4.048890 8.898919 2.148982 6.977285 47 H 10.750910 5.085912 13.248468 3.414307 10.791255 48 H 9.363633 5.911743 11.191068 3.414182 8.700676 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417768 33 H 5.737484 4.919881 6.828994 6.155770 7.016890 34 H 7.088895 6.485690 8.300300 7.790040 8.618189 35 H 6.265255 4.727625 7.209796 5.916509 7.067706 36 H 7.719038 6.400131 8.782339 7.643959 8.757384 37 H 6.541999 5.591798 7.647010 6.848332 7.788463 38 H 6.968488 5.261065 7.813480 6.331158 7.543004 39 H 8.871368 7.075452 9.757756 8.151947 9.444710 40 H 11.180759 10.266050 12.418313 11.598634 12.618269 41 H 11.281332 9.550882 12.218188 10.634122 11.930878 42 H 9.191328 8.490125 10.293138 9.670308 10.518880 43 H 2.930776 4.329792 4.270005 5.333138 5.316470 44 H 9.628244 8.115805 10.317770 8.917010 9.997315 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977616 2.631077 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504036 4.731509 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903081 1.774249 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597395 3.562717 40 H 13.977862 4.505864 6.160836 4.659638 6.480030 41 H 13.078827 5.804859 6.626887 6.134030 5.586652 42 H 11.782948 4.949543 3.596887 2.559688 6.876187 43 H 6.654797 5.163670 4.723456 5.438742 5.937392 44 H 10.961293 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867130 5.949284 7.117161 6.727717 46 H 4.607560 5.584865 4.428548 5.976691 3.873398 47 H 2.679847 8.980369 7.719618 9.141931 8.228029 48 H 2.681615 8.062944 6.639310 8.306936 6.133137 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986713 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711029 43 H 6.827230 5.587350 6.720142 8.402111 9.377418 44 H 7.336353 8.394760 3.707971 4.753275 7.210395 45 H 8.027488 6.749893 7.501788 9.376940 11.219764 46 H 5.571671 4.982041 4.346180 6.057588 9.511329 47 H 9.767168 8.559462 8.845165 10.815279 13.320757 48 H 7.890396 7.263342 6.407439 8.122887 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359746 0.000000 45 H 11.718433 9.246725 2.269496 10.116279 0.000000 46 H 8.533404 7.936960 4.799431 7.367414 4.300682 47 H 13.268793 11.107484 4.719935 11.245562 2.456076 48 H 10.577483 10.065042 6.354227 8.869271 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063881131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3188. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000001103 -0.000000872 2 9 0.000000154 -0.000001112 -0.000000281 3 9 -0.000000043 -0.000000012 -0.000000117 4 8 -0.000000097 0.000000476 0.000000158 5 7 -0.000000186 -0.000000436 0.000001153 6 7 0.000000126 -0.000000000 -0.000000468 7 7 -0.000000239 0.000000028 0.000001262 8 7 -0.000000309 -0.000000640 0.000001963 9 7 -0.000000137 0.000001528 0.000000047 10 6 -0.000000036 -0.000000121 0.000000086 11 6 0.000000116 -0.000000166 -0.000000639 12 6 0.000000009 -0.000000609 0.000000455 13 6 -0.000000008 -0.000000052 -0.000000117 14 6 0.000000174 0.000000316 -0.000001093 15 6 0.000000100 -0.000000356 -0.000000582 16 6 0.000000128 -0.000000579 -0.000000107 17 6 -0.000000045 0.000000492 0.000000141 18 6 0.000000196 -0.000000223 -0.000000456 19 6 0.000000078 -0.000000576 -0.000000178 20 6 -0.000000089 0.000000511 0.000000064 21 6 -0.000000198 -0.000000872 0.000001345 22 6 0.000000260 -0.000000865 -0.000000731 23 6 0.000000099 -0.000000002 -0.000000062 24 6 0.000000095 0.000000129 -0.000000428 25 6 -0.000000379 -0.000000128 0.000002005 26 6 0.000000106 -0.000000100 -0.000000527 27 6 0.000000001 0.000000731 -0.000000228 28 6 0.000000004 0.000000264 -0.000000432 29 6 -0.000000020 0.000001059 -0.000000010 30 6 -0.000000038 0.000000876 -0.000000235 31 6 -0.000000330 0.000001145 0.000000053 32 1 0.000000261 -0.000000594 -0.000000792 33 1 -0.000000043 -0.000000535 0.000000525 34 1 0.000000032 -0.000001032 0.000000330 35 1 0.000000093 0.000000764 -0.000000919 36 1 0.000000169 0.000000456 -0.000001096 37 1 0.000000268 0.000000232 -0.000001528 38 1 -0.000000176 0.000000565 0.000000644 39 1 -0.000000135 0.000000890 0.000000212 40 1 0.000000174 -0.000000989 -0.000000290 41 1 -0.000000142 0.000000934 0.000000152 42 1 -0.000000109 -0.000001325 0.000001287 43 1 0.000000277 -0.000001172 -0.000000808 44 1 -0.000000473 0.000000267 0.000002247 45 1 0.000000196 -0.000000557 -0.000000644 46 1 -0.000000059 0.000000897 -0.000000156 47 1 0.000000076 0.000000067 -0.000000420 48 1 -0.000000201 0.000001531 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000028 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 2.86D-11 DEPred=-9.14D-12 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.24052546D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 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2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13412 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.589495D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798328 2.573592 2 9 0 -3.572326 -1.095908 1.759671 3 9 0 -7.055163 -1.116405 -1.391826 4 8 0 -0.881665 0.251764 -1.296567 5 7 0 -2.100862 2.061814 0.695096 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763934 -0.428292 8 7 0 -3.431122 3.812777 0.715477 9 7 0 8.647342 1.037880 -1.643439 10 6 0 -1.568006 -0.225721 -0.156630 11 6 0 -0.895568 -1.586823 0.253540 12 6 0 -1.421189 0.808183 0.996138 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554461 -0.941471 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985490 -0.887741 0.477582 17 6 0 -3.549154 -0.280410 -1.777046 18 6 0 2.658455 -1.001100 1.070193 19 6 0 -5.327561 -1.112581 0.206107 20 6 0 -4.888650 -0.493081 -2.102008 21 6 0 -3.084926 2.704286 1.356076 22 6 0 2.416299 -1.385633 2.367686 23 6 0 -5.756780 -0.905725 -1.099516 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611853 3.799153 -0.368150 26 6 0 5.139250 -0.614007 1.258920 27 6 0 4.010810 -0.107290 -0.819312 28 6 0 6.345900 -0.201157 0.711875 29 6 0 5.213348 0.307432 -1.376606 30 6 0 6.392705 0.264633 -0.614114 31 6 0 7.636226 0.691126 -1.182594 32 1 0 -1.540983 -2.026099 1.019277 33 1 0 -0.359505 1.019334 1.139399 34 1 0 -1.841207 0.425657 1.925552 35 1 0 -0.158878 -2.148441 -1.712443 36 1 0 -1.805015 -2.721179 -1.371822 37 1 0 -0.415316 -3.518361 -0.614481 38 1 0 -1.052802 1.212437 -1.364473 39 1 0 -2.850143 0.033515 -2.542590 40 1 0 -6.007876 -1.435808 0.984262 41 1 0 -5.258282 -0.344630 -3.109978 42 1 0 -3.504665 2.338148 2.282328 43 1 0 3.104593 -1.445433 3.197563 44 1 0 -2.617167 4.566070 -1.130054 45 1 0 5.127245 -0.977101 2.280983 46 1 0 3.098142 -0.075175 -1.402105 47 1 0 7.255162 -0.238607 1.301750 48 1 0 5.246840 0.665985 -2.399665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155361 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338003 8.756420 3.149220 4.802184 7 N 6.021780 4.783941 6.616474 2.806757 1.362279 8 N 7.242203 5.020505 6.470799 4.819633 2.199063 9 N 9.388163 12.862911 15.851590 9.567668 11.047220 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743292 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126609 6.419979 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051566 4.330733 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762167 3.700683 18 C 2.554216 6.269530 10.021438 4.438882 5.672146 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040748 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194649 5.923444 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645588 11.182517 5.224102 6.603760 25 C 7.163263 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739253 12.489298 6.597840 7.739324 27 C 4.998042 8.070469 11.126628 4.928793 6.659653 28 C 6.106560 10.013474 13.596018 7.515096 8.744661 29 C 6.318789 9.433646 12.350867 6.095793 7.801761 30 C 6.798241 10.333817 13.540947 7.306323 8.779782 31 C 8.226543 11.725274 14.803643 8.529976 10.010763 32 H 2.780858 2.353677 6.086636 3.314587 4.138791 33 H 3.351906 3.896307 7.469961 2.606864 2.077617 34 H 3.478421 2.310725 6.369324 3.366453 2.063602 35 H 4.396067 4.981468 6.980447 2.540937 5.224346 36 H 4.792158 3.946029 5.489969 3.113941 5.218880 37 H 3.806420 4.633745 7.103607 3.859607 5.974480 38 H 5.276019 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498987 42 H 5.943788 3.474261 6.167607 4.903225 2.136897 43 H 2.457794 6.838929 11.153088 6.242429 6.757209 44 H 8.098459 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715986 12.724779 7.100420 7.999723 46 H 4.926663 7.452105 10.206560 3.994608 5.999551 47 H 6.805867 10.871024 14.588053 8.555681 9.653764 48 H 7.141062 9.908684 12.471244 6.240751 8.094109 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642115 12.615618 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504530 4.492448 5.983152 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050991 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533397 3.768996 4.793828 12.268262 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259846 3.879736 20 C 6.870976 4.801305 5.348179 13.630011 3.857804 21 C 6.051682 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532474 7.996599 7.796694 4.857186 23 C 7.427016 5.450256 5.564813 14.544833 4.347098 24 C 2.462242 6.700525 8.589654 5.409710 5.570159 25 C 6.402054 1.327313 1.358541 11.662781 4.163408 26 C 3.756076 7.885378 9.661419 4.843463 6.865991 27 C 2.839148 6.478333 8.550138 4.846445 5.619285 28 C 4.892882 8.727887 10.568909 3.518430 7.961458 29 C 4.227274 7.475768 9.559870 3.520947 6.910815 30 C 5.089623 8.551518 10.529231 2.596307 7.988908 31 C 6.487794 9.674368 11.654766 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937437 2.743818 4.173472 9.426973 2.165717 34 H 4.051305 3.318353 3.932517 11.096043 2.198730 35 H 2.827603 5.330975 7.220699 9.365197 2.846585 36 H 4.087762 5.565715 7.049371 11.111078 2.785709 37 H 3.283501 6.432211 8.038001 10.195580 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947464 39 H 5.313821 3.614354 5.023481 11.576242 2.721008 40 H 7.600916 6.122090 5.853166 15.093023 4.741138 41 H 7.618101 5.378657 5.937731 14.050923 4.728058 42 H 6.403144 3.239101 2.152896 12.836418 4.033930 43 H 3.363211 7.399818 8.747862 7.766866 5.879752 44 H 7.109313 2.106054 2.153127 11.815280 5.000955 45 H 4.119029 8.312127 9.931736 5.643786 7.164700 46 H 2.457037 5.730406 7.888702 5.664870 4.831854 47 H 5.859346 9.680006 11.443518 3.498818 8.942894 48 H 4.855041 7.596768 9.742352 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853123 4.508255 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463461 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717964 8.379651 6.637376 4.749029 27 C 5.235702 5.800049 7.084972 5.411804 4.131518 28 C 7.387083 7.837553 9.481631 7.716448 5.997691 29 C 6.600336 7.063834 8.354738 6.686948 5.520033 30 C 7.569652 7.996580 9.478826 7.745896 6.328445 31 C 8.946678 9.316509 10.778633 9.055800 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260864 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772362 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106205 3.433351 5.650709 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649761 43 H 4.968757 5.514323 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907970 8.652042 6.940976 4.881739 46 H 4.579952 5.191940 6.236106 4.654907 3.720347 47 H 8.327715 8.744612 10.467185 8.689960 6.895536 48 H 7.060015 7.484270 8.597890 7.016979 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352055 6.840910 4.573873 5.043305 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846109 1.474391 9.299760 9.217418 25 C 4.956725 4.416601 7.272374 5.641806 5.158812 26 C 9.162221 9.209600 2.517896 10.531435 10.576826 27 C 8.138296 7.622354 2.489575 9.448136 8.999697 28 C 10.356829 10.203583 3.790191 11.719906 11.585261 29 C 9.459655 8.791323 3.771811 10.753241 10.159597 30 C 10.498890 10.024472 4.287608 11.829375 11.404250 31 C 11.845391 11.243219 5.719867 13.162129 12.614285 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513186 3.632496 5.486135 5.771246 34 H 2.901652 4.138218 4.797316 4.180590 5.133442 35 H 4.585688 3.871393 4.122720 5.609735 5.026204 36 H 3.396507 3.027141 5.370724 4.181601 3.873810 37 H 4.567155 4.653689 4.315414 5.530940 5.601409 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976609 3.404551 1.083821 42 H 3.727555 4.830875 7.113643 4.420540 5.399414 43 H 7.614367 8.389062 2.218597 8.953257 9.637653 44 H 5.848150 4.977507 7.979139 6.432623 5.630217 45 H 9.289897 9.603795 2.749820 10.659570 10.943630 46 H 7.373692 6.661024 2.676362 8.640314 8.028285 47 H 11.289504 11.234500 4.665268 12.660537 12.614377 48 H 9.794311 8.868643 4.638838 11.035003 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808629 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706254 7.934608 0.000000 26 C 8.868911 3.039610 11.152165 1.406588 9.066584 27 C 7.936419 3.785971 9.804174 1.406209 7.702176 28 C 9.889240 4.425659 12.257749 2.431607 9.869665 29 C 9.059460 4.970883 11.040482 2.431449 8.628029 30 C 9.982938 5.237013 12.215373 2.813405 9.676539 31 C 11.200034 6.645679 13.488122 4.245679 10.739938 32 H 4.987358 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872679 6.152168 4.639150 3.882418 34 H 2.657685 4.647861 5.123995 6.047183 4.151559 35 H 6.444108 4.884758 5.766847 4.929725 6.572525 36 H 6.206068 5.795437 4.357347 6.425141 6.646283 37 H 7.052039 4.632482 5.965934 5.385468 7.644048 38 H 3.708980 5.719584 5.165676 5.633063 3.180315 39 H 4.731569 7.338951 3.378339 7.478497 4.354883 40 H 5.081561 8.537160 2.164755 10.008282 6.384889 41 H 5.827950 9.486183 2.145993 9.897103 5.629578 42 H 1.080824 6.995116 5.199192 8.199051 3.155421 43 H 7.676026 1.079824 9.863067 2.953294 8.538018 44 H 3.141000 8.543579 6.308617 8.499102 1.081058 45 H 9.046978 2.742926 11.397143 2.166785 9.472284 46 H 7.318695 4.048893 8.898933 2.148982 6.977358 47 H 10.750861 5.085911 13.248463 3.414307 10.791204 48 H 9.363684 5.911745 11.191081 3.414182 8.700739 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737455 4.919907 6.828970 6.155792 7.016888 34 H 7.088870 6.485709 8.300279 7.790056 8.618186 35 H 6.265273 4.727608 7.209810 5.916495 7.067707 36 H 7.719054 6.400117 8.782352 7.643947 8.757385 37 H 6.542026 5.591775 7.647032 6.848313 7.788465 38 H 6.968472 5.261088 7.813467 6.331179 7.543007 39 H 8.871368 7.075464 9.757757 8.151960 9.444717 40 H 11.180752 10.266056 12.418307 11.598640 12.618269 41 H 11.281334 9.550893 12.218190 10.634134 11.930885 42 H 9.191292 8.490154 10.293106 9.670334 10.518877 43 H 2.930773 4.329796 4.270005 5.333142 5.316473 44 H 9.628209 8.115845 10.317738 8.917049 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268789 0.000000 34 H 9.977614 2.631079 1.779307 0.000000 35 H 8.313094 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558132 1.775899 37 H 9.103288 2.482566 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594620 4.317732 4.553259 4.597393 3.562721 40 H 13.977862 4.505864 6.160835 4.659636 6.480034 41 H 13.078835 5.804859 6.626886 6.134028 5.586659 42 H 11.782946 4.949546 3.596887 2.559689 6.876189 43 H 6.654799 5.163669 4.723461 5.438743 5.937391 44 H 10.961296 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949234 7.117119 6.727747 46 H 4.607560 5.584861 4.428602 5.976730 3.873360 47 H 2.679847 8.980372 7.719581 9.141899 8.228051 48 H 2.681615 8.062940 6.639347 8.306965 6.133111 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832114 0.000000 39 H 3.170384 4.718243 2.451173 0.000000 40 H 4.986718 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711028 43 H 6.827228 5.587348 6.720147 8.402114 9.377414 44 H 7.336351 8.394760 3.707971 4.753272 7.210394 45 H 8.027516 6.749940 7.501760 9.376936 11.219752 46 H 5.571642 4.981994 4.346228 6.057608 9.511342 47 H 9.767188 8.559496 8.845143 10.815277 13.320746 48 H 7.890373 7.263308 6.407474 8.122904 11.938891 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670426 0.000000 44 H 5.916973 4.170808 9.359753 0.000000 45 H 11.718432 9.246662 2.269488 10.116217 0.000000 46 H 8.533420 7.937017 4.799436 7.367491 4.300682 47 H 13.268793 11.107434 4.719932 11.245509 2.456074 48 H 10.577498 10.065089 6.354232 8.869339 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062239423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001094 -0.000000785 2 9 0.000000202 -0.000001124 -0.000000250 3 9 0.000000076 0.000000004 -0.000000088 4 8 -0.000000134 0.000000608 0.000000271 5 7 -0.000000068 -0.000000461 0.000000818 6 7 -0.000000057 0.000000029 -0.000000501 7 7 -0.000000475 -0.000000100 0.000001833 8 7 -0.000000516 -0.000000370 0.000001933 9 7 -0.000000229 0.000001498 0.000000092 10 6 0.000000055 0.000000010 -0.000000010 11 6 0.000000187 -0.000000210 -0.000000558 12 6 -0.000000103 -0.000000423 0.000000526 13 6 0.000000011 -0.000000097 0.000000085 14 6 0.000000175 0.000000391 -0.000001042 15 6 0.000000263 -0.000000348 -0.000000708 16 6 0.000000075 -0.000000552 -0.000000291 17 6 -0.000000060 0.000000473 0.000000111 18 6 0.000000070 -0.000000265 -0.000000698 19 6 0.000000139 -0.000000569 -0.000000183 20 6 -0.000000058 0.000000511 0.000000064 21 6 0.000000095 -0.000001269 0.000001509 22 6 0.000000191 -0.000000871 -0.000000623 23 6 -0.000000073 -0.000000044 -0.000000064 24 6 0.000000019 0.000000114 -0.000000429 25 6 -0.000000154 -0.000000079 0.000001589 26 6 0.000000278 -0.000000097 -0.000000470 27 6 -0.000000055 0.000000762 -0.000000288 28 6 0.000000128 0.000000282 -0.000000485 29 6 -0.000000057 0.000001115 -0.000000088 30 6 -0.000000061 0.000000802 -0.000000045 31 6 -0.000000128 0.000001217 -0.000000043 32 1 0.000000212 -0.000000603 -0.000000816 33 1 -0.000000111 -0.000000592 0.000000514 34 1 0.000000100 -0.000001028 0.000000295 35 1 0.000000093 0.000000743 -0.000000922 36 1 0.000000168 0.000000454 -0.000001095 37 1 0.000000281 0.000000239 -0.000001531 38 1 -0.000000172 0.000000396 0.000000625 39 1 -0.000000157 0.000000891 0.000000203 40 1 0.000000166 -0.000000979 -0.000000311 41 1 -0.000000134 0.000000932 0.000000155 42 1 -0.000000140 -0.000001355 0.000001318 43 1 0.000000329 -0.000001172 -0.000000695 44 1 -0.000000504 0.000000333 0.000002223 45 1 0.000000176 -0.000000611 -0.000000643 46 1 -0.000000098 0.000000913 -0.000000133 47 1 0.000000016 0.000000041 -0.000000474 48 1 -0.000000200 0.000001555 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000053 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -2.23D-11 DEPred=-9.59D-12 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.76174352D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 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-0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.333886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798308 2.573607 2 9 0 -3.572333 -1.095900 1.759672 3 9 0 -7.055156 -1.116419 -1.391838 4 8 0 -0.881660 0.251759 -1.296561 5 7 0 -2.100864 2.061818 0.695089 6 7 0 1.546229 -1.029832 0.246304 7 7 0 -1.783321 2.763932 -0.428300 8 7 0 -3.431124 3.812781 0.715457 9 7 0 8.647336 1.037884 -1.643447 10 6 0 -1.568006 -0.225721 -0.156625 11 6 0 -0.895568 -1.586821 0.253554 12 6 0 -1.421193 0.808188 0.996139 13 6 0 -3.056805 -0.467990 -0.479436 14 6 0 -0.814546 -2.554466 -0.941452 15 6 0 0.474557 -1.415530 0.869738 16 6 0 -3.985492 -0.887740 0.477581 17 6 0 -3.549147 -0.280421 -1.777048 18 6 0 2.658456 -1.001096 1.070197 19 6 0 -5.327562 -1.112583 0.206102 20 6 0 -4.888642 -0.493095 -2.102014 21 6 0 -3.084931 2.704293 1.356063 22 6 0 2.416301 -1.385617 2.367694 23 6 0 -5.756775 -0.905735 -1.099524 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611851 3.799152 -0.368167 26 6 0 5.139262 -0.614069 1.258897 27 6 0 4.010796 -0.107230 -0.819291 28 6 0 6.345911 -0.201218 0.711849 29 6 0 5.213332 0.307493 -1.376587 30 6 0 6.392701 0.264634 -0.614118 31 6 0 7.636221 0.691129 -1.182600 32 1 0 -1.540983 -2.026092 1.019293 33 1 0 -0.359509 1.019340 1.139403 34 1 0 -1.841214 0.425666 1.925554 35 1 0 -0.158879 -2.148450 -1.712426 36 1 0 -1.805015 -2.721189 -1.371800 37 1 0 -0.415314 -3.518364 -0.614456 38 1 0 -1.052800 1.212430 -1.364473 39 1 0 -2.850134 0.033502 -2.542591 40 1 0 -6.007879 -1.435807 0.984255 41 1 0 -5.258269 -0.344650 -3.109986 42 1 0 -3.504674 2.338159 2.282314 43 1 0 3.104595 -1.445405 3.197572 44 1 0 -2.617162 4.566066 -1.130075 45 1 0 5.127268 -0.977218 2.280940 46 1 0 3.098118 -0.075070 -1.402067 47 1 0 7.255184 -0.238717 1.301706 48 1 0 5.246813 0.666094 -2.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457590 0.000000 3 F 8.784497 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155359 3.642766 6.245115 2.954562 0.000000 6 N 2.575861 5.338007 8.756417 3.149214 4.802186 7 N 6.021775 4.783941 6.616478 2.806756 1.362278 8 N 7.242202 5.020506 6.470804 4.819632 2.199063 9 N 9.388163 12.862914 15.851580 9.567659 11.047216 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743291 2.972531 6.414678 2.420161 1.457454 13 C 5.060681 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126605 6.419973 2.829400 5.063887 15 C 1.768499 4.155895 7.867705 3.051562 4.330732 16 C 5.261373 1.363008 3.601369 3.752307 3.506996 17 C 6.304472 3.629592 3.624828 2.762167 3.700685 18 C 2.554217 6.269536 10.021436 4.438875 5.672149 19 C 6.561752 2.344075 2.353298 4.887275 4.552747 20 C 7.443160 4.124157 2.363614 4.154451 4.703517 21 C 6.040748 3.852522 6.157230 4.231516 1.348350 22 C 1.725421 6.026388 10.193873 5.194643 5.923445 23 C 7.528239 3.603187 1.347453 5.014515 5.039116 24 C 4.000363 7.645594 11.182513 5.224095 6.603763 25 C 7.163259 5.423262 6.704752 4.054562 2.099989 26 C 4.729098 8.739269 12.489299 6.597843 7.739359 27 C 4.998041 8.070462 11.126615 4.928771 6.659617 28 C 6.106560 10.013488 13.596018 7.515098 8.744691 29 C 6.318788 9.433639 12.350853 6.095773 7.801728 30 C 6.798240 10.333820 13.540939 7.306315 8.779781 31 C 8.226542 11.725277 14.803634 8.529967 10.010761 32 H 2.780860 2.353677 6.086638 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478422 2.310726 6.369326 3.366453 2.063602 35 H 4.396068 4.981465 6.980437 2.540937 5.224346 36 H 4.792158 3.946023 5.489961 3.113946 5.218880 37 H 3.806421 4.633743 7.103602 3.859608 5.974480 38 H 5.276015 4.629981 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955279 2.578507 2.616222 5.859020 5.251834 41 H 8.399982 5.207719 2.603164 4.774821 5.498990 42 H 5.943790 3.474262 6.167611 4.903224 2.136897 43 H 2.457794 6.838938 11.153092 6.242422 6.757206 44 H 8.098455 6.428130 7.214912 4.653270 3.141504 45 H 4.459626 8.716012 12.724785 7.100431 7.999785 46 H 4.926662 7.452087 10.206541 3.994569 5.999480 47 H 6.805867 10.871045 14.588056 8.555688 9.653812 48 H 7.141061 9.908670 12.471225 6.240723 8.094053 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642106 12.615612 0.000000 10 C 3.241512 3.009683 4.532243 10.400026 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446446 3.625767 10.411313 1.555437 13 C 4.693643 3.474147 4.460143 11.857887 1.542538 14 C 3.050988 5.430212 7.080512 10.145195 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538376 4.359459 4.739072 12.953575 2.585483 17 C 5.533392 3.768998 4.793830 12.268250 2.560017 18 C 1.384441 6.012513 7.770601 6.883893 4.468700 19 C 6.874406 5.290697 5.302370 14.259842 3.879737 20 C 6.870971 4.801308 5.348183 13.629999 3.857804 21 C 6.051685 2.209456 1.326262 12.223749 3.629637 22 C 2.320325 6.532470 7.996600 7.796692 4.857185 23 C 7.427012 5.450260 5.564817 14.544824 4.347098 24 C 2.462242 6.700523 8.589657 5.409709 5.570157 25 C 6.402053 1.327313 1.358541 11.662771 4.163408 26 C 3.756074 7.885410 9.661462 4.843462 6.866001 27 C 2.839151 6.478289 8.550094 4.846444 5.619270 28 C 4.892881 8.727913 10.568946 3.518430 7.961465 29 C 4.227276 7.475727 9.559828 3.520946 6.910801 30 C 5.089623 8.551512 10.529229 2.596307 7.988905 31 C 6.487795 9.674360 11.654761 1.164033 9.306505 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426974 2.165716 34 H 4.051311 3.318353 3.932518 11.096046 2.198731 35 H 2.827600 5.330974 7.220697 9.365197 2.846584 36 H 4.087760 5.565717 7.049371 11.111078 2.785711 37 H 3.283496 6.432211 8.038001 10.195579 3.518495 38 H 3.791740 1.953775 4.091987 9.705716 1.947463 39 H 5.313814 3.614355 5.023482 11.576228 2.721008 40 H 7.600917 6.122093 5.853170 15.093021 4.741138 41 H 7.618093 5.378660 5.937735 14.050907 4.728058 42 H 6.403149 3.239100 2.152896 12.836419 4.033929 43 H 3.363212 7.399810 8.747859 7.766863 5.879750 44 H 7.109311 2.106054 2.153128 11.815266 5.000955 45 H 4.119024 8.312186 9.931813 5.643786 7.164717 46 H 2.457042 5.730322 7.888618 5.664870 4.831824 47 H 5.859344 9.680051 11.443579 3.498817 8.942906 48 H 4.855044 7.596700 9.742279 3.503369 7.229672 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924853 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853119 4.508257 17 C 3.587689 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457546 4.424165 2.458007 4.874753 5.847800 20 C 4.763358 4.828570 2.447246 4.711095 6.200492 21 C 4.941912 2.548094 3.665136 6.171528 5.466205 22 C 3.934279 4.628207 6.237234 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212383 6.554951 24 C 4.958615 5.569067 7.078226 5.360963 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184758 26 C 6.194848 6.717993 8.379658 6.637357 4.749027 27 C 5.235704 5.800024 7.084958 5.411821 4.131519 28 C 7.387081 7.837578 9.481635 7.716432 5.997690 29 C 6.600338 7.063812 8.354725 6.686963 5.520034 30 C 7.569651 7.996582 9.478821 7.745895 6.328445 31 C 8.946677 9.316509 10.778627 9.055799 7.742063 32 H 1.093561 2.836904 2.640376 2.156713 2.111292 33 H 2.804311 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141265 35 H 2.173296 4.203744 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723345 38 H 3.237058 2.423142 2.761003 3.798055 3.772359 39 H 3.776798 3.894178 2.133264 3.661263 4.979684 40 H 5.166474 5.106207 3.433351 5.650704 6.483479 41 H 5.647084 5.736938 3.432412 5.415950 7.060473 42 H 5.131156 2.887205 3.962615 6.447265 5.649763 43 H 4.968757 5.514321 7.241449 5.806996 3.512379 44 H 6.537303 4.480265 5.094932 7.347583 7.024063 45 H 6.384080 6.908019 8.652055 6.940942 4.881735 46 H 4.579956 5.191888 6.236081 4.654944 3.720349 47 H 8.327711 8.744649 10.467194 8.689936 6.895534 48 H 7.060019 7.484232 8.597870 7.017005 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867351 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805974 4.352056 6.840915 4.573876 5.043308 22 C 6.693531 7.347579 1.374771 8.044528 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846102 1.474391 9.299760 9.217411 25 C 4.956727 4.416603 7.272373 5.641809 5.158816 26 C 9.162232 9.209601 2.517896 10.531443 10.576825 27 C 8.138285 7.622338 2.489575 9.448126 8.999681 28 C 10.356837 10.203581 3.790191 11.719912 11.585258 29 C 9.459645 8.791306 3.771811 10.753230 10.159580 30 C 10.498889 10.024462 4.287608 11.829372 11.404240 31 C 11.845389 11.243208 5.719866 13.162125 12.614273 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150026 4.513187 3.632500 5.486136 5.771246 34 H 2.901653 4.138219 4.797323 4.180592 5.133444 35 H 4.585682 3.871385 4.122716 5.609728 5.026195 36 H 3.396501 3.027139 5.370721 4.181593 3.873806 37 H 4.567153 4.653687 4.315409 5.530937 5.601405 38 H 4.050255 2.937784 4.959913 5.113314 4.262214 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727556 4.830876 7.113650 4.420543 5.399417 43 H 7.614373 8.389060 2.218597 8.953264 9.637652 44 H 5.848152 4.977510 7.979137 6.432627 5.630222 45 H 9.289914 9.603801 2.749819 10.659585 10.943634 46 H 7.373671 6.660999 2.676362 8.640296 8.028262 47 H 11.289517 11.234502 4.665268 12.660548 12.614378 48 H 9.794294 8.868620 4.638838 11.034987 10.205868 21 22 23 24 25 21 C 0.000000 22 C 6.929236 0.000000 23 C 5.118687 8.891066 0.000000 24 C 7.808634 2.546142 9.845980 0.000000 25 C 2.096543 7.723282 5.706259 7.934607 0.000000 26 C 8.868953 3.039612 11.152168 1.406588 9.066621 27 C 7.936382 3.785969 9.804161 1.406209 7.702129 28 C 9.889276 4.425660 12.257750 2.431607 9.869696 29 C 9.059425 4.970881 11.040468 2.431449 8.627983 30 C 9.982938 5.237012 12.215366 2.813405 9.676532 31 C 11.200032 6.645678 13.488114 4.245679 10.739930 32 H 4.987356 4.229479 4.849483 5.704779 6.083196 33 H 3.211531 3.872678 6.152169 4.639156 3.882418 34 H 2.657685 4.647867 5.123997 6.047191 4.151559 35 H 6.444107 4.884757 5.766838 4.929722 6.572524 36 H 6.206067 5.795436 4.357340 6.425138 6.646285 37 H 7.052038 4.632480 5.965930 5.385463 7.644048 38 H 3.708979 5.719579 5.165676 5.633059 3.180314 39 H 4.731570 7.338947 3.378339 7.478487 4.354885 40 H 5.081564 8.537168 2.164755 10.008285 6.384893 41 H 5.827954 9.486181 2.145993 9.897094 5.629582 42 H 1.080824 6.995122 5.199195 8.199059 3.155422 43 H 7.676026 1.079824 9.863070 2.953293 8.538011 44 H 3.141001 8.543575 6.308622 8.499099 1.081059 45 H 9.047051 2.742930 11.397151 2.166785 9.472352 46 H 7.318622 4.048890 8.898913 2.148983 6.977270 47 H 10.750918 5.085912 13.248468 3.414307 10.791258 48 H 9.363623 5.911742 11.191062 3.414182 8.700661 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155053 8.101098 7.537018 8.417768 33 H 5.737490 4.919878 6.828998 6.155769 7.016891 34 H 7.088902 6.485689 8.300306 7.790040 8.618191 35 H 6.265253 4.727627 7.209794 5.916511 7.067706 36 H 7.719035 6.400133 8.782337 7.643961 8.757384 37 H 6.541995 5.591801 7.647006 6.848335 7.788463 38 H 6.968487 5.261057 7.813478 6.331151 7.542999 39 H 8.871365 7.075445 9.757752 8.151940 9.444704 40 H 11.180762 10.266048 12.418315 11.598632 12.618268 41 H 11.281329 9.550875 12.218183 10.634115 11.930872 42 H 9.191336 8.490121 10.293144 9.670304 10.518881 43 H 2.930777 4.329792 4.270006 5.333138 5.316470 44 H 9.628245 8.115793 10.317769 8.916997 9.997308 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332533 3.268786 0.000000 34 H 9.977618 2.631077 1.779306 0.000000 35 H 8.313093 3.063898 4.267091 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558130 1.775899 37 H 9.103287 2.482567 4.865170 4.903082 1.774249 38 H 8.706544 4.050764 2.605251 3.473452 3.495094 39 H 10.594607 4.317733 4.553259 4.597394 3.562715 40 H 13.977861 4.505865 6.160836 4.659638 6.480027 41 H 13.078820 5.804861 6.626887 6.134030 5.586649 42 H 11.782948 4.949544 3.596887 2.559688 6.876187 43 H 6.654797 5.163671 4.723457 5.438746 5.937392 44 H 10.961284 7.016729 4.777739 5.204024 7.174051 45 H 4.590679 6.867130 5.949292 7.117171 6.727713 46 H 4.607560 5.584866 4.428541 5.976687 3.873404 47 H 2.679847 8.980369 7.719624 9.141939 8.228026 48 H 2.681615 8.062945 6.639305 8.306933 6.133141 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832114 0.000000 39 H 3.170386 4.718242 2.451172 0.000000 40 H 4.986709 6.178163 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812202 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386982 4.711031 43 H 6.827229 5.587350 6.720140 8.402109 9.377422 44 H 7.336354 8.394760 3.707970 4.753274 7.210398 45 H 8.027484 6.749886 7.501789 9.376938 11.219769 46 H 5.571675 4.982048 4.346169 6.057580 9.511326 47 H 9.767165 8.559457 8.845164 10.815275 13.320760 48 H 7.890399 7.263347 6.407429 8.122879 11.938876 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670429 0.000000 44 H 5.916978 4.170809 9.359744 0.000000 45 H 11.718431 9.246737 2.269498 10.116284 0.000000 46 H 8.533397 7.936951 4.799431 7.367397 4.300682 47 H 13.268789 11.107494 4.719936 11.245564 2.456076 48 H 10.577474 10.065034 6.354226 8.869253 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064553760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2396 134. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2354 1739. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001106 -0.000000874 2 9 0.000000156 -0.000001103 -0.000000334 3 9 -0.000000085 -0.000000022 -0.000000124 4 8 -0.000000079 0.000000425 0.000000132 5 7 -0.000000291 -0.000000360 0.000001217 6 7 0.000000214 0.000000003 -0.000000474 7 7 -0.000000104 0.000000117 0.000001003 8 7 -0.000000219 -0.000000849 0.000002049 9 7 -0.000000118 0.000001535 0.000000036 10 6 -0.000000072 -0.000000182 0.000000048 11 6 0.000000117 -0.000000162 -0.000000682 12 6 0.000000033 -0.000000717 0.000000436 13 6 -0.000000041 -0.000000014 -0.000000158 14 6 0.000000163 0.000000286 -0.000001110 15 6 0.000000092 -0.000000361 -0.000000522 16 6 0.000000192 -0.000000586 0.000000014 17 6 -0.000000046 0.000000488 0.000000145 18 6 0.000000214 -0.000000224 -0.000000405 19 6 0.000000080 -0.000000583 -0.000000147 20 6 -0.000000062 0.000000519 0.000000054 21 6 -0.000000386 -0.000000662 0.000001394 22 6 0.000000305 -0.000000844 -0.000000769 23 6 0.000000122 0.000000016 -0.000000102 24 6 0.000000139 0.000000127 -0.000000393 25 6 -0.000000432 -0.000000161 0.000002108 26 6 -0.000000059 -0.000000134 -0.000000502 27 6 -0.000000017 0.000000699 -0.000000172 28 6 -0.000000054 0.000000211 -0.000000295 29 6 -0.000000108 0.000001053 -0.000000048 30 6 -0.000000027 0.000000919 -0.000000347 31 6 -0.000000233 0.000001174 0.000000019 32 1 0.000000239 -0.000000590 -0.000000783 33 1 0.000000020 -0.000000511 0.000000532 34 1 0.000000003 -0.000001055 0.000000355 35 1 0.000000092 0.000000769 -0.000000905 36 1 0.000000169 0.000000455 -0.000001092 37 1 0.000000263 0.000000241 -0.000001522 38 1 -0.000000193 0.000000635 0.000000679 39 1 -0.000000144 0.000000884 0.000000209 40 1 0.000000165 -0.000000993 -0.000000282 41 1 -0.000000147 0.000000934 0.000000153 42 1 -0.000000068 -0.000001302 0.000001215 43 1 0.000000245 -0.000001170 -0.000000846 44 1 -0.000000461 0.000000235 0.000002259 45 1 0.000000206 -0.000000536 -0.000000685 46 1 -0.000000052 0.000000897 -0.000000157 47 1 0.000000147 0.000000069 -0.000000382 48 1 -0.000000192 0.000001538 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000053 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 4.18D-11 DEPred=-1.33D-11 R=-3.14D+00 Trust test=-3.14D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.13623683D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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-0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.637759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798331 2.573590 2 9 0 -3.572323 -1.095908 1.759671 3 9 0 -7.055164 -1.116405 -1.391821 4 8 0 -0.881666 0.251765 -1.296569 5 7 0 -2.100862 2.061814 0.695096 6 7 0 1.546230 -1.029832 0.246295 7 7 0 -1.783324 2.763934 -0.428292 8 7 0 -3.431122 3.812777 0.715479 9 7 0 8.647343 1.037880 -1.643436 10 6 0 -1.568006 -0.225720 -0.156632 11 6 0 -0.895568 -1.586823 0.253538 12 6 0 -1.421188 0.808183 0.996136 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554460 -0.941475 15 6 0 0.474557 -1.415537 0.869724 16 6 0 -3.985489 -0.887741 0.477582 17 6 0 -3.549156 -0.280410 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327561 -1.112580 0.206110 20 6 0 -4.888653 -0.493080 -2.102006 21 6 0 -3.084925 2.704286 1.356077 22 6 0 2.416299 -1.385636 2.367684 23 6 0 -5.756781 -0.905724 -1.099513 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799153 -0.368149 26 6 0 5.139248 -0.614001 1.258923 27 6 0 4.010812 -0.107296 -0.819313 28 6 0 6.345899 -0.201151 0.711878 29 6 0 5.213351 0.307426 -1.376607 30 6 0 6.392706 0.264632 -0.614112 31 6 0 7.636227 0.691126 -1.182591 32 1 0 -1.540983 -2.026099 1.019273 33 1 0 -0.359504 1.019334 1.139396 34 1 0 -1.841205 0.425657 1.925551 35 1 0 -0.158878 -2.148440 -1.712445 36 1 0 -1.805015 -2.721178 -1.371825 37 1 0 -0.415316 -3.518361 -0.614484 38 1 0 -1.052803 1.212437 -1.364474 39 1 0 -2.850146 0.033516 -2.542591 40 1 0 -6.007875 -1.435808 0.984265 41 1 0 -5.258285 -0.344629 -3.109975 42 1 0 -3.504663 2.338148 2.282330 43 1 0 3.104592 -1.445438 3.197561 44 1 0 -2.617170 4.566071 -1.130053 45 1 0 5.127242 -0.977089 2.280988 46 1 0 3.098145 -0.075186 -1.402109 47 1 0 7.255160 -0.238596 1.301757 48 1 0 5.246844 0.665974 -2.399667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457578 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674967 4.289109 6.324005 0.000000 5 N 5.155362 3.642764 6.245111 2.954563 0.000000 6 N 2.575860 5.338001 8.756421 3.149222 4.802184 7 N 6.021782 4.783940 6.616473 2.806757 1.362279 8 N 7.242204 5.020504 6.470798 4.819633 2.199063 9 N 9.388163 12.862909 15.851593 9.567670 11.047220 10 C 3.913739 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392897 2.404876 3.867850 12 C 3.743293 2.972529 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922586 4.126608 6.419980 2.829399 5.063888 15 C 1.768499 4.155888 7.867704 3.051567 4.330733 16 C 5.261366 1.363008 3.601370 3.752306 3.506994 17 C 6.304471 3.629592 3.624829 2.762168 3.700683 18 C 2.554216 6.269527 10.021438 4.438884 5.672146 19 C 6.561744 2.344075 2.353298 4.887275 4.552744 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040748 3.852521 6.157225 4.231517 1.348350 22 C 1.725421 6.026376 10.193869 5.194651 5.923445 23 C 7.528233 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645585 11.182518 5.224105 6.603760 25 C 7.163264 5.423260 6.704746 4.054563 2.099988 26 C 4.729097 8.739248 12.489298 6.597841 7.739320 27 C 4.998042 8.070468 11.126630 4.928797 6.659657 28 C 6.106560 10.013470 13.596019 7.515097 8.744658 29 C 6.318789 9.433645 12.350870 6.095796 7.801765 30 C 6.798241 10.333814 13.540949 7.306326 8.779782 31 C 8.226542 11.725272 14.803646 8.529978 10.010763 32 H 2.780857 2.353675 6.086635 3.314587 4.138791 33 H 3.351908 3.896306 7.469961 2.606864 2.077617 34 H 3.478421 2.310724 6.369323 3.366453 2.063602 35 H 4.396067 4.981468 6.980449 2.540937 5.224347 36 H 4.792157 3.946029 5.489970 3.113941 5.218879 37 H 3.806419 4.633744 7.103607 3.859607 5.974480 38 H 5.276020 4.629981 6.438369 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339897 3.893332 40 H 6.955268 2.578507 2.616222 5.859020 5.251831 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943788 3.474261 6.167607 4.903225 2.136897 43 H 2.457794 6.838925 11.153087 6.242432 6.757211 44 H 8.098461 6.428128 7.214905 4.653271 3.141503 45 H 4.459626 8.715981 12.724777 7.100420 7.999717 46 H 4.926664 7.452105 10.206564 3.994613 5.999559 47 H 6.805866 10.871019 14.588053 8.555681 9.653759 48 H 7.141062 9.908684 12.471248 6.240755 8.094115 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642117 12.615620 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504530 4.492448 5.983152 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411312 1.555437 13 C 4.693646 3.474145 4.460142 11.857894 1.542538 14 C 3.050992 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924515 6.527893 8.895485 2.577040 16 C 5.538375 4.359457 4.739070 12.953578 2.585483 17 C 5.533399 3.768995 4.793828 12.268265 2.560017 18 C 1.384441 6.012516 7.770598 6.883894 4.468701 19 C 6.874406 5.290694 5.302365 14.259847 3.879736 20 C 6.870978 4.801304 5.348179 13.630015 3.857804 21 C 6.051681 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532476 7.996600 7.796694 4.857187 23 C 7.427016 5.450255 5.564812 14.544835 4.347098 24 C 2.462242 6.700526 8.589654 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662784 4.163408 26 C 3.756077 7.885376 9.661415 4.843463 6.865990 27 C 2.839148 6.478339 8.550143 4.846444 5.619287 28 C 4.892883 8.727885 10.568905 3.518430 7.961458 29 C 4.227274 7.475774 9.559875 3.520946 6.910817 30 C 5.089623 8.551520 10.529232 2.596307 7.988909 31 C 6.487794 9.674370 11.654767 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937436 2.743818 4.173472 9.426972 2.165717 34 H 4.051304 3.318353 3.932517 11.096041 2.198730 35 H 2.827604 5.330975 7.220700 9.365197 2.846586 36 H 4.087763 5.565714 7.049370 11.111079 2.785709 37 H 3.283502 6.432211 8.038001 10.195581 3.518495 38 H 3.791744 1.953775 4.091988 9.705727 1.947463 39 H 5.313823 3.614353 5.023481 11.576246 2.721008 40 H 7.600915 6.122089 5.853165 15.093023 4.741138 41 H 7.618102 5.378656 5.937731 14.050928 4.728058 42 H 6.403143 3.239101 2.152896 12.836416 4.033930 43 H 3.363211 7.399821 8.747863 7.766866 5.879753 44 H 7.109315 2.106054 2.153127 11.815284 5.000955 45 H 4.119029 8.312122 9.931729 5.643786 7.164698 46 H 2.457036 5.730416 7.888711 5.664870 4.831857 47 H 5.859346 9.680003 11.443512 3.498818 8.942893 48 H 4.855040 7.596776 9.742361 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175929 3.117803 1.398046 3.853123 4.508254 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945569 4.303657 2.231895 19 C 4.457546 4.424163 2.458007 4.874759 5.847798 20 C 4.763359 4.828569 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091761 5.111417 2.804633 5.212389 6.554951 24 C 4.958616 5.569062 7.078229 5.360968 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717960 8.379651 6.637379 4.749029 27 C 5.235702 5.800051 7.084974 5.411803 4.131518 28 C 7.387083 7.837550 9.481630 7.716450 5.997691 29 C 6.600336 7.063836 8.354740 6.686947 5.520033 30 C 7.569652 7.996579 9.478827 7.745897 6.328445 31 C 8.946678 9.316508 10.778634 9.055800 7.742063 32 H 1.093561 2.836906 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260864 3.141261 35 H 2.173296 4.203744 3.569626 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772363 39 H 3.776799 3.894177 2.133264 3.661265 4.979689 40 H 5.166473 5.106205 3.433351 5.650710 6.483475 41 H 5.647085 5.736936 3.432412 5.415955 7.060477 42 H 5.131157 2.887205 3.962616 6.447267 5.649760 43 H 4.968757 5.514324 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094930 7.347583 7.024066 45 H 6.384087 6.907965 8.652040 6.940980 4.881739 46 H 4.579952 5.191945 6.236109 4.654904 3.720347 47 H 8.327715 8.744608 10.467184 8.689963 6.895536 48 H 7.060015 7.484274 8.597893 7.016977 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805972 4.352055 6.840909 4.573872 5.043304 22 C 6.693524 7.347582 1.374771 8.044521 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846111 1.474391 9.299759 9.217420 25 C 4.956724 4.416600 7.272375 5.641805 5.158811 26 C 9.162219 9.209602 2.517896 10.531433 10.576827 27 C 8.138296 7.622358 2.489575 9.448137 8.999700 28 C 10.356827 10.203584 3.790191 11.719904 11.585263 29 C 9.459656 8.791326 3.771811 10.753242 10.159600 30 C 10.498890 10.024475 4.287608 11.829375 11.404253 31 C 11.845391 11.243222 5.719866 13.162129 12.614288 32 H 2.750436 3.859999 4.323019 3.979187 4.826948 33 H 4.150024 4.513186 3.632496 5.486135 5.771246 34 H 2.901651 4.138218 4.797314 4.180589 5.133442 35 H 4.585688 3.871395 4.122720 5.609736 5.026206 36 H 3.396508 3.027141 5.370724 4.181602 3.873810 37 H 4.567155 4.653690 4.315415 5.530940 5.601409 38 H 4.050255 2.937785 4.959919 5.113315 4.262216 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168398 8.976610 3.404551 1.083821 42 H 3.727555 4.830875 7.113641 4.420540 5.399414 43 H 7.614365 8.389062 2.218597 8.953255 9.637653 44 H 5.848149 4.977506 7.979141 6.432622 5.630216 45 H 9.289894 9.603795 2.749820 10.659567 10.943630 46 H 7.373694 6.661029 2.676362 8.640317 8.028289 47 H 11.289501 11.234501 4.665268 12.660535 12.614378 48 H 9.794313 8.868647 4.638838 11.035006 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891063 0.000000 24 C 7.808628 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706253 7.934609 0.000000 26 C 8.868906 3.039610 11.152165 1.406588 9.066581 27 C 7.936423 3.785972 9.804176 1.406209 7.702183 28 C 9.889236 4.425659 12.257749 2.431607 9.869663 29 C 9.059464 4.970883 11.040485 2.431449 8.628035 30 C 9.982937 5.237013 12.215374 2.813405 9.676541 31 C 11.200033 6.645679 13.488124 4.245679 10.739941 32 H 4.987357 4.229477 4.849479 5.704778 6.083196 33 H 3.211531 3.872680 6.152167 4.639149 3.882418 34 H 2.657685 4.647860 5.123994 6.047181 4.151559 35 H 6.444108 4.884758 5.766849 4.929726 6.572526 36 H 6.206068 5.795437 4.357348 6.425142 6.646283 37 H 7.052039 4.632482 5.965934 5.385469 7.644048 38 H 3.708980 5.719586 5.165677 5.633065 3.180315 39 H 4.731569 7.338953 3.378339 7.478500 4.354883 40 H 5.081560 8.537158 2.164755 10.008281 6.384888 41 H 5.827950 9.486184 2.145993 9.897106 5.629577 42 H 1.080824 6.995115 5.199192 8.199049 3.155421 43 H 7.676027 1.079824 9.863066 2.953294 8.538020 44 H 3.141000 8.543581 6.308615 8.499104 1.081058 45 H 9.046970 2.742926 11.397141 2.166785 9.472278 46 H 7.318703 4.048893 8.898937 2.148982 6.977369 47 H 10.750854 5.085910 13.248463 3.414307 10.791199 48 H 9.363691 5.911745 11.191085 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737451 4.919909 6.828966 6.155793 7.016887 34 H 7.088866 6.485710 8.300275 7.790057 8.618185 35 H 6.265276 4.727607 7.209813 5.916494 7.067708 36 H 7.719056 6.400116 8.782354 7.643946 8.757386 37 H 6.542030 5.591774 7.647035 6.848311 7.788466 38 H 6.968472 5.261093 7.813467 6.331183 7.543009 39 H 8.871370 7.075469 9.757760 8.151964 9.444721 40 H 11.180749 10.266057 12.418305 11.598641 12.618268 41 H 11.281336 9.550897 12.218193 10.634139 11.930889 42 H 9.191286 8.490156 10.293100 9.670336 10.518876 43 H 2.930773 4.329797 4.270004 5.333142 5.316473 44 H 9.628207 8.115852 10.317737 8.917056 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332530 3.268790 0.000000 34 H 9.977612 2.631079 1.779307 0.000000 35 H 8.313094 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558132 1.775899 37 H 9.103289 2.482566 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594624 4.317731 4.553259 4.597393 3.562723 40 H 13.977862 4.505862 6.160835 4.659635 6.480035 41 H 13.078840 5.804858 6.626886 6.134028 5.586661 42 H 11.782944 4.949545 3.596886 2.559688 6.876189 43 H 6.654799 5.163668 4.723463 5.438742 5.937391 44 H 10.961300 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867137 5.949228 7.117113 6.727751 46 H 4.607560 5.584860 4.428607 5.976734 3.873357 47 H 2.679847 8.980372 7.719576 9.141893 8.228054 48 H 2.681615 8.062940 6.639350 8.306967 6.133109 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832114 0.000000 39 H 3.170383 4.718243 2.451174 0.000000 40 H 4.986719 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812204 2.502809 4.302947 42 H 6.468263 7.227329 4.536300 5.386982 4.711028 43 H 6.827228 5.587348 6.720149 8.402116 9.377410 44 H 7.336351 8.394760 3.707971 4.753272 7.210393 45 H 8.027520 6.749946 7.501759 9.376937 11.219748 46 H 5.571640 4.981989 4.346236 6.057614 9.511344 47 H 9.767191 8.559500 8.845142 10.815279 13.320743 48 H 7.890371 7.263304 6.407480 8.122910 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532545 7.670425 0.000000 44 H 5.916972 4.170808 9.359756 0.000000 45 H 11.718433 9.246652 2.269487 10.116211 0.000000 46 H 8.533425 7.937023 4.799437 7.367503 4.300682 47 H 13.268796 11.107426 4.719932 11.245506 2.456074 48 H 10.577504 10.065094 6.354232 8.869350 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062353316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1658 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001092 -0.000000694 2 9 0.000000193 -0.000001147 -0.000000146 3 9 0.000000180 0.000000025 -0.000000062 4 8 -0.000000092 0.000000517 0.000000250 5 7 0.000000021 -0.000000854 0.000001100 6 7 0.000000101 0.000000091 -0.000000577 7 7 -0.000000379 0.000000063 0.000001571 8 7 -0.000000205 -0.000000585 0.000001731 9 7 -0.000000189 0.000001512 0.000000073 10 6 0.000000106 0.000000028 -0.000000031 11 6 0.000000145 -0.000000240 -0.000000606 12 6 -0.000000058 -0.000000536 0.000000534 13 6 0.000000101 -0.000000095 0.000000143 14 6 0.000000177 0.000000411 -0.000001028 15 6 0.000000183 -0.000000363 -0.000000690 16 6 -0.000000082 -0.000000579 -0.000000322 17 6 -0.000000150 0.000000480 -0.000000012 18 6 0.000000054 -0.000000293 -0.000000608 19 6 0.000000111 -0.000000556 -0.000000249 20 6 -0.000000093 0.000000493 0.000000112 21 6 -0.000000174 -0.000000814 0.000001413 22 6 0.000000169 -0.000000858 -0.000000703 23 6 -0.000000112 -0.000000064 -0.000000050 24 6 -0.000000004 0.000000115 -0.000000450 25 6 -0.000000518 0.000000163 0.000001835 26 6 0.000000250 -0.000000093 -0.000000499 27 6 -0.000000051 0.000000748 -0.000000228 28 6 0.000000148 0.000000290 -0.000000489 29 6 -0.000000075 0.000001109 -0.000000089 30 6 -0.000000036 0.000000796 -0.000000020 31 6 -0.000000180 0.000001200 -0.000000016 32 1 0.000000203 -0.000000615 -0.000000787 33 1 -0.000000042 -0.000000571 0.000000513 34 1 0.000000090 -0.000001021 0.000000326 35 1 0.000000114 0.000000757 -0.000000949 36 1 0.000000150 0.000000458 -0.000001098 37 1 0.000000290 0.000000230 -0.000001522 38 1 -0.000000201 0.000000450 0.000000617 39 1 -0.000000117 0.000000912 0.000000188 40 1 0.000000181 -0.000000973 -0.000000322 41 1 -0.000000123 0.000000932 0.000000166 42 1 -0.000000106 -0.000001422 0.000001334 43 1 0.000000292 -0.000001170 -0.000000727 44 1 -0.000000462 0.000000252 0.000002251 45 1 0.000000187 -0.000000605 -0.000000642 46 1 -0.000000097 0.000000909 -0.000000146 47 1 0.000000007 0.000000051 -0.000000485 48 1 -0.000000192 0.000001554 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000048 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -5.68D-11 DEPred=-1.64D-11 R= 3.47D+00 Trust test= 3.47D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.33987015D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94177 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.356180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798315 2.573603 2 9 0 -3.572333 -1.095903 1.759672 3 9 0 -7.055158 -1.116413 -1.391837 4 8 0 -0.881662 0.251760 -1.296562 5 7 0 -2.100862 2.061816 0.695092 6 7 0 1.546229 -1.029832 0.246302 7 7 0 -1.783319 2.763933 -0.428296 8 7 0 -3.431122 3.812780 0.715464 9 7 0 8.647336 1.037884 -1.643446 10 6 0 -1.568006 -0.225721 -0.156626 11 6 0 -0.895569 -1.586823 0.253550 12 6 0 -1.421191 0.808185 0.996139 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814546 -2.554465 -0.941457 15 6 0 0.474557 -1.415533 0.869734 16 6 0 -3.985492 -0.887741 0.477581 17 6 0 -3.549149 -0.280417 -1.777048 18 6 0 2.658455 -1.001098 1.070196 19 6 0 -5.327562 -1.112582 0.206102 20 6 0 -4.888644 -0.493090 -2.102013 21 6 0 -3.084929 2.704290 1.356067 22 6 0 2.416300 -1.385622 2.367692 23 6 0 -5.756777 -0.905731 -1.099523 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611849 3.799153 -0.368160 26 6 0 5.139258 -0.614047 1.258905 27 6 0 4.010800 -0.107251 -0.819298 28 6 0 6.345907 -0.201195 0.711857 29 6 0 5.213337 0.307472 -1.376594 30 6 0 6.392701 0.264634 -0.614117 31 6 0 7.636221 0.691129 -1.182599 32 1 0 -1.540983 -2.026095 1.019288 33 1 0 -0.359507 1.019336 1.139402 34 1 0 -1.841212 0.425662 1.925554 35 1 0 -0.158879 -2.148448 -1.712431 36 1 0 -1.805015 -2.721186 -1.371806 37 1 0 -0.415315 -3.518364 -0.614463 38 1 0 -1.052800 1.212432 -1.364472 39 1 0 -2.850135 0.033506 -2.542591 40 1 0 -6.007880 -1.435807 0.984255 41 1 0 -5.258272 -0.344642 -3.109985 42 1 0 -3.504671 2.338155 2.282318 43 1 0 3.104594 -1.445413 3.197569 44 1 0 -2.617160 4.566068 -1.130066 45 1 0 5.127260 -0.977176 2.280955 46 1 0 3.098125 -0.075108 -1.402080 47 1 0 7.255176 -0.238676 1.301721 48 1 0 5.246821 0.666055 -2.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457590 0.000000 3 F 8.784497 4.697074 0.000000 4 O 4.674962 4.289111 6.324005 0.000000 5 N 5.155359 3.642766 6.245115 2.954563 0.000000 6 N 2.575861 5.338008 8.756418 3.149215 4.802185 7 N 6.021775 4.783943 6.616478 2.806757 1.362279 8 N 7.242202 5.020506 6.470803 4.819632 2.199063 9 N 9.388163 12.862914 15.851581 9.567660 11.047215 10 C 3.913738 2.906328 5.694552 1.413687 2.498437 11 C 2.854354 3.110381 6.392897 2.404876 3.867849 12 C 3.743290 2.972532 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419975 2.829399 5.063887 15 C 1.768499 4.155895 7.867705 3.051562 4.330732 16 C 5.261373 1.363008 3.601369 3.752307 3.506997 17 C 6.304472 3.629593 3.624828 2.762167 3.700685 18 C 2.554217 6.269536 10.021437 4.438876 5.672147 19 C 6.561752 2.344075 2.353298 4.887275 4.552747 20 C 7.443160 4.124157 2.363614 4.154450 4.703517 21 C 6.040747 3.852523 6.157229 4.231517 1.348350 22 C 1.725421 6.026388 10.193873 5.194644 5.923443 23 C 7.528239 3.603187 1.347453 5.014514 5.039116 24 C 4.000363 7.645594 11.182514 5.224096 6.603761 25 C 7.163260 5.423262 6.704752 4.054563 2.099989 26 C 4.729098 8.739265 12.489299 6.597840 7.739345 27 C 4.998041 8.070466 11.126618 4.928778 6.659628 28 C 6.106560 10.013485 13.596017 7.515095 8.744679 29 C 6.318788 9.433643 12.350856 6.095778 7.801738 30 C 6.798241 10.333820 13.540941 7.306316 8.779779 31 C 8.226542 11.725277 14.803635 8.529968 10.010759 32 H 2.780860 2.353679 6.086639 3.314587 4.138790 33 H 3.351900 3.896309 7.469963 2.606864 2.077617 34 H 3.478421 2.310727 6.369326 3.366453 2.063602 35 H 4.396068 4.981467 6.980440 2.540936 5.224346 36 H 4.792158 3.946025 5.489964 3.113945 5.218880 37 H 3.806422 4.633745 7.103605 3.859607 5.974480 38 H 5.276015 4.629982 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893333 40 H 6.955279 2.578506 2.616222 5.859020 5.251835 41 H 8.399982 5.207719 2.603164 4.774821 5.498990 42 H 5.943790 3.474261 6.167610 4.903224 2.136897 43 H 2.457794 6.838937 11.153092 6.242423 6.757206 44 H 8.098455 6.428131 7.214912 4.653271 3.141504 45 H 4.459626 8.716005 12.724783 7.100426 7.999762 46 H 4.926662 7.452094 10.206546 3.994581 5.999504 47 H 6.805867 10.871040 14.588055 8.555684 9.653793 48 H 7.141061 9.908676 12.471229 6.240731 8.094071 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642105 12.615611 0.000000 10 C 3.241512 3.009684 4.532244 10.400026 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411312 1.555437 13 C 4.693644 3.474148 4.460144 11.857888 1.542539 14 C 3.050989 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538377 4.359461 4.739072 12.953576 2.585484 17 C 5.533393 3.768999 4.793830 12.268252 2.560017 18 C 1.384441 6.012511 7.770598 6.883894 4.468699 19 C 6.874407 5.290698 5.302370 14.259843 3.879737 20 C 6.870972 4.801309 5.348183 13.630000 3.857804 21 C 6.051683 2.209456 1.326262 12.223748 3.629637 22 C 2.320325 6.532470 7.996598 7.796693 4.857185 23 C 7.427014 5.450260 5.564817 14.544825 4.347099 24 C 2.462241 6.700521 8.589654 5.409709 5.570157 25 C 6.402053 1.327313 1.358541 11.662770 4.163409 26 C 3.756075 7.885395 9.661445 4.843462 6.865997 27 C 2.839149 6.478302 8.550107 4.846444 5.619274 28 C 4.892881 8.727900 10.568931 3.518430 7.961462 29 C 4.227275 7.475738 9.559841 3.520946 6.910805 30 C 5.089623 8.551511 10.529227 2.596307 7.988905 31 C 6.487794 9.674359 11.654760 1.164033 9.306505 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426972 2.165717 34 H 4.051309 3.318353 3.932518 11.096045 2.198731 35 H 2.827601 5.330974 7.220698 9.365196 2.846584 36 H 4.087761 5.565718 7.049371 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195579 3.518495 38 H 3.791740 1.953776 4.091987 9.705716 1.947463 39 H 5.313815 3.614356 5.023482 11.576229 2.721008 40 H 7.600918 6.122093 5.853169 15.093022 4.741139 41 H 7.618095 5.378660 5.937734 14.050909 4.728058 42 H 6.403147 3.239100 2.152896 12.836417 4.033929 43 H 3.363211 7.399810 8.747858 7.766864 5.879751 44 H 7.109310 2.106054 2.153127 11.815266 5.000956 45 H 4.119026 8.312162 9.931784 5.643786 7.164710 46 H 2.457040 5.730350 7.888645 5.664870 4.831834 47 H 5.859344 9.680032 11.443555 3.498817 8.942901 48 H 4.855042 7.596721 9.742302 3.503369 7.229679 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117805 1.398046 3.853121 4.508258 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457547 4.424166 2.458007 4.874755 5.847801 20 C 4.763358 4.828570 2.447247 4.711096 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091762 5.111419 2.804633 5.212385 6.554951 24 C 4.958615 5.569065 7.078226 5.360964 3.596194 25 C 5.686904 3.496408 4.291721 6.627777 6.184758 26 C 6.194849 6.717982 8.379655 6.637364 4.749028 27 C 5.235703 5.800031 7.084962 5.411815 4.131519 28 C 7.387081 7.837568 9.481633 7.716437 5.997690 29 C 6.600337 7.063819 8.354728 6.686957 5.520034 30 C 7.569651 7.996580 9.478822 7.745895 6.328445 31 C 8.946677 9.316508 10.778628 9.055799 7.742062 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804311 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141264 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772359 39 H 3.776798 3.894178 2.133264 3.661263 4.979684 40 H 5.166475 5.106207 3.433352 5.650706 6.483480 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962615 6.447265 5.649763 43 H 4.968757 5.514321 7.241449 5.806996 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024063 45 H 6.384082 6.908001 8.652050 6.940954 4.881736 46 H 4.579954 5.191906 6.236088 4.654930 3.720348 47 H 8.327712 8.744635 10.467190 8.689944 6.895535 48 H 7.060017 7.484245 8.597875 7.016995 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867352 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805974 4.352056 6.840912 4.573876 5.043307 22 C 6.693531 7.347579 1.374771 8.044528 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846103 1.474391 9.299760 9.217412 25 C 4.956727 4.416604 7.272371 5.641810 5.158816 26 C 9.162229 9.209599 2.517896 10.531441 10.576824 27 C 8.138289 7.622341 2.489575 9.448129 8.999684 28 C 10.356835 10.203580 3.790191 11.719910 11.585257 29 C 9.459648 8.791309 3.771811 10.753234 10.159583 30 C 10.498889 10.024464 4.287608 11.829373 11.404242 31 C 11.845389 11.243210 5.719866 13.162125 12.614275 32 H 2.750440 3.860002 4.323019 3.979191 4.826951 33 H 4.150026 4.513187 3.632498 5.486137 5.771246 34 H 2.901654 4.138219 4.797320 4.180592 5.133444 35 H 4.585684 3.871387 4.122718 5.609730 5.026197 36 H 3.396504 3.027140 5.370722 4.181596 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601407 38 H 4.050255 2.937783 4.959913 5.113314 4.262214 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727555 4.830875 7.113647 4.420542 5.399416 43 H 7.614372 8.389060 2.218597 8.953263 9.637653 44 H 5.848153 4.977510 7.979135 6.432628 5.630222 45 H 9.289909 9.603798 2.749819 10.659581 10.943632 46 H 7.373678 6.661006 2.676362 8.640301 8.028268 47 H 11.289513 11.234500 4.665268 12.660545 12.614376 48 H 9.794299 8.868625 4.638838 11.034991 10.205873 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118686 8.891066 0.000000 24 C 7.808631 2.546142 9.845981 0.000000 25 C 2.096542 7.723281 5.706259 7.934605 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066605 27 C 7.936394 3.785970 9.804164 1.406209 7.702143 28 C 9.889262 4.425660 12.257749 2.431607 9.869682 29 C 9.059436 4.970881 11.040471 2.431449 8.627996 30 C 9.982937 5.237013 12.215367 2.813405 9.676531 31 C 11.200031 6.645678 13.488115 4.245679 10.739929 32 H 4.987357 4.229479 4.849483 5.704779 6.083197 33 H 3.211532 3.872677 6.152169 4.639153 3.882418 34 H 2.657685 4.647864 5.123997 6.047188 4.151560 35 H 6.444107 4.884757 5.766841 4.929723 6.572525 36 H 6.206067 5.795436 4.357343 6.425139 6.646286 37 H 7.052039 4.632481 5.965932 5.385464 7.644049 38 H 3.708979 5.719579 5.165676 5.633059 3.180314 39 H 4.731569 7.338947 3.378339 7.478488 4.354885 40 H 5.081564 8.537167 2.164755 10.008285 6.384893 41 H 5.827953 9.486181 2.145993 9.897095 5.629582 42 H 1.080824 6.995120 5.199194 8.199056 3.155421 43 H 7.676025 1.079824 9.863070 2.953293 8.538011 44 H 3.141001 8.543574 6.308622 8.499097 1.081058 45 H 9.047025 2.742929 11.397148 2.166785 9.472325 46 H 7.318646 4.048890 8.898919 2.148982 6.977299 47 H 10.750896 5.085912 13.248465 3.414307 10.791235 48 H 9.363643 5.911743 11.191067 3.414182 8.700685 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737476 4.919887 6.828987 6.155776 7.016889 34 H 7.088890 6.485696 8.300296 7.790045 8.618189 35 H 6.265260 4.727620 7.209799 5.916505 7.067706 36 H 7.719042 6.400127 8.782342 7.643955 8.757384 37 H 6.542006 5.591792 7.647015 6.848327 7.788463 38 H 6.968480 5.261067 7.813472 6.331158 7.543000 39 H 8.871364 7.075449 9.757751 8.151944 9.444706 40 H 11.180760 10.266051 12.418313 11.598635 12.618269 41 H 11.281329 9.550879 12.218183 10.634118 11.930874 42 H 9.191321 8.490132 10.293130 9.670314 10.518879 43 H 2.930776 4.329793 4.270006 5.333139 5.316471 44 H 9.628228 8.115808 10.317754 8.917011 9.997306 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268787 0.000000 34 H 9.977616 2.631078 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103287 2.482567 4.865170 4.903082 1.774250 38 H 8.706545 4.050764 2.605250 3.473452 3.495093 39 H 10.594608 4.317733 4.553258 4.597394 3.562716 40 H 13.977861 4.505866 6.160837 4.659639 6.480029 41 H 13.078822 5.804861 6.626886 6.134030 5.586651 42 H 11.782946 4.949544 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723456 5.438745 5.937392 44 H 10.961283 7.016730 4.777739 5.204024 7.174051 45 H 4.590679 6.867132 5.949270 7.117153 6.727725 46 H 4.607560 5.584864 4.428562 5.976702 3.873388 47 H 2.679847 8.980370 7.719607 9.141924 8.228035 48 H 2.681615 8.062943 6.639319 8.306944 6.133130 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170386 4.718242 2.451172 0.000000 40 H 4.986712 6.178166 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812202 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386981 4.711030 43 H 6.827229 5.587349 6.720141 8.402110 9.377422 44 H 7.336355 8.394761 3.707971 4.753275 7.210398 45 H 8.027495 6.749905 7.501777 9.376935 11.219765 46 H 5.571663 4.982028 4.346188 6.057587 9.511331 47 H 9.767173 8.559470 8.845155 10.815273 13.320757 48 H 7.890389 7.263333 6.407443 8.122884 11.938881 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670428 0.000000 44 H 5.916978 4.170808 9.359744 0.000000 45 H 11.718430 9.246711 2.269495 10.116257 0.000000 46 H 8.533402 7.936973 4.799433 7.367427 4.300682 47 H 13.268788 11.107472 4.719935 11.245540 2.456075 48 H 10.577479 10.065053 6.354228 8.869279 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063620655 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 4.33D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2474 955. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000001107 -0.000000884 2 9 0.000000199 -0.000001082 -0.000000413 3 9 -0.000000103 -0.000000028 -0.000000133 4 8 -0.000000073 0.000000491 0.000000152 5 7 -0.000000361 -0.000000246 0.000001125 6 7 0.000000104 -0.000000024 -0.000000458 7 7 -0.000000102 0.000000045 0.000001096 8 7 -0.000000338 -0.000000779 0.000002134 9 7 -0.000000172 0.000001516 0.000000061 10 6 -0.000000072 -0.000000154 0.000000039 11 6 0.000000152 -0.000000180 -0.000000657 12 6 0.000000002 -0.000000667 0.000000439 13 6 -0.000000057 -0.000000020 -0.000000074 14 6 0.000000162 0.000000304 -0.000001092 15 6 0.000000148 -0.000000336 -0.000000559 16 6 0.000000248 -0.000000584 0.000000047 17 6 -0.000000045 0.000000486 0.000000130 18 6 0.000000192 -0.000000220 -0.000000512 19 6 0.000000093 -0.000000583 -0.000000158 20 6 -0.000000051 0.000000526 0.000000039 21 6 -0.000000282 -0.000000817 0.000001458 22 6 0.000000281 -0.000000852 -0.000000711 23 6 0.000000111 0.000000018 -0.000000093 24 6 0.000000132 0.000000126 -0.000000381 25 6 -0.000000302 -0.000000268 0.000002004 26 6 -0.000000020 -0.000000134 -0.000000483 27 6 -0.000000034 0.000000700 -0.000000185 28 6 -0.000000030 0.000000202 -0.000000261 29 6 -0.000000146 0.000001071 -0.000000109 30 6 -0.000000074 0.000000888 -0.000000285 31 6 -0.000000089 0.000001225 -0.000000050 32 1 0.000000218 -0.000000589 -0.000000796 33 1 -0.000000033 -0.000000528 0.000000525 34 1 0.000000008 -0.000001057 0.000000344 35 1 0.000000083 0.000000755 -0.000000897 36 1 0.000000173 0.000000456 -0.000001091 37 1 0.000000262 0.000000251 -0.000001528 38 1 -0.000000178 0.000000604 0.000000668 39 1 -0.000000164 0.000000871 0.000000215 40 1 0.000000165 -0.000000993 -0.000000278 41 1 -0.000000141 0.000000935 0.000000150 42 1 -0.000000072 -0.000001300 0.000001212 43 1 0.000000279 -0.000001172 -0.000000793 44 1 -0.000000468 0.000000286 0.000002217 45 1 0.000000206 -0.000000543 -0.000000689 46 1 -0.000000053 0.000000902 -0.000000158 47 1 0.000000142 0.000000067 -0.000000391 48 1 -0.000000189 0.000001540 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002217 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000050 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= 6.09D-11 DEPred=-8.36D-12 R=-7.29D+00 Trust test=-7.29D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.88059149D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.098795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798330 2.573589 2 9 0 -3.572322 -1.095910 1.759670 3 9 0 -7.055164 -1.116405 -1.391821 4 8 0 -0.881666 0.251768 -1.296569 5 7 0 -2.100863 2.061814 0.695098 6 7 0 1.546230 -1.029831 0.246294 7 7 0 -1.783326 2.763935 -0.428290 8 7 0 -3.431124 3.812775 0.715483 9 7 0 8.647345 1.037876 -1.643437 10 6 0 -1.568006 -0.225719 -0.156633 11 6 0 -0.895568 -1.586822 0.253536 12 6 0 -1.421189 0.808182 0.996137 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554458 -0.941477 15 6 0 0.474557 -1.415536 0.869723 16 6 0 -3.985488 -0.887741 0.477582 17 6 0 -3.549156 -0.280408 -1.777046 18 6 0 2.658456 -1.001100 1.070191 19 6 0 -5.327560 -1.112581 0.206109 20 6 0 -4.888653 -0.493078 -2.102006 21 6 0 -3.084926 2.704284 1.356080 22 6 0 2.416298 -1.385635 2.367684 23 6 0 -5.756781 -0.905724 -1.099513 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611857 3.799153 -0.368146 26 6 0 5.139247 -0.613993 1.258926 27 6 0 4.010815 -0.107304 -0.819317 28 6 0 6.345898 -0.201144 0.711881 29 6 0 5.213353 0.307416 -1.376610 30 6 0 6.392707 0.264630 -0.614113 31 6 0 7.636228 0.691123 -1.182592 32 1 0 -1.540983 -2.026099 1.019272 33 1 0 -0.359504 1.019335 1.139397 34 1 0 -1.841206 0.425655 1.925551 35 1 0 -0.158877 -2.148438 -1.712447 36 1 0 -1.805014 -2.721176 -1.371828 37 1 0 -0.415316 -3.518359 -0.614487 38 1 0 -1.052804 1.212440 -1.364473 39 1 0 -2.850147 0.033519 -2.542591 40 1 0 -6.007874 -1.435809 0.984264 41 1 0 -5.258286 -0.344627 -3.109975 42 1 0 -3.504664 2.338145 2.282332 43 1 0 3.104591 -1.445437 3.197561 44 1 0 -2.617173 4.566071 -1.130049 45 1 0 5.127239 -0.977075 2.280993 46 1 0 3.098149 -0.075200 -1.402114 47 1 0 7.255158 -0.238584 1.301761 48 1 0 5.246848 0.665958 -2.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457576 0.000000 3 F 8.784489 4.697074 0.000000 4 O 4.674966 4.289109 6.324006 0.000000 5 N 5.155361 3.642763 6.245110 2.954563 0.000000 6 N 2.575860 5.338000 8.756421 3.149222 4.802185 7 N 6.021780 4.783939 6.616472 2.806757 1.362279 8 N 7.242202 5.020503 6.470797 4.819633 2.199063 9 N 9.388164 12.862909 15.851594 9.567671 11.047224 10 C 3.913739 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110377 6.392896 2.404877 3.867850 12 C 3.743292 2.972528 6.414675 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948432 14 C 3.922587 4.126607 6.419979 2.829399 5.063888 15 C 1.768499 4.155887 7.867704 3.051567 4.330733 16 C 5.261364 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762168 3.700683 18 C 2.554216 6.269526 10.021437 4.438884 5.672147 19 C 6.561742 2.344075 2.353298 4.887276 4.552743 20 C 7.443156 4.124157 2.363614 4.154452 4.703513 21 C 6.040746 3.852520 6.157224 4.231518 1.348350 22 C 1.725421 6.026375 10.193869 5.194651 5.923444 23 C 7.528232 3.603187 1.347453 5.014515 5.039111 24 C 4.000363 7.645584 11.182518 5.224105 6.603762 25 C 7.163263 5.423259 6.704744 4.054563 2.099988 26 C 4.729097 8.739246 12.489297 6.597840 7.739318 27 C 4.998042 8.070469 11.126632 4.928800 6.659664 28 C 6.106560 10.013468 13.596019 7.515097 8.744657 29 C 6.318789 9.433645 12.350871 6.095799 7.801772 30 C 6.798241 10.333814 13.540950 7.306326 8.779785 31 C 8.226543 11.725271 14.803646 8.529979 10.010767 32 H 2.780858 2.353674 6.086634 3.314587 4.138790 33 H 3.351906 3.896305 7.469960 2.606864 2.077617 34 H 3.478418 2.310723 6.369322 3.366453 2.063602 35 H 4.396067 4.981467 6.980449 2.540938 5.224347 36 H 4.792157 3.946029 5.489970 3.113941 5.218879 37 H 3.806420 4.633743 7.103606 3.859608 5.974480 38 H 5.276019 4.629981 6.438369 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339898 3.893332 40 H 6.955266 2.578507 2.616222 5.859021 5.251830 41 H 8.399979 5.207719 2.603164 4.774823 5.498987 42 H 5.943785 3.474261 6.167606 4.903226 2.136897 43 H 2.457793 6.838923 11.153086 6.242431 6.757210 44 H 8.098460 6.428127 7.214903 4.653271 3.141503 45 H 4.459626 8.715978 12.724776 7.100418 7.999711 46 H 4.926664 7.452107 10.206565 3.994618 5.999571 47 H 6.805866 10.871017 14.588052 8.555680 9.653755 48 H 7.141063 9.908686 12.471250 6.240759 8.094126 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642122 12.615625 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504530 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693646 3.474144 4.460142 11.857895 1.542538 14 C 3.050991 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538375 4.359456 4.739069 12.953579 2.585483 17 C 5.533399 3.768995 4.793827 12.268266 2.560017 18 C 1.384441 6.012517 7.770599 6.883894 4.468701 19 C 6.874406 5.290693 5.302364 14.259848 3.879736 20 C 6.870978 4.801303 5.348178 13.630016 3.857804 21 C 6.051682 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532476 7.996599 7.796694 4.857186 23 C 7.427016 5.450254 5.564811 14.544836 4.347098 24 C 2.462242 6.700528 8.589656 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662789 4.163408 26 C 3.756077 7.885374 9.661412 4.843463 6.865989 27 C 2.839148 6.478347 8.550152 4.846444 5.619289 28 C 4.892883 8.727884 10.568904 3.518430 7.961457 29 C 4.227274 7.475782 9.559884 3.520947 6.910819 30 C 5.089623 8.551524 10.529236 2.596307 7.988910 31 C 6.487794 9.674375 11.654771 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937437 2.743819 4.173471 9.426974 2.165717 34 H 4.051304 3.318353 3.932517 11.096043 2.198730 35 H 2.827604 5.330975 7.220700 9.365196 2.846586 36 H 4.087763 5.565714 7.049370 11.111078 2.785709 37 H 3.283501 6.432211 8.038001 10.195579 3.518495 38 H 3.791745 1.953775 4.091989 9.705729 1.947463 39 H 5.313824 3.614353 5.023481 11.576248 2.721008 40 H 7.600915 6.122088 5.853163 15.093024 4.741138 41 H 7.618103 5.378655 5.937730 14.050929 4.728058 42 H 6.403143 3.239101 2.152896 12.836420 4.033930 43 H 3.363211 7.399821 8.747862 7.766867 5.879753 44 H 7.109316 2.106054 2.153127 11.815291 5.000955 45 H 4.119030 8.312117 9.931721 5.643786 7.164696 46 H 2.457036 5.730429 7.888725 5.664870 4.831861 47 H 5.859346 9.679999 11.443507 3.498818 8.942891 48 H 4.855040 7.596789 9.742374 3.503369 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175928 3.117802 1.398046 3.853123 4.508254 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945569 4.303657 2.231895 19 C 4.457545 4.424163 2.458007 4.874758 5.847797 20 C 4.763358 4.828569 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111417 2.804633 5.212389 6.554950 24 C 4.958616 5.569063 7.078229 5.360967 3.596195 25 C 5.686904 3.496408 4.291718 6.627776 6.184760 26 C 6.194852 6.717958 8.379650 6.637380 4.749029 27 C 5.235702 5.800056 7.084976 5.411800 4.131518 28 C 7.387084 7.837549 9.481630 7.716451 5.997691 29 C 6.600336 7.063841 8.354742 6.686945 5.520033 30 C 7.569652 7.996581 9.478828 7.745896 6.328445 31 C 8.946678 9.316510 10.778635 9.055800 7.742063 32 H 1.093561 2.836906 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141260 35 H 2.173296 4.203744 3.569626 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761005 3.798054 3.772363 39 H 3.776799 3.894178 2.133264 3.661265 4.979689 40 H 5.166473 5.106204 3.433351 5.650709 6.483475 41 H 5.647085 5.736936 3.432412 5.415955 7.060477 42 H 5.131156 2.887205 3.962615 6.447267 5.649760 43 H 4.968757 5.514323 7.241448 5.806995 3.512379 44 H 6.537303 4.480265 5.094929 7.347583 7.024066 45 H 6.384088 6.907960 8.652038 6.940984 4.881740 46 H 4.579951 5.191954 6.236112 4.654899 3.720346 47 H 8.327716 8.744605 10.467183 8.689965 6.895536 48 H 7.060014 7.484281 8.597896 7.016972 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867358 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805971 4.352055 6.840910 4.573871 5.043304 22 C 6.693523 7.347582 1.374771 8.044520 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846112 1.474391 9.299759 9.217421 25 C 4.956723 4.416599 7.272376 5.641803 5.158810 26 C 9.162218 9.209601 2.517896 10.531432 10.576827 27 C 8.138298 7.622360 2.489575 9.448139 8.999702 28 C 10.356826 10.203584 3.790191 11.719904 11.585263 29 C 9.459657 8.791329 3.771811 10.753244 10.159602 30 C 10.498890 10.024476 4.287608 11.829376 11.404255 31 C 11.845391 11.243223 5.719867 13.162129 12.614290 32 H 2.750435 3.859999 4.323019 3.979185 4.826947 33 H 4.150024 4.513186 3.632496 5.486134 5.771245 34 H 2.901650 4.138218 4.797314 4.180588 5.133441 35 H 4.585688 3.871395 4.122720 5.609736 5.026206 36 H 3.396508 3.027141 5.370724 4.181602 3.873810 37 H 4.567154 4.653690 4.315415 5.530939 5.601409 38 H 4.050255 2.937786 4.959919 5.113315 4.262216 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168398 8.976611 3.404551 1.083821 42 H 3.727554 4.830875 7.113641 4.420539 5.399414 43 H 7.614364 8.389062 2.218597 8.953254 9.637653 44 H 5.848148 4.977505 7.979142 6.432621 5.630215 45 H 9.289891 9.603794 2.749820 10.659566 10.943630 46 H 7.373696 6.661032 2.676362 8.640319 8.028292 47 H 11.289500 11.234501 4.665268 12.660534 12.614378 48 H 9.794315 8.868650 4.638838 11.035008 10.205897 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118681 8.891062 0.000000 24 C 7.808630 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706252 7.934612 0.000000 26 C 8.868903 3.039610 11.152164 1.406588 9.066579 27 C 7.936430 3.785972 9.804178 1.406209 7.702191 28 C 9.889234 4.425659 12.257749 2.431607 9.869662 29 C 9.059471 4.970883 11.040486 2.431449 8.628044 30 C 9.982941 5.237014 12.215375 2.813406 9.676545 31 C 11.200037 6.645679 13.488125 4.245679 10.739946 32 H 4.987356 4.229477 4.849479 5.704778 6.083195 33 H 3.211531 3.872680 6.152167 4.639151 3.882418 34 H 2.657685 4.647859 5.123993 6.047182 4.151559 35 H 6.444109 4.884758 5.766849 4.929726 6.572526 36 H 6.206067 5.795437 4.357348 6.425141 6.646282 37 H 7.052039 4.632482 5.965933 5.385469 7.644048 38 H 3.708980 5.719585 5.165677 5.633066 3.180315 39 H 4.731570 7.338953 3.378339 7.478501 4.354882 40 H 5.081559 8.537156 2.164755 10.008281 6.384886 41 H 5.827950 9.486184 2.145993 9.897106 5.629576 42 H 1.080824 6.995114 5.199191 8.199050 3.155421 43 H 7.676026 1.079824 9.863065 2.953294 8.538020 44 H 3.141000 8.543581 6.308614 8.499107 1.081058 45 H 9.046963 2.742926 11.397140 2.166785 9.472271 46 H 7.318715 4.048893 8.898939 2.148982 6.977383 47 H 10.750850 5.085910 13.248462 3.414307 10.791196 48 H 9.363702 5.911745 11.191087 3.414182 8.700762 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919915 6.828965 6.155799 7.016889 34 H 7.088863 6.485714 8.300273 7.790061 8.618186 35 H 6.265278 4.727604 7.209814 5.916491 7.067708 36 H 7.719057 6.400114 8.782355 7.643944 8.757385 37 H 6.542032 5.591769 7.647037 6.848307 7.788465 38 H 6.968470 5.261098 7.813466 6.331188 7.543011 39 H 8.871371 7.075471 9.757761 8.151967 9.444722 40 H 11.180748 10.266058 12.418303 11.598642 12.618268 41 H 11.281336 9.550899 12.218194 10.634141 11.930891 42 H 9.191283 8.490163 10.293098 9.670343 10.518878 43 H 2.930773 4.329797 4.270004 5.333143 5.316473 44 H 9.628205 8.115862 10.317736 8.917066 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268790 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482566 4.865171 4.903081 1.774250 38 H 8.706557 4.050764 2.605249 3.473452 3.495095 39 H 10.594626 4.317731 4.553259 4.597393 3.562724 40 H 13.977862 4.505861 6.160834 4.659634 6.480035 41 H 13.078841 5.804857 6.626886 6.134027 5.586662 42 H 11.782948 4.949544 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723463 5.438741 5.937391 44 H 10.961306 7.016728 4.777739 5.204023 7.174053 45 H 4.590678 6.867137 5.949223 7.117107 6.727755 46 H 4.607560 5.584859 4.428617 5.976741 3.873350 47 H 2.679847 8.980373 7.719573 9.141890 8.228057 48 H 2.681615 8.062939 6.639358 8.306973 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832114 0.000000 39 H 3.170383 4.718243 2.451175 0.000000 40 H 4.986719 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812205 2.502809 4.302947 42 H 6.468263 7.227328 4.536300 5.386983 4.711027 43 H 6.827228 5.587348 6.720149 8.402116 9.377409 44 H 7.336350 8.394760 3.707971 4.753271 7.210391 45 H 8.027523 6.749952 7.501755 9.376937 11.219745 46 H 5.571635 4.981981 4.346244 6.057617 9.511346 47 H 9.767193 8.559504 8.845140 10.815279 13.320742 48 H 7.890367 7.263298 6.407487 8.122913 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532545 7.670423 0.000000 44 H 5.916971 4.170808 9.359756 0.000000 45 H 11.718433 9.246645 2.269486 10.116205 0.000000 46 H 8.533427 7.937034 4.799438 7.367518 4.300682 47 H 13.268796 11.107422 4.719932 11.245502 2.456074 48 H 10.577507 10.065105 6.354233 8.869366 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062535317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3461 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000001089 -0.000000717 2 9 0.000000144 -0.000001158 -0.000000116 3 9 0.000000140 0.000000020 -0.000000069 4 8 -0.000000127 0.000000492 0.000000270 5 7 0.000000052 -0.000000827 0.000001113 6 7 0.000000084 0.000000068 -0.000000544 7 7 -0.000000448 0.000000062 0.000001635 8 7 -0.000000239 -0.000000529 0.000001736 9 7 -0.000000191 0.000001511 0.000000073 10 6 0.000000061 0.000000007 -0.000000001 11 6 0.000000152 -0.000000234 -0.000000617 12 6 -0.000000051 -0.000000511 0.000000516 13 6 0.000000078 -0.000000092 0.000000039 14 6 0.000000183 0.000000409 -0.000001041 15 6 0.000000176 -0.000000371 -0.000000701 16 6 -0.000000046 -0.000000558 -0.000000375 17 6 -0.000000099 0.000000478 0.000000077 18 6 0.000000083 -0.000000281 -0.000000585 19 6 0.000000109 -0.000000562 -0.000000214 20 6 -0.000000075 0.000000499 0.000000102 21 6 -0.000000121 -0.000000895 0.000001366 22 6 0.000000200 -0.000000854 -0.000000707 23 6 -0.000000083 -0.000000062 -0.000000051 24 6 0.000000015 0.000000120 -0.000000454 25 6 -0.000000477 0.000000171 0.000001791 26 6 0.000000207 -0.000000098 -0.000000508 27 6 -0.000000046 0.000000744 -0.000000215 28 6 0.000000123 0.000000284 -0.000000479 29 6 -0.000000072 0.000001097 -0.000000066 30 6 -0.000000048 0.000000811 -0.000000064 31 6 -0.000000180 0.000001199 -0.000000013 32 1 0.000000238 -0.000000615 -0.000000797 33 1 -0.000000037 -0.000000565 0.000000523 34 1 0.000000104 -0.000001016 0.000000314 35 1 0.000000109 0.000000754 -0.000000943 36 1 0.000000160 0.000000458 -0.000001095 37 1 0.000000289 0.000000228 -0.000001526 38 1 -0.000000209 0.000000437 0.000000626 39 1 -0.000000118 0.000000915 0.000000193 40 1 0.000000172 -0.000000977 -0.000000317 41 1 -0.000000132 0.000000930 0.000000161 42 1 -0.000000112 -0.000001407 0.000001336 43 1 0.000000285 -0.000001165 -0.000000748 44 1 -0.000000473 0.000000260 0.000002260 45 1 0.000000189 -0.000000605 -0.000000640 46 1 -0.000000089 0.000000911 -0.000000143 47 1 0.000000028 0.000000049 -0.000000474 48 1 -0.000000190 0.000001557 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002260 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000053 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -4.05D-11 DEPred=-1.10D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.08623995D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 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R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 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2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 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0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.872129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798315 2.573602 2 9 0 -3.572334 -1.095905 1.759671 3 9 0 -7.055158 -1.116412 -1.391838 4 8 0 -0.881662 0.251761 -1.296561 5 7 0 -2.100862 2.061816 0.695095 6 7 0 1.546229 -1.029833 0.246301 7 7 0 -1.783319 2.763933 -0.428293 8 7 0 -3.431121 3.812780 0.715468 9 7 0 8.647336 1.037882 -1.643447 10 6 0 -1.568006 -0.225722 -0.156626 11 6 0 -0.895569 -1.586823 0.253549 12 6 0 -1.421191 0.808184 0.996140 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814546 -2.554464 -0.941459 15 6 0 0.474557 -1.415533 0.869734 16 6 0 -3.985493 -0.887741 0.477580 17 6 0 -3.549149 -0.280416 -1.777048 18 6 0 2.658455 -1.001098 1.070195 19 6 0 -5.327563 -1.112582 0.206101 20 6 0 -4.888643 -0.493088 -2.102014 21 6 0 -3.084928 2.704289 1.356070 22 6 0 2.416300 -1.385622 2.367691 23 6 0 -5.756777 -0.905730 -1.099524 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611849 3.799154 -0.368157 26 6 0 5.139256 -0.614038 1.258907 27 6 0 4.010801 -0.107260 -0.819302 28 6 0 6.345905 -0.201187 0.711860 29 6 0 5.213338 0.307463 -1.376598 30 6 0 6.392702 0.264634 -0.614118 31 6 0 7.636221 0.691128 -1.182600 32 1 0 -1.540983 -2.026096 1.019287 33 1 0 -0.359507 1.019335 1.139403 34 1 0 -1.841211 0.425661 1.925555 35 1 0 -0.158880 -2.148446 -1.712433 36 1 0 -1.805015 -2.721186 -1.371808 37 1 0 -0.415314 -3.518363 -0.614466 38 1 0 -1.052801 1.212432 -1.364471 39 1 0 -2.850135 0.033508 -2.542590 40 1 0 -6.007881 -1.435808 0.984254 41 1 0 -5.258271 -0.344639 -3.109985 42 1 0 -3.504671 2.338153 2.282321 43 1 0 3.104594 -1.445414 3.197569 44 1 0 -2.617159 4.566070 -1.130062 45 1 0 5.127257 -0.977160 2.280960 46 1 0 3.098128 -0.075122 -1.402086 47 1 0 7.255173 -0.238662 1.301725 48 1 0 5.246824 0.666040 -2.399648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457590 0.000000 3 F 8.784498 4.697073 0.000000 4 O 4.674961 4.289111 6.324004 0.000000 5 N 5.155358 3.642767 6.245115 2.954563 0.000000 6 N 2.575861 5.338009 8.756418 3.149216 4.802185 7 N 6.021774 4.783943 6.616478 2.806757 1.362279 8 N 7.242200 5.020507 6.470804 4.819633 2.199063 9 N 9.388163 12.862916 15.851581 9.567661 11.047216 10 C 3.913738 2.906328 5.694552 1.413687 2.498437 11 C 2.854354 3.110382 6.392897 2.404876 3.867850 12 C 3.743289 2.972533 6.414678 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948434 14 C 3.922588 4.126608 6.419975 2.829399 5.063888 15 C 1.768499 4.155897 7.867706 3.051562 4.330732 16 C 5.261373 1.363008 3.601369 3.752307 3.506997 17 C 6.304471 3.629593 3.624828 2.762166 3.700685 18 C 2.554217 6.269537 10.021437 4.438876 5.672146 19 C 6.561753 2.344075 2.353298 4.887275 4.552748 20 C 7.443159 4.124157 2.363614 4.154450 4.703517 21 C 6.040746 3.852523 6.157230 4.231517 1.348350 22 C 1.725421 6.026388 10.193874 5.194644 5.923442 23 C 7.528239 3.603187 1.347453 5.014514 5.039116 24 C 4.000363 7.645595 11.182514 5.224097 6.603760 25 C 7.163259 5.423263 6.704752 4.054563 2.099989 26 C 4.729097 8.739265 12.489298 6.597839 7.739341 27 C 4.998041 8.070468 11.126619 4.928780 6.659633 28 C 6.106560 10.013485 13.596017 7.515094 8.744675 29 C 6.318788 9.433645 12.350857 6.095780 7.801743 30 C 6.798241 10.333822 13.540941 7.306317 8.779780 31 C 8.226542 11.725278 14.803635 8.529969 10.010760 32 H 2.780860 2.353680 6.086639 3.314587 4.138791 33 H 3.351899 3.896310 7.469963 2.606864 2.077617 34 H 3.478420 2.310728 6.369327 3.366453 2.063602 35 H 4.396069 4.981467 6.980440 2.540936 5.224346 36 H 4.792159 3.946025 5.489964 3.113945 5.218880 37 H 3.806423 4.633746 7.103605 3.859607 5.974480 38 H 5.276015 4.629982 6.438366 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339895 3.893333 40 H 6.955279 2.578506 2.616222 5.859020 5.251835 41 H 8.399982 5.207719 2.603164 4.774820 5.498990 42 H 5.943788 3.474262 6.167611 4.903224 2.136897 43 H 2.457794 6.838938 11.153092 6.242423 6.757204 44 H 8.098454 6.428131 7.214912 4.653271 3.141504 45 H 4.459626 8.716004 12.724783 7.100424 7.999753 46 H 4.926662 7.452098 10.206547 3.994586 5.999514 47 H 6.805867 10.871039 14.588054 8.555682 9.653787 48 H 7.141062 9.908679 12.471230 6.240735 8.094079 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642106 12.615612 0.000000 10 C 3.241513 3.009684 4.532244 10.400027 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474148 4.460144 11.857888 1.542539 14 C 3.050989 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538377 4.359461 4.739073 12.953577 2.585484 17 C 5.533393 3.768999 4.793830 12.268252 2.560016 18 C 1.384441 6.012511 7.770598 6.883894 4.468699 19 C 6.874407 5.290699 5.302371 14.259843 3.879737 20 C 6.870972 4.801309 5.348183 13.630000 3.857804 21 C 6.051683 2.209456 1.326262 12.223749 3.629637 22 C 2.320325 6.532468 7.996597 7.796693 4.857184 23 C 7.427014 5.450261 5.564818 14.544826 4.347099 24 C 2.462241 6.700520 8.589653 5.409710 5.570157 25 C 6.402053 1.327313 1.358541 11.662771 4.163409 26 C 3.756075 7.885391 9.661439 4.843462 6.865995 27 C 2.839149 6.478308 8.550113 4.846444 5.619276 28 C 4.892882 8.727896 10.568926 3.518430 7.961461 29 C 4.227275 7.475744 9.559846 3.520946 6.910807 30 C 5.089623 8.551511 10.529228 2.596307 7.988906 31 C 6.487794 9.674360 11.654760 1.164033 9.306505 32 H 3.334805 5.009850 6.144705 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426973 2.165717 34 H 4.051309 3.318353 3.932518 11.096045 2.198731 35 H 2.827601 5.330974 7.220698 9.365196 2.846584 36 H 4.087761 5.565718 7.049372 11.111077 2.785710 37 H 3.283497 6.432211 8.038001 10.195578 3.518495 38 H 3.791740 1.953776 4.091987 9.705718 1.947463 39 H 5.313814 3.614356 5.023482 11.576229 2.721007 40 H 7.600918 6.122094 5.853170 15.093023 4.741139 41 H 7.618095 5.378660 5.937735 14.050908 4.728058 42 H 6.403147 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399809 8.747857 7.766865 5.879750 44 H 7.109311 2.106054 2.153127 11.815267 5.000956 45 H 4.119026 8.312154 9.931774 5.643786 7.164708 46 H 2.457039 5.730361 7.888657 5.664870 4.831838 47 H 5.859345 9.680025 11.443547 3.498817 8.942899 48 H 4.855042 7.596730 9.742312 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117805 1.398046 3.853121 4.508258 17 C 3.587689 3.661123 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457548 4.424166 2.458007 4.874756 5.847802 20 C 4.763358 4.828570 2.447247 4.711097 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091762 5.111420 2.804633 5.212385 6.554952 24 C 4.958615 5.569065 7.078227 5.360964 3.596194 25 C 5.686905 3.496408 4.291722 6.627778 6.184758 26 C 6.194850 6.717978 8.379654 6.637366 4.749028 27 C 5.235703 5.800036 7.084964 5.411812 4.131518 28 C 7.387082 7.837565 9.481632 7.716439 5.997690 29 C 6.600337 7.063823 8.354730 6.686954 5.520033 30 C 7.569651 7.996581 9.478822 7.745894 6.328445 31 C 8.946677 9.316509 10.778628 9.055798 7.742063 32 H 1.093561 2.836905 2.640377 2.156713 2.111292 33 H 2.804311 1.091917 3.479684 4.160420 2.587850 34 H 2.782074 1.089290 2.839060 4.260864 3.141264 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772359 39 H 3.776798 3.894177 2.133264 3.661263 4.979684 40 H 5.166476 5.106208 3.433352 5.650707 6.483481 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131157 2.887205 3.962615 6.447266 5.649763 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094934 7.347584 7.024063 45 H 6.384083 6.907995 8.652048 6.940958 4.881737 46 H 4.579954 5.191913 6.236091 4.654925 3.720348 47 H 8.327713 8.744631 10.467189 8.689947 6.895535 48 H 7.060017 7.484251 8.597878 7.016991 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867352 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805975 4.352056 6.840912 4.573877 5.043308 22 C 6.693531 7.347579 1.374771 8.044528 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846103 1.474391 9.299761 9.217412 25 C 4.956728 4.416604 7.272371 5.641810 5.158817 26 C 9.162228 9.209598 2.517896 10.531441 10.576823 27 C 8.138291 7.622342 2.489575 9.448131 8.999685 28 C 10.356835 10.203579 3.790191 11.719910 11.585257 29 C 9.459650 8.791310 3.771811 10.753235 10.159584 30 C 10.498890 10.024464 4.287608 11.829374 11.404241 31 C 11.845390 11.243210 5.719866 13.162126 12.614275 32 H 2.750441 3.860002 4.323019 3.979192 4.826952 33 H 4.150027 4.513187 3.632497 5.486138 5.771246 34 H 2.901654 4.138219 4.797320 4.180593 5.133444 35 H 4.585684 3.871387 4.122718 5.609730 5.026197 36 H 3.396504 3.027140 5.370722 4.181596 3.873808 37 H 4.567156 4.653688 4.315411 5.530940 5.601407 38 H 4.050255 2.937783 4.959913 5.113314 4.262213 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727556 4.830875 7.113647 4.420543 5.399416 43 H 7.614372 8.389059 2.218597 8.953263 9.637652 44 H 5.848154 4.977511 7.979135 6.432628 5.630223 45 H 9.289908 9.603796 2.749820 10.659580 10.943631 46 H 7.373681 6.661008 2.676362 8.640304 8.028269 47 H 11.289512 11.234498 4.665268 12.660544 12.614375 48 H 9.794302 8.868627 4.638838 11.034993 10.205874 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118687 8.891066 0.000000 24 C 7.808631 2.546142 9.845981 0.000000 25 C 2.096542 7.723280 5.706259 7.934604 0.000000 26 C 8.868932 3.039611 11.152166 1.406588 9.066600 27 C 7.936399 3.785970 9.804166 1.406209 7.702149 28 C 9.889258 4.425659 12.257748 2.431607 9.869677 29 C 9.059442 4.970881 11.040472 2.431449 8.628002 30 C 9.982937 5.237013 12.215367 2.813405 9.676532 31 C 11.200032 6.645678 13.488115 4.245679 10.739930 32 H 4.987358 4.229479 4.849484 5.704779 6.083197 33 H 3.211532 3.872676 6.152170 4.639153 3.882418 34 H 2.657685 4.647863 5.123998 6.047188 4.151560 35 H 6.444107 4.884758 5.766841 4.929723 6.572525 36 H 6.206068 5.795437 4.357343 6.425139 6.646286 37 H 7.052039 4.632481 5.965933 5.385464 7.644049 38 H 3.708979 5.719579 5.165675 5.633059 3.180315 39 H 4.731569 7.338946 3.378339 7.478488 4.354885 40 H 5.081565 8.537168 2.164755 10.008286 6.384893 41 H 5.827953 9.486181 2.145993 9.897095 5.629582 42 H 1.080824 6.995119 5.199195 8.199055 3.155421 43 H 7.676024 1.079824 9.863070 2.953293 8.538009 44 H 3.141001 8.543572 6.308623 8.499096 1.081058 45 H 9.047015 2.742928 11.397148 2.166785 9.472315 46 H 7.318657 4.048891 8.898920 2.148982 6.977310 47 H 10.750889 5.085912 13.248465 3.414307 10.791227 48 H 9.363652 5.911743 11.191068 3.414182 8.700695 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737472 4.919892 6.828984 6.155780 7.016889 34 H 7.088887 6.485699 8.300293 7.790048 8.618190 35 H 6.265262 4.727617 7.209801 5.916502 7.067706 36 H 7.719044 6.400124 8.782344 7.643953 8.757384 37 H 6.542009 5.591787 7.647018 6.848322 7.788462 38 H 6.968477 5.261071 7.813470 6.331162 7.543001 39 H 8.871362 7.075450 9.757750 8.151944 9.444705 40 H 11.180760 10.266053 12.418313 11.598636 12.618270 41 H 11.281328 9.550879 12.218183 10.634119 11.930873 42 H 9.191316 8.490137 10.293126 9.670319 10.518880 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628222 8.115814 10.317748 8.917017 9.997307 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268787 0.000000 34 H 9.977616 2.631078 1.779306 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903082 1.774249 38 H 8.706546 4.050764 2.605250 3.473452 3.495093 39 H 10.594608 4.317733 4.553258 4.597394 3.562716 40 H 13.977862 4.505867 6.160838 4.659640 6.480030 41 H 13.078821 5.804862 6.626886 6.134030 5.586651 42 H 11.782947 4.949545 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723455 5.438743 5.937392 44 H 10.961284 7.016730 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949263 7.117147 6.727729 46 H 4.607560 5.584863 4.428571 5.976709 3.873381 47 H 2.679847 8.980371 7.719602 9.141920 8.228037 48 H 2.681615 8.062942 6.639326 8.306949 6.133125 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832113 0.000000 39 H 3.170386 4.718242 2.451171 0.000000 40 H 4.986713 6.178167 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812201 2.502809 4.302947 42 H 6.468261 7.227329 4.536298 5.386981 4.711031 43 H 6.827229 5.587350 6.720140 8.402109 9.377422 44 H 7.336355 8.394761 3.707971 4.753275 7.210399 45 H 8.027499 6.749912 7.501773 9.376933 11.219764 46 H 5.571658 4.982020 4.346196 6.057589 9.511334 47 H 9.767175 8.559475 8.845152 10.815271 13.320756 48 H 7.890385 7.263326 6.407449 8.122886 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916979 4.170808 9.359742 0.000000 45 H 11.718429 9.246701 2.269494 10.116247 0.000000 46 H 8.533403 7.936983 4.799433 7.367439 4.300682 47 H 13.268787 11.107465 4.719934 11.245531 2.456075 48 H 10.577480 10.065061 6.354229 8.869290 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062933505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3432 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000001102 -0.000000885 2 9 0.000000234 -0.000001069 -0.000000450 3 9 -0.000000087 -0.000000027 -0.000000131 4 8 -0.000000041 0.000000541 0.000000129 5 7 -0.000000380 -0.000000199 0.000001055 6 7 0.000000116 -0.000000025 -0.000000473 7 7 -0.000000077 -0.000000000 0.000001109 8 7 -0.000000386 -0.000000754 0.000002154 9 7 -0.000000183 0.000001512 0.000000069 10 6 -0.000000052 -0.000000134 0.000000032 11 6 0.000000149 -0.000000180 -0.000000644 12 6 -0.000000020 -0.000000655 0.000000444 13 6 -0.000000055 -0.000000029 -0.000000015 14 6 0.000000155 0.000000302 -0.000001095 15 6 0.000000151 -0.000000326 -0.000000531 16 6 0.000000231 -0.000000601 0.000000101 17 6 -0.000000066 0.000000490 0.000000083 18 6 0.000000172 -0.000000212 -0.000000526 19 6 0.000000098 -0.000000579 -0.000000174 20 6 -0.000000073 0.000000521 0.000000037 21 6 -0.000000250 -0.000000860 0.000001487 22 6 0.000000267 -0.000000865 -0.000000698 23 6 0.000000103 0.000000018 -0.000000089 24 6 0.000000118 0.000000122 -0.000000382 25 6 -0.000000262 -0.000000319 0.000002003 26 6 0.000000035 -0.000000125 -0.000000484 27 6 -0.000000038 0.000000708 -0.000000209 28 6 -0.000000020 0.000000207 -0.000000274 29 6 -0.000000134 0.000001076 -0.000000111 30 6 -0.000000080 0.000000873 -0.000000246 31 6 -0.000000077 0.000001229 -0.000000060 32 1 0.000000197 -0.000000594 -0.000000786 33 1 -0.000000045 -0.000000537 0.000000518 34 1 -0.000000003 -0.000001062 0.000000353 35 1 0.000000085 0.000000757 -0.000000897 36 1 0.000000166 0.000000454 -0.000001095 37 1 0.000000261 0.000000249 -0.000001524 38 1 -0.000000158 0.000000603 0.000000655 39 1 -0.000000166 0.000000867 0.000000212 40 1 0.000000172 -0.000000990 -0.000000283 41 1 -0.000000138 0.000000936 0.000000151 42 1 -0.000000086 -0.000001294 0.000001221 43 1 0.000000286 -0.000001176 -0.000000784 44 1 -0.000000472 0.000000286 0.000002216 45 1 0.000000202 -0.000000547 -0.000000682 46 1 -0.000000061 0.000000902 -0.000000159 47 1 0.000000122 0.000000067 -0.000000403 48 1 -0.000000191 0.000001540 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000059 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 2.18D-11 DEPred=-8.87D-12 R=-2.46D+00 Trust test=-2.46D+00 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.83955766D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 0.00000 -0.99501 D11 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.018317D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798328 2.573589 2 9 0 -3.572321 -1.095911 1.759669 3 9 0 -7.055164 -1.116406 -1.391821 4 8 0 -0.881665 0.251770 -1.296568 5 7 0 -2.100864 2.061814 0.695099 6 7 0 1.546231 -1.029831 0.246294 7 7 0 -1.783328 2.763935 -0.428288 8 7 0 -3.431127 3.812774 0.715484 9 7 0 8.647346 1.037871 -1.643438 10 6 0 -1.568006 -0.225718 -0.156633 11 6 0 -0.895567 -1.586821 0.253536 12 6 0 -1.421189 0.808183 0.996137 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554457 -0.941478 15 6 0 0.474558 -1.415535 0.869722 16 6 0 -3.985488 -0.887742 0.477581 17 6 0 -3.549156 -0.280407 -1.777047 18 6 0 2.658456 -1.001100 1.070191 19 6 0 -5.327559 -1.112582 0.206109 20 6 0 -4.888653 -0.493078 -2.102006 21 6 0 -3.084929 2.704283 1.356082 22 6 0 2.416298 -1.385634 2.367684 23 6 0 -5.756780 -0.905724 -1.099513 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611860 3.799153 -0.368144 26 6 0 5.139247 -0.613991 1.258927 27 6 0 4.010816 -0.107308 -0.819318 28 6 0 6.345898 -0.201143 0.711882 29 6 0 5.213355 0.307412 -1.376612 30 6 0 6.392708 0.264628 -0.614113 31 6 0 7.636230 0.691120 -1.182593 32 1 0 -1.540982 -2.026098 1.019271 33 1 0 -0.359505 1.019336 1.139398 34 1 0 -1.841207 0.425654 1.925551 35 1 0 -0.158877 -2.148436 -1.712448 36 1 0 -1.805013 -2.721174 -1.371829 37 1 0 -0.415315 -3.518358 -0.614488 38 1 0 -1.052804 1.212442 -1.364472 39 1 0 -2.850147 0.033520 -2.542591 40 1 0 -6.007873 -1.435811 0.984263 41 1 0 -5.258286 -0.344626 -3.109975 42 1 0 -3.504666 2.338143 2.282333 43 1 0 3.104591 -1.445436 3.197561 44 1 0 -2.617176 4.566072 -1.130046 45 1 0 5.127239 -0.977069 2.280995 46 1 0 3.098151 -0.075205 -1.402116 47 1 0 7.255158 -0.238580 1.301763 48 1 0 5.246850 0.665951 -2.399675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457575 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674966 4.289109 6.324006 0.000000 5 N 5.155359 3.642763 6.245110 2.954563 0.000000 6 N 2.575860 5.338000 8.756421 3.149223 4.802187 7 N 6.021779 4.783938 6.616472 2.806756 1.362279 8 N 7.242200 5.020503 6.470795 4.819633 2.199063 9 N 9.388164 12.862909 15.851594 9.567672 11.047228 10 C 3.913738 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110376 6.392896 2.404877 3.867849 12 C 3.743290 2.972527 6.414675 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948431 14 C 3.922587 4.126606 6.419979 2.829399 5.063887 15 C 1.768499 4.155886 7.867704 3.051567 4.330733 16 C 5.261363 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762169 3.700682 18 C 2.554217 6.269525 10.021437 4.438884 5.672148 19 C 6.561741 2.344075 2.353298 4.887276 4.552742 20 C 7.443156 4.124157 2.363614 4.154453 4.703513 21 C 6.040744 3.852520 6.157223 4.231518 1.348350 22 C 1.725421 6.026374 10.193868 5.194651 5.923444 23 C 7.528231 3.603187 1.347453 5.014516 5.039111 24 C 4.000363 7.645584 11.182518 5.224105 6.603764 25 C 7.163261 5.423258 6.704744 4.054563 2.099988 26 C 4.729097 8.739245 12.489297 6.597839 7.739318 27 C 4.998042 8.070469 11.126632 4.928801 6.659669 28 C 6.106560 10.013468 13.596019 7.515096 8.744659 29 C 6.318789 9.433646 12.350872 6.095800 7.801777 30 C 6.798241 10.333814 13.540950 7.306327 8.779788 31 C 8.226543 11.725271 14.803647 8.529980 10.010771 32 H 2.780858 2.353673 6.086633 3.314587 4.138790 33 H 3.351905 3.896304 7.469960 2.606864 2.077617 34 H 3.478417 2.310722 6.369322 3.366453 2.063602 35 H 4.396068 4.981466 6.980449 2.540938 5.224347 36 H 4.792158 3.946028 5.489969 3.113941 5.218879 37 H 3.806421 4.633741 7.103605 3.859608 5.974480 38 H 5.276019 4.629980 6.438370 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339899 3.893332 40 H 6.955265 2.578507 2.616222 5.859021 5.251829 41 H 8.399979 5.207719 2.603164 4.774824 5.498986 42 H 5.943784 3.474260 6.167605 4.903226 2.136897 43 H 2.457793 6.838922 11.153085 6.242431 6.757210 44 H 8.098458 6.428126 7.214902 4.653271 3.141503 45 H 4.459626 8.715976 12.724776 7.100418 7.999710 46 H 4.926664 7.452108 10.206566 3.994620 5.999577 47 H 6.805867 10.871016 14.588052 8.555680 9.653756 48 H 7.141063 9.908687 12.471251 6.240760 8.094132 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642126 12.615630 0.000000 10 C 3.241515 3.009682 4.532243 10.400032 0.000000 11 C 2.504530 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411317 1.555437 13 C 4.693646 3.474144 4.460141 11.857896 1.542538 14 C 3.050991 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538375 4.359456 4.739068 12.953579 2.585483 17 C 5.533400 3.768994 4.793827 12.268267 2.560017 18 C 1.384441 6.012518 7.770600 6.883894 4.468701 19 C 6.874406 5.290692 5.302363 14.259848 3.879736 20 C 6.870978 4.801303 5.348177 13.630017 3.857804 21 C 6.051683 2.209457 1.326262 12.223761 3.629637 22 C 2.320325 6.532476 7.996599 7.796694 4.857186 23 C 7.427016 5.450254 5.564810 14.544837 4.347098 24 C 2.462242 6.700530 8.589658 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662795 4.163407 26 C 3.756077 7.885374 9.661413 4.843463 6.865989 27 C 2.839147 6.478352 8.550157 4.846444 5.619291 28 C 4.892883 8.727886 10.568906 3.518430 7.961457 29 C 4.227274 7.475787 9.559890 3.520947 6.910820 30 C 5.089623 8.551528 10.529240 2.596307 7.988911 31 C 6.487794 9.674379 11.654776 1.164033 9.306511 32 H 3.334805 5.009848 6.144702 10.967222 2.150546 33 H 2.937439 2.743819 4.173471 9.426977 2.165717 34 H 4.051305 3.318353 3.932517 11.096046 2.198730 35 H 2.827603 5.330975 7.220700 9.365195 2.846586 36 H 4.087762 5.565714 7.049369 11.111077 2.785709 37 H 3.283500 6.432211 8.038000 10.195577 3.518495 38 H 3.791746 1.953775 4.091989 9.705731 1.947464 39 H 5.313825 3.614353 5.023481 11.576249 2.721009 40 H 7.600914 6.122087 5.853162 15.093024 4.741138 41 H 7.618103 5.378655 5.937729 14.050930 4.728058 42 H 6.403145 3.239101 2.152896 12.836424 4.033930 43 H 3.363211 7.399820 8.747862 7.766867 5.879753 44 H 7.109317 2.106054 2.153127 11.815296 5.000954 45 H 4.119030 8.312115 9.931720 5.643785 7.164695 46 H 2.457035 5.730436 7.888732 5.664870 4.831863 47 H 5.859346 9.680000 11.443508 3.498818 8.942891 48 H 4.855040 7.596796 9.742382 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175928 3.117802 1.398046 3.853122 4.508253 17 C 3.587690 3.661123 1.400493 3.653434 4.948149 18 C 3.693383 4.463462 5.945569 4.303657 2.231895 19 C 4.457545 4.424162 2.458007 4.874757 5.847797 20 C 4.763358 4.828569 2.447246 4.711100 6.200494 21 C 4.941911 2.548094 3.665134 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111416 2.804633 5.212388 6.554950 24 C 4.958616 5.569064 7.078230 5.360967 3.596195 25 C 5.686903 3.496407 4.291717 6.627776 6.184760 26 C 6.194852 6.717958 8.379650 6.637381 4.749030 27 C 5.235702 5.800059 7.084977 5.411799 4.131518 28 C 7.387084 7.837550 9.481630 7.716451 5.997691 29 C 6.600336 7.063844 8.354743 6.686943 5.520033 30 C 7.569652 7.996584 9.478828 7.745895 6.328445 31 C 8.946678 9.316513 10.778635 9.055799 7.742063 32 H 1.093561 2.836906 2.640373 2.156713 2.111292 33 H 2.804313 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839058 4.260863 3.141260 35 H 2.173296 4.203744 3.569626 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798054 3.772363 39 H 3.776800 3.894178 2.133264 3.661266 4.979689 40 H 5.166472 5.106203 3.433351 5.650708 6.483474 41 H 5.647085 5.736936 3.432412 5.415956 7.060477 42 H 5.131156 2.887205 3.962615 6.447266 5.649760 43 H 4.968757 5.514322 7.241447 5.806995 3.512378 44 H 6.537303 4.480265 5.094928 7.347582 7.024066 45 H 6.384088 6.907959 8.652038 6.940985 4.881740 46 H 4.579951 5.191958 6.236113 4.654896 3.720346 47 H 8.327716 8.744605 10.467183 8.689966 6.895536 48 H 7.060014 7.484285 8.597897 7.016970 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867358 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202425 2.429778 0.000000 21 C 3.805971 4.352054 6.840911 4.573871 5.043304 22 C 6.693523 7.347582 1.374771 8.044519 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846112 1.474391 9.299759 9.217421 25 C 4.956722 4.416599 7.272377 5.641803 5.158809 26 C 9.162218 9.209602 2.517896 10.531432 10.576827 27 C 8.138298 7.622361 2.489576 9.448139 8.999703 28 C 10.356826 10.203585 3.790191 11.719904 11.585263 29 C 9.459658 8.791330 3.771811 10.753244 10.159603 30 C 10.498890 10.024477 4.287608 11.829376 11.404255 31 C 11.845391 11.243224 5.719867 13.162130 12.614290 32 H 2.750435 3.859999 4.323019 3.979185 4.826947 33 H 4.150024 4.513187 3.632497 5.486134 5.771245 34 H 2.901649 4.138218 4.797315 4.180587 5.133441 35 H 4.585688 3.871395 4.122720 5.609736 5.026206 36 H 3.396507 3.027141 5.370724 4.181601 3.873810 37 H 4.567153 4.653690 4.315414 5.530938 5.601409 38 H 4.050255 2.937787 4.959919 5.113316 4.262217 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168398 8.976611 3.404551 1.083821 42 H 3.727553 4.830875 7.113642 4.420538 5.399414 43 H 7.614364 8.389062 2.218597 8.953253 9.637652 44 H 5.848147 4.977505 7.979143 6.432620 5.630214 45 H 9.289891 9.603794 2.749821 10.659565 10.943630 46 H 7.373697 6.661033 2.676362 8.640320 8.028293 47 H 11.289500 11.234501 4.665269 12.660534 12.614379 48 H 9.794316 8.868652 4.638838 11.035009 10.205899 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118680 8.891062 0.000000 24 C 7.808632 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706251 7.934614 0.000000 26 C 8.868903 3.039610 11.152164 1.406588 9.066579 27 C 7.936435 3.785972 9.804179 1.406209 7.702197 28 C 9.889236 4.425659 12.257749 2.431607 9.869663 29 C 9.059477 4.970883 11.040487 2.431449 8.628051 30 C 9.982944 5.237014 12.215376 2.813406 9.676549 31 C 11.200041 6.645679 13.488125 4.245679 10.739951 32 H 4.987356 4.229477 4.849478 5.704778 6.083194 33 H 3.211531 3.872679 6.152167 4.639153 3.882418 34 H 2.657685 4.647859 5.123993 6.047183 4.151559 35 H 6.444109 4.884759 5.766849 4.929725 6.572526 36 H 6.206067 5.795437 4.357347 6.425141 6.646282 37 H 7.052038 4.632483 5.965933 5.385468 7.644048 38 H 3.708981 5.719585 5.165678 5.633067 3.180315 39 H 4.731569 7.338954 3.378339 7.478502 4.354882 40 H 5.081558 8.537155 2.164755 10.008280 6.384886 41 H 5.827949 9.486184 2.145993 9.897107 5.629575 42 H 1.080824 6.995113 5.199190 8.199052 3.155421 43 H 7.676025 1.079824 9.863064 2.953294 8.538019 44 H 3.141000 8.543581 6.308613 8.499109 1.081058 45 H 9.046962 2.742926 11.397140 2.166785 9.472269 46 H 7.318721 4.048894 8.898940 2.148982 6.977390 47 H 10.750850 5.085910 13.248462 3.414307 10.791196 48 H 9.363709 5.911746 11.191089 3.414182 8.700770 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919919 6.828966 6.155803 7.016892 34 H 7.088863 6.485717 8.300274 7.790064 8.618188 35 H 6.265278 4.727602 7.209814 5.916489 7.067707 36 H 7.719058 6.400112 8.782355 7.643942 8.757385 37 H 6.542033 5.591766 7.647037 6.848304 7.788463 38 H 6.968470 5.261100 7.813466 6.331190 7.543012 39 H 8.871371 7.075473 9.757761 8.151968 9.444723 40 H 11.180747 10.266058 12.418303 11.598643 12.618268 41 H 11.281337 9.550900 12.218194 10.634142 11.930892 42 H 9.191283 8.490167 10.293100 9.670348 10.518882 43 H 2.930773 4.329797 4.270004 5.333143 5.316473 44 H 9.628205 8.115868 10.317738 8.917073 9.997330 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268789 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482566 4.865172 4.903081 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495095 39 H 10.594627 4.317731 4.553260 4.597394 3.562725 40 H 13.977862 4.505860 6.160833 4.659634 6.480034 41 H 13.078842 5.804857 6.626886 6.134027 5.586662 42 H 11.782952 4.949544 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723462 5.438741 5.937392 44 H 10.961311 7.016727 4.777739 5.204023 7.174053 45 H 4.590678 6.867138 5.949221 7.117107 6.727756 46 H 4.607560 5.584859 4.428623 5.976745 3.873347 47 H 2.679847 8.980373 7.719573 9.141890 8.228057 48 H 2.681615 8.062939 6.639363 8.306977 6.133101 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832115 0.000000 39 H 3.170384 4.718244 2.451176 0.000000 40 H 4.986718 6.178164 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812206 2.502809 4.302947 42 H 6.468262 7.227328 4.536301 5.386983 4.711026 43 H 6.827228 5.587349 6.720148 8.402117 9.377408 44 H 7.336349 8.394760 3.707971 4.753271 7.210391 45 H 8.027524 6.749954 7.501754 9.376938 11.219744 46 H 5.571632 4.981977 4.346248 6.057619 9.511347 47 H 9.767193 8.559504 8.845140 10.815280 13.320741 48 H 7.890365 7.263294 6.407490 8.122915 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670423 0.000000 44 H 5.916970 4.170808 9.359755 0.000000 45 H 11.718433 9.246643 2.269486 10.116203 0.000000 46 H 8.533429 7.937040 4.799438 7.367525 4.300682 47 H 13.268796 11.107422 4.719932 11.245503 2.456074 48 H 10.577508 10.065111 6.354233 8.869374 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693689 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062697587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 330. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001094 -0.000000729 2 9 0.000000109 -0.000001170 -0.000000077 3 9 0.000000127 0.000000018 -0.000000070 4 8 -0.000000167 0.000000445 0.000000286 5 7 0.000000071 -0.000000827 0.000001144 6 7 0.000000067 0.000000065 -0.000000528 7 7 -0.000000489 0.000000085 0.000001657 8 7 -0.000000224 -0.000000522 0.000001728 9 7 -0.000000186 0.000001513 0.000000069 10 6 0.000000048 -0.000000009 0.000000019 11 6 0.000000156 -0.000000230 -0.000000627 12 6 -0.000000038 -0.000000504 0.000000511 13 6 0.000000080 -0.000000083 -0.000000035 14 6 0.000000191 0.000000407 -0.000001044 15 6 0.000000173 -0.000000381 -0.000000719 16 6 -0.000000034 -0.000000545 -0.000000419 17 6 -0.000000077 0.000000474 0.000000126 18 6 0.000000103 -0.000000291 -0.000000566 19 6 0.000000101 -0.000000566 -0.000000200 20 6 -0.000000062 0.000000501 0.000000106 21 6 -0.000000119 -0.000000916 0.000001347 22 6 0.000000210 -0.000000842 -0.000000714 23 6 -0.000000068 -0.000000059 -0.000000058 24 6 0.000000028 0.000000122 -0.000000451 25 6 -0.000000479 0.000000201 0.000001765 26 6 0.000000171 -0.000000104 -0.000000509 27 6 -0.000000043 0.000000742 -0.000000205 28 6 0.000000107 0.000000276 -0.000000465 29 6 -0.000000079 0.000001092 -0.000000061 30 6 -0.000000046 0.000000823 -0.000000096 31 6 -0.000000181 0.000001198 -0.000000009 32 1 0.000000262 -0.000000610 -0.000000807 33 1 -0.000000031 -0.000000559 0.000000529 34 1 0.000000115 -0.000001011 0.000000303 35 1 0.000000107 0.000000753 -0.000000942 36 1 0.000000166 0.000000459 -0.000001091 37 1 0.000000289 0.000000228 -0.000001529 38 1 -0.000000226 0.000000432 0.000000642 39 1 -0.000000114 0.000000919 0.000000196 40 1 0.000000167 -0.000000980 -0.000000313 41 1 -0.000000135 0.000000929 0.000000162 42 1 -0.000000108 -0.000001401 0.000001331 43 1 0.000000281 -0.000001161 -0.000000756 44 1 -0.000000475 0.000000265 0.000002263 45 1 0.000000189 -0.000000603 -0.000000642 46 1 -0.000000085 0.000000911 -0.000000140 47 1 0.000000044 0.000000049 -0.000000465 48 1 -0.000000189 0.000001559 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000064 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -2.50D-11 DEPred=-1.02D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-4.54685675D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.013780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798314 2.573602 2 9 0 -3.572335 -1.095906 1.759671 3 9 0 -7.055158 -1.116411 -1.391840 4 8 0 -0.881663 0.251761 -1.296561 5 7 0 -2.100862 2.061815 0.695096 6 7 0 1.546229 -1.029833 0.246301 7 7 0 -1.783319 2.763933 -0.428292 8 7 0 -3.431121 3.812780 0.715469 9 7 0 8.647336 1.037881 -1.643448 10 6 0 -1.568006 -0.225722 -0.156625 11 6 0 -0.895568 -1.586824 0.253549 12 6 0 -1.421191 0.808184 0.996141 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814546 -2.554464 -0.941460 15 6 0 0.474557 -1.415534 0.869733 16 6 0 -3.985493 -0.887742 0.477580 17 6 0 -3.549148 -0.280415 -1.777048 18 6 0 2.658455 -1.001097 1.070195 19 6 0 -5.327563 -1.112582 0.206100 20 6 0 -4.888643 -0.493087 -2.102014 21 6 0 -3.084928 2.704289 1.356071 22 6 0 2.416300 -1.385621 2.367691 23 6 0 -5.756777 -0.905729 -1.099525 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611849 3.799154 -0.368155 26 6 0 5.139256 -0.614035 1.258908 27 6 0 4.010802 -0.107262 -0.819303 28 6 0 6.345905 -0.201185 0.711860 29 6 0 5.213339 0.307460 -1.376599 30 6 0 6.392702 0.264633 -0.614118 31 6 0 7.636221 0.691127 -1.182601 32 1 0 -1.540983 -2.026097 1.019287 33 1 0 -0.359507 1.019335 1.139404 34 1 0 -1.841212 0.425660 1.925555 35 1 0 -0.158880 -2.148445 -1.712433 36 1 0 -1.805015 -2.721186 -1.371809 37 1 0 -0.415314 -3.518363 -0.614467 38 1 0 -1.052801 1.212432 -1.364470 39 1 0 -2.850135 0.033509 -2.542589 40 1 0 -6.007881 -1.435808 0.984252 41 1 0 -5.258270 -0.344639 -3.109986 42 1 0 -3.504671 2.338153 2.282322 43 1 0 3.104594 -1.445412 3.197569 44 1 0 -2.617159 4.566070 -1.130060 45 1 0 5.127257 -0.977155 2.280961 46 1 0 3.098129 -0.075127 -1.402087 47 1 0 7.255172 -0.238658 1.301726 48 1 0 5.246825 0.666035 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457591 0.000000 3 F 8.784498 4.697073 0.000000 4 O 4.674961 4.289111 6.324004 0.000000 5 N 5.155357 3.642768 6.245116 2.954563 0.000000 6 N 2.575860 5.338010 8.756418 3.149216 4.802185 7 N 6.021773 4.783944 6.616479 2.806757 1.362279 8 N 7.242199 5.020507 6.470805 4.819633 2.199063 9 N 9.388163 12.862917 15.851581 9.567661 11.047217 10 C 3.913737 2.906328 5.694552 1.413687 2.498438 11 C 2.854354 3.110383 6.392898 2.404876 3.867850 12 C 3.743288 2.972533 6.414679 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948434 14 C 3.922589 4.126609 6.419976 2.829399 5.063888 15 C 1.768499 4.155898 7.867706 3.051562 4.330732 16 C 5.261374 1.363008 3.601369 3.752307 3.506998 17 C 6.304471 3.629593 3.624828 2.762166 3.700685 18 C 2.554217 6.269539 10.021437 4.438876 5.672146 19 C 6.561753 2.344075 2.353298 4.887275 4.552748 20 C 7.443160 4.124157 2.363614 4.154449 4.703517 21 C 6.040745 3.852524 6.157231 4.231517 1.348350 22 C 1.725421 6.026390 10.193874 5.194643 5.923441 23 C 7.528240 3.603187 1.347453 5.014513 5.039116 24 C 4.000363 7.645596 11.182514 5.224097 6.603760 25 C 7.163258 5.423264 6.704753 4.054563 2.099989 26 C 4.729097 8.739266 12.489298 6.597839 7.739339 27 C 4.998041 8.070470 11.126619 4.928781 6.659635 28 C 6.106560 10.013487 13.596017 7.515094 8.744674 29 C 6.318788 9.433647 12.350857 6.095781 7.801745 30 C 6.798241 10.333823 13.540941 7.306317 8.779780 31 C 8.226542 11.725280 14.803635 8.529969 10.010761 32 H 2.780860 2.353681 6.086640 3.314587 4.138791 33 H 3.351898 3.896311 7.469963 2.606864 2.077617 34 H 3.478420 2.310729 6.369328 3.366453 2.063602 35 H 4.396069 4.981468 6.980439 2.540935 5.224345 36 H 4.792159 3.946026 5.489964 3.113944 5.218881 37 H 3.806423 4.633747 7.103606 3.859607 5.974481 38 H 5.276014 4.629982 6.438365 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339894 3.893333 40 H 6.955280 2.578506 2.616222 5.859020 5.251836 41 H 8.399981 5.207719 2.603164 4.774819 5.498990 42 H 5.943788 3.474263 6.167612 4.903224 2.136897 43 H 2.457794 6.838939 11.153093 6.242422 6.757203 44 H 8.098453 6.428132 7.214913 4.653272 3.141504 45 H 4.459626 8.716005 12.724783 7.100423 7.999751 46 H 4.926662 7.452100 10.206547 3.994587 5.999517 47 H 6.805867 10.871040 14.588054 8.555682 9.653785 48 H 7.141062 9.908681 12.471230 6.240736 8.094082 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642107 12.615613 0.000000 10 C 3.241513 3.009685 4.532244 10.400027 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555438 13 C 4.693644 3.474149 4.460145 11.857889 1.542539 14 C 3.050988 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538378 4.359462 4.739074 12.953577 2.585484 17 C 5.533393 3.768999 4.793831 12.268251 2.560016 18 C 1.384441 6.012510 7.770597 6.883894 4.468699 19 C 6.874408 5.290699 5.302371 14.259844 3.879737 20 C 6.870972 4.801309 5.348184 13.630000 3.857804 21 C 6.051684 2.209456 1.326262 12.223750 3.629637 22 C 2.320325 6.532467 7.996596 7.796693 4.857184 23 C 7.427014 5.450261 5.564818 14.544826 4.347099 24 C 2.462241 6.700520 8.589653 5.409710 5.570157 25 C 6.402053 1.327313 1.358541 11.662772 4.163410 26 C 3.756075 7.885389 9.661437 4.843462 6.865995 27 C 2.839149 6.478309 8.550115 4.846444 5.619277 28 C 4.892882 8.727895 10.568924 3.518430 7.961461 29 C 4.227275 7.475745 9.559848 3.520946 6.910808 30 C 5.089623 8.551512 10.529228 2.596307 7.988906 31 C 6.487794 9.674360 11.654761 1.164033 9.306506 32 H 3.334805 5.009851 6.144706 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051310 3.318354 3.932518 11.096046 2.198731 35 H 2.827601 5.330974 7.220698 9.365195 2.846584 36 H 4.087760 5.565719 7.049372 11.111076 2.785710 37 H 3.283497 6.432212 8.038002 10.195577 3.518495 38 H 3.791740 1.953776 4.091987 9.705718 1.947463 39 H 5.313814 3.614356 5.023483 11.576228 2.721007 40 H 7.600919 6.122094 5.853171 15.093024 4.741139 41 H 7.618094 5.378661 5.937736 14.050907 4.728058 42 H 6.403148 3.239100 2.152896 12.836419 4.033929 43 H 3.363211 7.399807 8.747855 7.766865 5.879750 44 H 7.109311 2.106054 2.153128 11.815267 5.000957 45 H 4.119027 8.312151 9.931770 5.643786 7.164707 46 H 2.457039 5.730364 7.888660 5.664870 4.831839 47 H 5.859345 9.680023 11.443544 3.498817 8.942899 48 H 4.855042 7.596733 9.742316 3.503369 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853122 4.508259 17 C 3.587689 3.661123 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457548 4.424167 2.458007 4.874756 5.847802 20 C 4.763359 4.828571 2.447247 4.711097 6.200492 21 C 4.941913 2.548095 3.665137 6.171529 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091762 5.111420 2.804633 5.212385 6.554952 24 C 4.958615 5.569065 7.078227 5.360964 3.596194 25 C 5.686905 3.496408 4.291723 6.627778 6.184758 26 C 6.194850 6.717977 8.379654 6.637366 4.749028 27 C 5.235703 5.800037 7.084964 5.411811 4.131518 28 C 7.387082 7.837565 9.481632 7.716439 5.997690 29 C 6.600337 7.063824 8.354730 6.686953 5.520033 30 C 7.569651 7.996581 9.478822 7.745894 6.328445 31 C 8.946677 9.316509 10.778628 9.055798 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804311 1.091917 3.479684 4.160420 2.587850 34 H 2.782074 1.089290 2.839061 4.260864 3.141264 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453359 37 H 2.171391 4.724919 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772359 39 H 3.776798 3.894177 2.133264 3.661263 4.979683 40 H 5.166476 5.106209 3.433352 5.650708 6.483482 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131157 2.887205 3.962616 6.447266 5.649763 43 H 4.968757 5.514319 7.241448 5.806996 3.512379 44 H 6.537305 4.480266 5.094934 7.347584 7.024063 45 H 6.384083 6.907993 8.652048 6.940959 4.881737 46 H 4.579954 5.191916 6.236092 4.654923 3.720348 47 H 8.327713 8.744630 10.467189 8.689948 6.895535 48 H 7.060016 7.484253 8.597879 7.016989 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867351 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805976 4.352057 6.840911 4.573877 5.043308 22 C 6.693531 7.347579 1.374771 8.044529 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943455 7.846103 1.474391 9.299761 9.217412 25 C 4.956729 4.416605 7.272370 5.641811 5.158817 26 C 9.162229 9.209598 2.517896 10.531441 10.576823 27 C 8.138291 7.622342 2.489575 9.448131 8.999685 28 C 10.356835 10.203578 3.790191 11.719910 11.585256 29 C 9.459651 8.791310 3.771811 10.753236 10.159584 30 C 10.498891 10.024463 4.287608 11.829374 11.404241 31 C 11.845391 11.243209 5.719866 13.162127 12.614274 32 H 2.750442 3.860003 4.323019 3.979193 4.826952 33 H 4.150027 4.513186 3.632497 5.486138 5.771246 34 H 2.901655 4.138219 4.797320 4.180594 5.133445 35 H 4.585684 3.871386 4.122718 5.609730 5.026196 36 H 3.396504 3.027140 5.370722 4.181596 3.873808 37 H 4.567156 4.653688 4.315411 5.530941 5.601407 38 H 4.050254 2.937782 4.959913 5.113313 4.262212 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727556 4.830875 7.113646 4.420544 5.399417 43 H 7.614373 8.389059 2.218597 8.953264 9.637652 44 H 5.848154 4.977512 7.979134 6.432629 5.630223 45 H 9.289908 9.603795 2.749820 10.659580 10.943630 46 H 7.373682 6.661008 2.676362 8.640305 8.028269 47 H 11.289513 11.234498 4.665268 12.660544 12.614374 48 H 9.794303 8.868627 4.638838 11.034994 10.205873 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808631 2.546142 9.845982 0.000000 25 C 2.096542 7.723278 5.706260 7.934604 0.000000 26 C 8.868930 3.039611 11.152166 1.406588 9.066598 27 C 7.936401 3.785970 9.804166 1.406209 7.702151 28 C 9.889257 4.425659 12.257748 2.431607 9.869675 29 C 9.059443 4.970882 11.040472 2.431449 8.628004 30 C 9.982938 5.237013 12.215367 2.813405 9.676532 31 C 11.200033 6.645678 13.488115 4.245679 10.739930 32 H 4.987358 4.229479 4.849485 5.704779 6.083198 33 H 3.211532 3.872675 6.152170 4.639153 3.882418 34 H 2.657686 4.647863 5.123998 6.047188 4.151560 35 H 6.444107 4.884758 5.766841 4.929722 6.572525 36 H 6.206068 5.795437 4.357344 6.425139 6.646287 37 H 7.052040 4.632482 5.965934 5.385464 7.644049 38 H 3.708979 5.719578 5.165674 5.633059 3.180315 39 H 4.731570 7.338945 3.378339 7.478487 4.354886 40 H 5.081566 8.537169 2.164755 10.008286 6.384894 41 H 5.827953 9.486180 2.145993 9.897094 5.629583 42 H 1.080824 6.995118 5.199196 8.199055 3.155422 43 H 7.676022 1.079824 9.863070 2.953293 8.538008 44 H 3.141001 8.543571 6.308623 8.499096 1.081058 45 H 9.047012 2.742928 11.397147 2.166785 9.472312 46 H 7.318660 4.048891 8.898921 2.148982 6.977314 47 H 10.750887 5.085911 13.248465 3.414307 10.791225 48 H 9.363655 5.911743 11.191068 3.414182 8.700699 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737471 4.919894 6.828983 6.155782 7.016890 34 H 7.088886 6.485701 8.300293 7.790050 8.618190 35 H 6.265263 4.727616 7.209801 5.916501 7.067705 36 H 7.719044 6.400123 8.782344 7.643952 8.757383 37 H 6.542010 5.591785 7.647018 6.848320 7.788461 38 H 6.968477 5.261072 7.813470 6.331164 7.543001 39 H 8.871361 7.075449 9.757749 8.151944 9.444704 40 H 11.180761 10.266054 12.418314 11.598637 12.618271 41 H 11.281328 9.550878 12.218182 10.634118 11.930872 42 H 9.191314 8.490139 10.293125 9.670321 10.518880 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628220 8.115816 10.317747 8.917019 9.997307 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268787 0.000000 34 H 9.977617 2.631079 1.779306 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103285 2.482567 4.865170 4.903083 1.774249 38 H 8.706547 4.050764 2.605250 3.473452 3.495093 39 H 10.594607 4.317733 4.553258 4.597394 3.562715 40 H 13.977863 4.505869 6.160838 4.659641 6.480030 41 H 13.078821 5.804862 6.626886 6.134030 5.586650 42 H 11.782948 4.949546 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723454 5.438743 5.937393 44 H 10.961284 7.016731 4.777739 5.204025 7.174052 45 H 4.590679 6.867133 5.949260 7.117145 6.727730 46 H 4.607560 5.584863 4.428574 5.976711 3.873379 47 H 2.679847 8.980371 7.719601 9.141919 8.228038 48 H 2.681615 8.062942 6.639329 8.306951 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832113 0.000000 39 H 3.170386 4.718241 2.451170 0.000000 40 H 4.986713 6.178168 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812200 2.502809 4.302947 42 H 6.468261 7.227329 4.536298 5.386981 4.711032 43 H 6.827230 5.587351 6.720139 8.402108 9.377423 44 H 7.336356 8.394761 3.707971 4.753276 7.210400 45 H 8.027500 6.749913 7.501772 9.376932 11.219765 46 H 5.571657 4.982017 4.346199 6.057589 9.511335 47 H 9.767176 8.559475 8.845151 10.815270 13.320757 48 H 7.890384 7.263324 6.407452 8.122885 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670425 0.000000 44 H 5.916979 4.170808 9.359741 0.000000 45 H 11.718428 9.246699 2.269493 10.116243 0.000000 46 H 8.533402 7.936986 4.799433 7.367443 4.300682 47 H 13.268786 11.107464 4.719934 11.245529 2.456075 48 H 10.577479 10.065064 6.354229 8.869294 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062373286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1918. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3352 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2417. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000277 -0.000001095 -0.000000881 2 9 0.000000267 -0.000001056 -0.000000488 3 9 -0.000000084 -0.000000027 -0.000000132 4 8 -0.000000003 0.000000590 0.000000110 5 7 -0.000000394 -0.000000184 0.000001011 6 7 0.000000136 -0.000000025 -0.000000484 7 7 -0.000000043 -0.000000031 0.000001093 8 7 -0.000000409 -0.000000748 0.000002160 9 7 -0.000000186 0.000001510 0.000000071 10 6 -0.000000046 -0.000000126 0.000000018 11 6 0.000000141 -0.000000176 -0.000000634 12 6 -0.000000031 -0.000000662 0.000000447 13 6 -0.000000065 -0.000000039 0.000000043 14 6 0.000000147 0.000000299 -0.000001097 15 6 0.000000148 -0.000000320 -0.000000509 16 6 0.000000224 -0.000000612 0.000000137 17 6 -0.000000079 0.000000494 0.000000049 18 6 0.000000159 -0.000000197 -0.000000533 19 6 0.000000107 -0.000000576 -0.000000182 20 6 -0.000000086 0.000000520 0.000000031 21 6 -0.000000245 -0.000000855 0.000001502 22 6 0.000000260 -0.000000879 -0.000000698 23 6 0.000000096 0.000000016 -0.000000080 24 6 0.000000105 0.000000121 -0.000000386 25 6 -0.000000253 -0.000000357 0.000002034 26 6 0.000000066 -0.000000119 -0.000000485 27 6 -0.000000038 0.000000711 -0.000000219 28 6 -0.000000009 0.000000215 -0.000000291 29 6 -0.000000124 0.000001078 -0.000000108 30 6 -0.000000082 0.000000864 -0.000000222 31 6 -0.000000085 0.000001227 -0.000000059 32 1 0.000000177 -0.000000598 -0.000000776 33 1 -0.000000051 -0.000000542 0.000000513 34 1 -0.000000016 -0.000001067 0.000000363 35 1 0.000000086 0.000000759 -0.000000896 36 1 0.000000162 0.000000452 -0.000001099 37 1 0.000000261 0.000000249 -0.000001521 38 1 -0.000000138 0.000000611 0.000000639 39 1 -0.000000171 0.000000862 0.000000211 40 1 0.000000177 -0.000000988 -0.000000286 41 1 -0.000000137 0.000000937 0.000000149 42 1 -0.000000094 -0.000001294 0.000001228 43 1 0.000000289 -0.000001181 -0.000000779 44 1 -0.000000472 0.000000280 0.000002216 45 1 0.000000201 -0.000000549 -0.000000678 46 1 -0.000000063 0.000000902 -0.000000160 47 1 0.000000109 0.000000067 -0.000000410 48 1 -0.000000193 0.000001540 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002216 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000071 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= 4.14D-11 DEPred=-1.01D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.63916303D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 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2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 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0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.148959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798326 2.573589 2 9 0 -3.572320 -1.095912 1.759668 3 9 0 -7.055163 -1.116407 -1.391821 4 8 0 -0.881665 0.251771 -1.296568 5 7 0 -2.100866 2.061814 0.695100 6 7 0 1.546231 -1.029830 0.246294 7 7 0 -1.783329 2.763936 -0.428287 8 7 0 -3.431130 3.812773 0.715486 9 7 0 8.647348 1.037868 -1.643438 10 6 0 -1.568006 -0.225717 -0.156633 11 6 0 -0.895567 -1.586820 0.253535 12 6 0 -1.421190 0.808183 0.996138 13 6 0 -3.056807 -0.467984 -0.479439 14 6 0 -0.814544 -2.554456 -0.941478 15 6 0 0.474558 -1.415534 0.869722 16 6 0 -3.985487 -0.887742 0.477581 17 6 0 -3.549156 -0.280406 -1.777047 18 6 0 2.658456 -1.001099 1.070191 19 6 0 -5.327559 -1.112583 0.206108 20 6 0 -4.888653 -0.493078 -2.102006 21 6 0 -3.084930 2.704282 1.356083 22 6 0 2.416298 -1.385632 2.367684 23 6 0 -5.756780 -0.905724 -1.099513 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611862 3.799153 -0.368142 26 6 0 5.139247 -0.613989 1.258928 27 6 0 4.010817 -0.107310 -0.819319 28 6 0 6.345898 -0.201142 0.711882 29 6 0 5.213356 0.307409 -1.376613 30 6 0 6.392709 0.264627 -0.614113 31 6 0 7.636231 0.691117 -1.182593 32 1 0 -1.540982 -2.026097 1.019270 33 1 0 -0.359506 1.019336 1.139399 34 1 0 -1.841207 0.425654 1.925551 35 1 0 -0.158876 -2.148435 -1.712449 36 1 0 -1.805013 -2.721173 -1.371830 37 1 0 -0.415315 -3.518357 -0.614489 38 1 0 -1.052803 1.212444 -1.364472 39 1 0 -2.850147 0.033522 -2.542592 40 1 0 -6.007872 -1.435813 0.984263 41 1 0 -5.258287 -0.344625 -3.109975 42 1 0 -3.504667 2.338142 2.282334 43 1 0 3.104591 -1.445434 3.197561 44 1 0 -2.617178 4.566072 -1.130045 45 1 0 5.127238 -0.977066 2.280996 46 1 0 3.098152 -0.075209 -1.402118 47 1 0 7.255158 -0.238578 1.301764 48 1 0 5.246852 0.665946 -2.399677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457573 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674965 4.289109 6.324007 0.000000 5 N 5.155358 3.642762 6.245109 2.954563 0.000000 6 N 2.575860 5.337999 8.756421 3.149223 4.802188 7 N 6.021778 4.783938 6.616471 2.806756 1.362279 8 N 7.242199 5.020502 6.470794 4.819633 2.199063 9 N 9.388164 12.862909 15.851595 9.567672 11.047231 10 C 3.913738 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110375 6.392896 2.404877 3.867849 12 C 3.743289 2.972527 6.414674 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948431 14 C 3.922588 4.126605 6.419979 2.829400 5.063887 15 C 1.768499 4.155885 7.867703 3.051567 4.330733 16 C 5.261362 1.363008 3.601370 3.752307 3.506992 17 C 6.304470 3.629592 3.624829 2.762170 3.700682 18 C 2.554217 6.269524 10.021437 4.438884 5.672149 19 C 6.561740 2.344075 2.353298 4.887276 4.552742 20 C 7.443155 4.124157 2.363614 4.154453 4.703513 21 C 6.040743 3.852519 6.157223 4.231518 1.348350 22 C 1.725421 6.026372 10.193868 5.194650 5.923444 23 C 7.528230 3.603187 1.347453 5.014516 5.039110 24 C 4.000363 7.645583 11.182518 5.224106 6.603765 25 C 7.163260 5.423257 6.704743 4.054562 2.099988 26 C 4.729097 8.739244 12.489297 6.597839 7.739319 27 C 4.998042 8.070469 11.126633 4.928802 6.659672 28 C 6.106560 10.013467 13.596019 7.515097 8.744660 29 C 6.318789 9.433646 12.350873 6.095801 7.801780 30 C 6.798241 10.333813 13.540951 7.306328 8.779791 31 C 8.226543 11.725271 14.803648 8.529980 10.010774 32 H 2.780858 2.353671 6.086632 3.314588 4.138789 33 H 3.351904 3.896303 7.469960 2.606864 2.077617 34 H 3.478416 2.310721 6.369321 3.366454 2.063602 35 H 4.396068 4.981465 6.980449 2.540939 5.224347 36 H 4.792158 3.946027 5.489969 3.113942 5.218878 37 H 3.806422 4.633740 7.103605 3.859609 5.974480 38 H 5.276018 4.629980 6.438371 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339900 3.893332 40 H 6.955263 2.578507 2.616222 5.859021 5.251829 41 H 8.399979 5.207719 2.603164 4.774824 5.498986 42 H 5.943782 3.474260 6.167604 4.903226 2.136897 43 H 2.457793 6.838921 11.153085 6.242431 6.757209 44 H 8.098457 6.428125 7.214901 4.653270 3.141503 45 H 4.459626 8.715975 12.724776 7.100417 7.999709 46 H 4.926664 7.452108 10.206567 3.994622 5.999581 47 H 6.805867 10.871015 14.588052 8.555680 9.653757 48 H 7.141063 9.908687 12.471252 6.240762 8.094136 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642130 12.615635 0.000000 10 C 3.241515 3.009682 4.532243 10.400033 0.000000 11 C 2.504530 4.492447 5.983150 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474143 4.460140 11.857897 1.542538 14 C 3.050991 5.430212 7.080512 10.145193 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538374 4.359455 4.739067 12.953579 2.585483 17 C 5.533400 3.768994 4.793826 12.268268 2.560017 18 C 1.384441 6.012519 7.770601 6.883894 4.468702 19 C 6.874405 5.290692 5.302362 14.259848 3.879736 20 C 6.870979 4.801303 5.348176 13.630018 3.857804 21 C 6.051684 2.209457 1.326262 12.223764 3.629637 22 C 2.320325 6.532476 7.996599 7.796694 4.857186 23 C 7.427016 5.450253 5.564808 14.544838 4.347098 24 C 2.462242 6.700532 8.589660 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662799 4.163407 26 C 3.756077 7.885375 9.661414 4.843463 6.865990 27 C 2.839147 6.478356 8.550161 4.846444 5.619292 28 C 4.892883 8.727887 10.568908 3.518430 7.961457 29 C 4.227274 7.475791 9.559895 3.520947 6.910821 30 C 5.089623 8.551531 10.529244 2.596307 7.988911 31 C 6.487794 9.674382 11.654780 1.164033 9.306511 32 H 3.334805 5.009848 6.144701 10.967222 2.150546 33 H 2.937440 2.743818 4.173472 9.426979 2.165717 34 H 4.051306 3.318353 3.932517 11.096048 2.198730 35 H 2.827603 5.330976 7.220700 9.365194 2.846586 36 H 4.087762 5.565713 7.049369 11.111076 2.785709 37 H 3.283500 6.432211 8.038000 10.195576 3.518495 38 H 3.791746 1.953775 4.091989 9.705732 1.947464 39 H 5.313826 3.614353 5.023480 11.576251 2.721009 40 H 7.600914 6.122087 5.853161 15.093024 4.741137 41 H 7.618104 5.378655 5.937728 14.050932 4.728059 42 H 6.403146 3.239101 2.152896 12.836428 4.033930 43 H 3.363211 7.399820 8.747862 7.766867 5.879752 44 H 7.109318 2.106054 2.153127 11.815301 5.000954 45 H 4.119030 8.312115 9.931719 5.643785 7.164695 46 H 2.457035 5.730440 7.888737 5.664870 4.831865 47 H 5.859346 9.680001 11.443509 3.498818 8.942891 48 H 4.855040 7.596801 9.742388 3.503369 7.229702 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539786 3.928067 3.097513 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175927 3.117801 1.398045 3.853121 4.508252 17 C 3.587690 3.661123 1.400493 3.653434 4.948149 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457544 4.424161 2.458007 4.874757 5.847796 20 C 4.763358 4.828569 2.447246 4.711100 6.200494 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111416 2.804633 5.212388 6.554950 24 C 4.958616 5.569065 7.078230 5.360967 3.596195 25 C 5.686903 3.496407 4.291716 6.627776 6.184760 26 C 6.194853 6.717959 8.379650 6.637381 4.749030 27 C 5.235702 5.800062 7.084978 5.411798 4.131518 28 C 7.387084 7.837551 9.481630 7.716451 5.997691 29 C 6.600336 7.063846 8.354744 6.686942 5.520033 30 C 7.569652 7.996585 9.478829 7.745895 6.328445 31 C 8.946678 9.316515 10.778636 9.055798 7.742063 32 H 1.093561 2.836905 2.640373 2.156713 2.111292 33 H 2.804313 1.091917 3.479682 4.160420 2.587852 34 H 2.782072 1.089290 2.839058 4.260863 3.141260 35 H 2.173296 4.203744 3.569626 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798055 3.772363 39 H 3.776800 3.894178 2.133264 3.661266 4.979690 40 H 5.166471 5.106203 3.433351 5.650708 6.483473 41 H 5.647085 5.736936 3.432412 5.415956 7.060477 42 H 5.131156 2.887205 3.962615 6.447266 5.649760 43 H 4.968757 5.514322 7.241447 5.806995 3.512378 44 H 6.537302 4.480264 5.094927 7.347582 7.024066 45 H 6.384088 6.907958 8.652038 6.940985 4.881740 46 H 4.579951 5.191962 6.236115 4.654895 3.720346 47 H 8.327716 8.744606 10.467183 8.689966 6.895536 48 H 7.060014 7.484288 8.597898 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867358 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202425 2.429778 0.000000 21 C 3.805970 4.352054 6.840911 4.573870 5.043303 22 C 6.693522 7.347582 1.374771 8.044519 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846113 1.474391 9.299759 9.217422 25 C 4.956721 4.416598 7.272378 5.641802 5.158809 26 C 9.162217 9.209602 2.517896 10.531432 10.576827 27 C 8.138299 7.622362 2.489576 9.448139 8.999704 28 C 10.356826 10.203585 3.790191 11.719903 11.585264 29 C 9.459659 8.791331 3.771811 10.753245 10.159605 30 C 10.498891 10.024478 4.287608 11.829376 11.404256 31 C 11.845392 11.243225 5.719867 13.162130 12.614292 32 H 2.750434 3.859999 4.323019 3.979184 4.826947 33 H 4.150023 4.513187 3.632498 5.486133 5.771245 34 H 2.901649 4.138218 4.797315 4.180587 5.133441 35 H 4.585687 3.871395 4.122720 5.609735 5.026206 36 H 3.396507 3.027141 5.370724 4.181600 3.873810 37 H 4.567153 4.653690 4.315414 5.530938 5.601408 38 H 4.050256 2.937787 4.959919 5.113316 4.262218 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168398 8.976612 3.404551 1.083821 42 H 3.727553 4.830874 7.113643 4.420537 5.399413 43 H 7.614363 8.389062 2.218597 8.953252 9.637652 44 H 5.848146 4.977504 7.979144 6.432619 5.630213 45 H 9.289890 9.603795 2.749821 10.659564 10.943630 46 H 7.373698 6.661035 2.676362 8.640321 8.028294 47 H 11.289499 11.234502 4.665269 12.660533 12.614379 48 H 9.794317 8.868653 4.638838 11.035010 10.205900 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118680 8.891061 0.000000 24 C 7.808633 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706250 7.934616 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066580 27 C 7.936439 3.785972 9.804179 1.406209 7.702201 28 C 9.889237 4.425659 12.257749 2.431607 9.869665 29 C 9.059481 4.970883 11.040488 2.431449 8.628055 30 C 9.982947 5.237014 12.215376 2.813406 9.676553 31 C 11.200045 6.645679 13.488126 4.245679 10.739955 32 H 4.987355 4.229477 4.849477 5.704778 6.083194 33 H 3.211531 3.872679 6.152167 4.639154 3.882418 34 H 2.657685 4.647858 5.123992 6.047184 4.151558 35 H 6.444109 4.884759 5.766849 4.929725 6.572526 36 H 6.206066 5.795437 4.357347 6.425141 6.646281 37 H 7.052038 4.632483 5.965932 5.385467 7.644047 38 H 3.708981 5.719585 5.165679 5.633068 3.180315 39 H 4.731569 7.338954 3.378339 7.478503 4.354881 40 H 5.081557 8.537154 2.164755 10.008280 6.384885 41 H 5.827948 9.486184 2.145993 9.897108 5.629574 42 H 1.080824 6.995113 5.199189 8.199053 3.155421 43 H 7.676025 1.079824 9.863064 2.953294 8.538019 44 H 3.141000 8.543581 6.308612 8.499111 1.081058 45 H 9.046961 2.742925 11.397140 2.166785 9.472269 46 H 7.318726 4.048894 8.898941 2.148982 6.977396 47 H 10.750851 5.085910 13.248462 3.414307 10.791197 48 H 9.363714 5.911746 11.191090 3.414182 8.700776 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919922 6.828967 6.155806 7.016894 34 H 7.088864 6.485719 8.300275 7.790067 8.618190 35 H 6.265278 4.727601 7.209814 5.916488 7.067706 36 H 7.719058 6.400111 8.782355 7.643941 8.757384 37 H 6.542033 5.591765 7.647037 6.848303 7.788462 38 H 6.968470 5.261102 7.813467 6.331192 7.543013 39 H 8.871372 7.075474 9.757762 8.151970 9.444725 40 H 11.180747 10.266058 12.418303 11.598643 12.618268 41 H 11.281337 9.550901 12.218195 10.634143 11.930893 42 H 9.191284 8.490171 10.293101 9.670352 10.518884 43 H 2.930773 4.329798 4.270005 5.333143 5.316474 44 H 9.628207 8.115872 10.317740 8.917078 9.997334 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268789 0.000000 34 H 9.977618 2.631077 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763529 0.000000 36 H 10.040748 2.504037 4.731508 4.558130 1.775899 37 H 9.103285 2.482566 4.865172 4.903080 1.774250 38 H 8.706559 4.050764 2.605249 3.473452 3.495096 39 H 10.594629 4.317731 4.553260 4.597394 3.562725 40 H 13.977862 4.505859 6.160833 4.659633 6.480034 41 H 13.078843 5.804857 6.626886 6.134027 5.586662 42 H 11.782955 4.949543 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723462 5.438741 5.937392 44 H 10.961315 7.016726 4.777739 5.204023 7.174053 45 H 4.590678 6.867138 5.949221 7.117106 6.727757 46 H 4.607560 5.584859 4.428627 5.976748 3.873345 47 H 2.679847 8.980373 7.719573 9.141891 8.228057 48 H 2.681615 8.062939 6.639367 8.306980 6.133100 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832115 0.000000 39 H 3.170384 4.718244 2.451177 0.000000 40 H 4.986717 6.178163 6.089542 4.956700 0.000000 41 H 4.538086 6.305109 4.812207 2.502809 4.302947 42 H 6.468261 7.227327 4.536301 5.386982 4.711025 43 H 6.827229 5.587349 6.720148 8.402117 9.377407 44 H 7.336349 8.394759 3.707971 4.753270 7.210390 45 H 8.027525 6.749955 7.501753 9.376938 11.219743 46 H 5.571631 4.981975 4.346251 6.057621 9.511347 47 H 9.767194 8.559505 8.845140 10.815281 13.320740 48 H 7.890364 7.263292 6.407493 8.122917 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532545 7.670423 0.000000 44 H 5.916969 4.170808 9.359755 0.000000 45 H 11.718433 9.246643 2.269485 10.116203 0.000000 46 H 8.533430 7.937044 4.799438 7.367531 4.300682 47 H 13.268797 11.107423 4.719932 11.245505 2.456074 48 H 10.577510 10.065116 6.354233 8.869381 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062931428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000001103 -0.000000735 2 9 0.000000075 -0.000001184 -0.000000034 3 9 0.000000128 0.000000019 -0.000000069 4 8 -0.000000209 0.000000396 0.000000302 5 7 0.000000088 -0.000000837 0.000001177 6 7 0.000000049 0.000000069 -0.000000519 7 7 -0.000000527 0.000000108 0.000001686 8 7 -0.000000203 -0.000000518 0.000001718 9 7 -0.000000184 0.000001514 0.000000067 10 6 0.000000050 -0.000000015 0.000000034 11 6 0.000000160 -0.000000229 -0.000000634 12 6 -0.000000028 -0.000000491 0.000000510 13 6 0.000000093 -0.000000074 -0.000000093 14 6 0.000000200 0.000000408 -0.000001042 15 6 0.000000176 -0.000000388 -0.000000740 16 6 -0.000000034 -0.000000535 -0.000000460 17 6 -0.000000066 0.000000470 0.000000158 18 6 0.000000115 -0.000000310 -0.000000557 19 6 0.000000093 -0.000000569 -0.000000192 20 6 -0.000000053 0.000000501 0.000000112 21 6 -0.000000117 -0.000000933 0.000001333 22 6 0.000000214 -0.000000826 -0.000000713 23 6 -0.000000062 -0.000000057 -0.000000067 24 6 0.000000038 0.000000122 -0.000000448 25 6 -0.000000487 0.000000240 0.000001733 26 6 0.000000151 -0.000000107 -0.000000509 27 6 -0.000000043 0.000000742 -0.000000202 28 6 0.000000098 0.000000269 -0.000000452 29 6 -0.000000087 0.000001091 -0.000000062 30 6 -0.000000043 0.000000830 -0.000000114 31 6 -0.000000176 0.000001200 -0.000000010 32 1 0.000000282 -0.000000607 -0.000000817 33 1 -0.000000028 -0.000000555 0.000000533 34 1 0.000000128 -0.000001005 0.000000292 35 1 0.000000107 0.000000753 -0.000000944 36 1 0.000000169 0.000000460 -0.000001089 37 1 0.000000290 0.000000227 -0.000001533 38 1 -0.000000245 0.000000421 0.000000658 39 1 -0.000000107 0.000000925 0.000000196 40 1 0.000000163 -0.000000981 -0.000000310 41 1 -0.000000135 0.000000928 0.000000165 42 1 -0.000000103 -0.000001401 0.000001327 43 1 0.000000279 -0.000001157 -0.000000760 44 1 -0.000000476 0.000000271 0.000002263 45 1 0.000000189 -0.000000602 -0.000000645 46 1 -0.000000084 0.000000912 -0.000000139 47 1 0.000000053 0.000000048 -0.000000460 48 1 -0.000000187 0.000001560 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000079 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -7.73D-12 DEPred=-1.15D-11 R= 6.73D-01 Trust test= 6.73D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.86631399D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 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0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.263808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798314 2.573603 2 9 0 -3.572337 -1.095906 1.759671 3 9 0 -7.055158 -1.116411 -1.391842 4 8 0 -0.881663 0.251760 -1.296560 5 7 0 -2.100862 2.061815 0.695096 6 7 0 1.546229 -1.029834 0.246301 7 7 0 -1.783319 2.763934 -0.428291 8 7 0 -3.431120 3.812780 0.715470 9 7 0 8.647336 1.037881 -1.643449 10 6 0 -1.568007 -0.225722 -0.156625 11 6 0 -0.895568 -1.586824 0.253550 12 6 0 -1.421192 0.808184 0.996142 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814545 -2.554464 -0.941459 15 6 0 0.474557 -1.415534 0.869734 16 6 0 -3.985494 -0.887742 0.477579 17 6 0 -3.549148 -0.280416 -1.777048 18 6 0 2.658455 -1.001097 1.070195 19 6 0 -5.327564 -1.112583 0.206099 20 6 0 -4.888642 -0.493087 -2.102015 21 6 0 -3.084928 2.704289 1.356072 22 6 0 2.416300 -1.385620 2.367692 23 6 0 -5.756777 -0.905729 -1.099526 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611848 3.799155 -0.368154 26 6 0 5.139256 -0.614036 1.258907 27 6 0 4.010802 -0.107262 -0.819303 28 6 0 6.345905 -0.201185 0.711859 29 6 0 5.213338 0.307460 -1.376599 30 6 0 6.392701 0.264633 -0.614119 31 6 0 7.636221 0.691127 -1.182601 32 1 0 -1.540983 -2.026098 1.019287 33 1 0 -0.359507 1.019334 1.139405 34 1 0 -1.841212 0.425660 1.925556 35 1 0 -0.158880 -2.148445 -1.712433 36 1 0 -1.805015 -2.721186 -1.371808 37 1 0 -0.415313 -3.518363 -0.614467 38 1 0 -1.052802 1.212432 -1.364469 39 1 0 -2.850134 0.033509 -2.542589 40 1 0 -6.007882 -1.435808 0.984251 41 1 0 -5.258269 -0.344639 -3.109987 42 1 0 -3.504671 2.338153 2.282322 43 1 0 3.104594 -1.445410 3.197569 44 1 0 -2.617157 4.566071 -1.130059 45 1 0 5.127257 -0.977155 2.280961 46 1 0 3.098128 -0.075127 -1.402087 47 1 0 7.255173 -0.238658 1.301726 48 1 0 5.246824 0.666035 -2.399651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457593 0.000000 3 F 8.784499 4.697073 0.000000 4 O 4.674960 4.289112 6.324003 0.000000 5 N 5.155356 3.642769 6.245116 2.954563 0.000000 6 N 2.575860 5.338011 8.756418 3.149216 4.802185 7 N 6.021773 4.783945 6.616479 2.806758 1.362279 8 N 7.242199 5.020508 6.470806 4.819633 2.199063 9 N 9.388163 12.862918 15.851580 9.567661 11.047217 10 C 3.913737 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110384 6.392898 2.404875 3.867850 12 C 3.743288 2.972534 6.414679 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948435 14 C 3.922589 4.126610 6.419976 2.829399 5.063888 15 C 1.768500 4.155899 7.867707 3.051562 4.330732 16 C 5.261375 1.363008 3.601369 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762165 3.700685 18 C 2.554217 6.269540 10.021437 4.438876 5.672146 19 C 6.561754 2.344075 2.353298 4.887275 4.552749 20 C 7.443160 4.124157 2.363614 4.154448 4.703517 21 C 6.040745 3.852525 6.157232 4.231516 1.348350 22 C 1.725421 6.026391 10.193875 5.194643 5.923440 23 C 7.528241 3.603187 1.347453 5.014513 5.039117 24 C 4.000363 7.645597 11.182514 5.224096 6.603760 25 C 7.163257 5.423265 6.704754 4.054563 2.099989 26 C 4.729097 8.739268 12.489298 6.597839 7.739339 27 C 4.998041 8.070471 11.126619 4.928781 6.659635 28 C 6.106560 10.013488 13.596017 7.515094 8.744674 29 C 6.318788 9.433648 12.350856 6.095781 7.801744 30 C 6.798241 10.333825 13.540940 7.306317 8.779780 31 C 8.226542 11.725281 14.803635 8.529969 10.010760 32 H 2.780860 2.353683 6.086641 3.314587 4.138792 33 H 3.351897 3.896312 7.469964 2.606864 2.077617 34 H 3.478419 2.310731 6.369328 3.366453 2.063602 35 H 4.396069 4.981469 6.980439 2.540935 5.224345 36 H 4.792160 3.946026 5.489964 3.113944 5.218881 37 H 3.806424 4.633748 7.103606 3.859606 5.974481 38 H 5.276013 4.629982 6.438365 0.978157 2.462050 39 H 6.520609 4.506284 4.508743 2.339893 3.893333 40 H 6.955282 2.578506 2.616222 5.859020 5.251837 41 H 8.399982 5.207719 2.603164 4.774819 5.498990 42 H 5.943787 3.474263 6.167613 4.903224 2.136897 43 H 2.457794 6.838940 11.153093 6.242421 6.757202 44 H 8.098452 6.428133 7.214914 4.653272 3.141504 45 H 4.459626 8.716007 12.724783 7.100423 7.999751 46 H 4.926662 7.452101 10.206547 3.994587 5.999517 47 H 6.805867 10.871041 14.588054 8.555681 9.653785 48 H 7.141062 9.908682 12.471229 6.240736 8.094081 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642106 12.615612 0.000000 10 C 3.241513 3.009685 4.532245 10.400027 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570175 2.446447 3.625768 10.411313 1.555438 13 C 4.693644 3.474149 4.460146 11.857889 1.542539 14 C 3.050988 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538379 4.359462 4.739075 12.953578 2.585484 17 C 5.533392 3.769000 4.793832 12.268251 2.560016 18 C 1.384441 6.012510 7.770597 6.883894 4.468699 19 C 6.874408 5.290700 5.302372 14.259844 3.879737 20 C 6.870972 4.801309 5.348185 13.629998 3.857804 21 C 6.051684 2.209456 1.326262 12.223750 3.629638 22 C 2.320325 6.532466 7.996595 7.796693 4.857184 23 C 7.427014 5.450261 5.564820 14.544825 4.347099 24 C 2.462242 6.700520 8.589653 5.409710 5.570157 25 C 6.402053 1.327313 1.358541 11.662771 4.163410 26 C 3.756075 7.885388 9.661437 4.843462 6.865995 27 C 2.839149 6.478309 8.550115 4.846444 5.619277 28 C 4.892882 8.727895 10.568924 3.518430 7.961461 29 C 4.227275 7.475745 9.559848 3.520946 6.910808 30 C 5.089623 8.551511 10.529227 2.596307 7.988906 31 C 6.487794 9.674360 11.654760 1.164033 9.306506 32 H 3.334805 5.009851 6.144706 10.967222 2.150547 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051310 3.318354 3.932518 11.096046 2.198731 35 H 2.827600 5.330974 7.220698 9.365195 2.846584 36 H 4.087760 5.565719 7.049373 11.111076 2.785711 37 H 3.283496 6.432212 8.038002 10.195576 3.518495 38 H 3.791740 1.953776 4.091987 9.705718 1.947463 39 H 5.313813 3.614356 5.023483 11.576227 2.721007 40 H 7.600920 6.122095 5.853172 15.093024 4.741139 41 H 7.618094 5.378661 5.937737 14.050906 4.728057 42 H 6.403148 3.239100 2.152896 12.836419 4.033929 43 H 3.363211 7.399806 8.747854 7.766864 5.879749 44 H 7.109311 2.106054 2.153128 11.815266 5.000957 45 H 4.119026 8.312150 9.931770 5.643786 7.164707 46 H 2.457039 5.730363 7.888660 5.664870 4.831839 47 H 5.859345 9.680023 11.443544 3.498817 8.942899 48 H 4.855042 7.596732 9.742315 3.503369 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853122 4.508260 17 C 3.587689 3.661123 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457549 4.424167 2.458007 4.874756 5.847803 20 C 4.763359 4.828571 2.447247 4.711096 6.200492 21 C 4.941913 2.548095 3.665137 6.171529 5.466205 22 C 3.934279 4.628203 6.237233 4.770224 2.452578 23 C 5.091763 5.111420 2.804633 5.212385 6.554953 24 C 4.958615 5.569065 7.078227 5.360964 3.596194 25 C 5.686906 3.496409 4.291723 6.627778 6.184758 26 C 6.194850 6.717978 8.379654 6.637366 4.749028 27 C 5.235703 5.800037 7.084964 5.411810 4.131518 28 C 7.387082 7.837565 9.481632 7.716439 5.997690 29 C 6.600337 7.063824 8.354730 6.686953 5.520033 30 C 7.569651 7.996581 9.478822 7.745894 6.328445 31 C 8.946677 9.316509 10.778628 9.055798 7.742063 32 H 1.093561 2.836906 2.640378 2.156713 2.111292 33 H 2.804311 1.091917 3.479684 4.160420 2.587850 34 H 2.782075 1.089290 2.839061 4.260864 3.141264 35 H 2.173296 4.203744 3.569620 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453359 37 H 2.171391 4.724919 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761002 3.798053 3.772359 39 H 3.776797 3.894177 2.133264 3.661262 4.979683 40 H 5.166477 5.106209 3.433352 5.650708 6.483483 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131157 2.887205 3.962616 6.447266 5.649763 43 H 4.968757 5.514318 7.241448 5.806997 3.512379 44 H 6.537305 4.480266 5.094935 7.347585 7.024063 45 H 6.384083 6.907993 8.652048 6.940959 4.881737 46 H 4.579954 5.191916 6.236092 4.654923 3.720348 47 H 8.327713 8.744630 10.467189 8.689947 6.895535 48 H 7.060016 7.484253 8.597878 7.016989 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867351 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805976 4.352057 6.840911 4.573878 5.043309 22 C 6.693532 7.347578 1.374771 8.044530 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943456 7.846102 1.474391 9.299762 9.217411 25 C 4.956729 4.416605 7.272370 5.641812 5.158818 26 C 9.162229 9.209597 2.517896 10.531442 10.576822 27 C 8.138292 7.622341 2.489575 9.448131 8.999684 28 C 10.356836 10.203578 3.790191 11.719911 11.585255 29 C 9.459651 8.791309 3.771811 10.753236 10.159583 30 C 10.498891 10.024462 4.287608 11.829375 11.404240 31 C 11.845391 11.243208 5.719866 13.162127 12.614273 32 H 2.750443 3.860003 4.323019 3.979194 4.826953 33 H 4.150028 4.513186 3.632497 5.486139 5.771246 34 H 2.901656 4.138220 4.797320 4.180595 5.133445 35 H 4.585684 3.871386 4.122718 5.609730 5.026195 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567157 4.653688 4.315410 5.530942 5.601408 38 H 4.050254 2.937781 4.959912 5.113313 4.262211 39 H 3.355468 1.083154 6.668371 3.873819 2.151029 40 H 2.155724 3.873639 8.677659 1.082972 3.415620 41 H 3.845198 2.168397 8.976602 3.404551 1.083821 42 H 3.727557 4.830876 7.113647 4.420544 5.399417 43 H 7.614374 8.389059 2.218597 8.953265 9.637652 44 H 5.848155 4.977513 7.979133 6.432630 5.630224 45 H 9.289909 9.603795 2.749820 10.659581 10.943630 46 H 7.373682 6.661007 2.676362 8.640305 8.028268 47 H 11.289513 11.234497 4.665268 12.660545 12.614374 48 H 9.794303 8.868626 4.638838 11.034994 10.205872 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118688 8.891067 0.000000 24 C 7.808631 2.546142 9.845981 0.000000 25 C 2.096542 7.723277 5.706261 7.934604 0.000000 26 C 8.868930 3.039611 11.152166 1.406588 9.066597 27 C 7.936401 3.785970 9.804165 1.406209 7.702150 28 C 9.889257 4.425659 12.257748 2.431607 9.869675 29 C 9.059443 4.970881 11.040472 2.431449 8.628003 30 C 9.982937 5.237013 12.215367 2.813405 9.676531 31 C 11.200032 6.645678 13.488115 4.245679 10.739929 32 H 4.987359 4.229479 4.849486 5.704779 6.083199 33 H 3.211532 3.872674 6.152170 4.639153 3.882418 34 H 2.657686 4.647863 5.123999 6.047188 4.151560 35 H 6.444107 4.884758 5.766840 4.929722 6.572525 36 H 6.206069 5.795437 4.357344 6.425138 6.646288 37 H 7.052040 4.632482 5.965934 5.385463 7.644050 38 H 3.708978 5.719577 5.165673 5.633059 3.180315 39 H 4.731570 7.338944 3.378339 7.478486 4.354886 40 H 5.081566 8.537170 2.164755 10.008287 6.384895 41 H 5.827954 9.486180 2.145993 9.897093 5.629583 42 H 1.080824 6.995118 5.199197 8.199055 3.155422 43 H 7.676021 1.079824 9.863071 2.953293 8.538006 44 H 3.141001 8.543569 6.308624 8.499095 1.081058 45 H 9.047013 2.742928 11.397148 2.166785 9.472312 46 H 7.318660 4.048891 8.898920 2.148982 6.977313 47 H 10.750887 5.085911 13.248465 3.414307 10.791224 48 H 9.363654 5.911743 11.191067 3.414182 8.700698 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737471 4.919894 6.828983 6.155782 7.016890 34 H 7.088887 6.485701 8.300293 7.790050 8.618191 35 H 6.265262 4.727616 7.209801 5.916501 7.067705 36 H 7.719044 6.400123 8.782344 7.643952 8.757383 37 H 6.542009 5.591785 7.647017 6.848320 7.788461 38 H 6.968476 5.261072 7.813470 6.331164 7.543001 39 H 8.871360 7.075448 9.757747 8.151942 9.444703 40 H 11.180762 10.266054 12.418315 11.598638 12.618271 41 H 11.281327 9.550877 12.218181 10.634116 11.930871 42 H 9.191315 8.490139 10.293126 9.670321 10.518880 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628219 8.115815 10.317746 8.917018 9.997306 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268787 0.000000 34 H 9.977617 2.631079 1.779306 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558132 1.775899 37 H 9.103284 2.482567 4.865170 4.903083 1.774249 38 H 8.706547 4.050764 2.605250 3.473452 3.495092 39 H 10.594605 4.317733 4.553257 4.597393 3.562714 40 H 13.977863 4.505870 6.160839 4.659642 6.480030 41 H 13.078819 5.804862 6.626886 6.134031 5.586649 42 H 11.782948 4.949546 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723453 5.438742 5.937393 44 H 10.961283 7.016732 4.777739 5.204025 7.174052 45 H 4.590679 6.867133 5.949261 7.117146 6.727730 46 H 4.607560 5.584863 4.428574 5.976711 3.873379 47 H 2.679847 8.980371 7.719601 9.141920 8.228038 48 H 2.681615 8.062942 6.639329 8.306952 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832113 0.000000 39 H 3.170386 4.718241 2.451169 0.000000 40 H 4.986713 6.178168 6.089539 4.956700 0.000000 41 H 4.538084 6.305107 4.812199 2.502809 4.302947 42 H 6.468262 7.227330 4.536298 5.386981 4.711033 43 H 6.827230 5.587351 6.720138 8.402107 9.377425 44 H 7.336357 8.394762 3.707971 4.753277 7.210400 45 H 8.027500 6.749913 7.501772 9.376931 11.219766 46 H 5.571656 4.982017 4.346198 6.057587 9.511335 47 H 9.767176 8.559475 8.845151 10.815269 13.320758 48 H 7.890384 7.263323 6.407451 8.122884 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670425 0.000000 44 H 5.916980 4.170808 9.359739 0.000000 45 H 11.718428 9.246699 2.269493 10.116242 0.000000 46 H 8.533401 7.936986 4.799433 7.367442 4.300682 47 H 13.268785 11.107464 4.719934 11.245528 2.456075 48 H 10.577477 10.065064 6.354229 8.869292 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061901976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001085 -0.000000880 2 9 0.000000302 -0.000001042 -0.000000529 3 9 -0.000000091 -0.000000029 -0.000000134 4 8 0.000000039 0.000000638 0.000000093 5 7 -0.000000412 -0.000000163 0.000000973 6 7 0.000000154 -0.000000028 -0.000000491 7 7 -0.000000005 -0.000000055 0.000001060 8 7 -0.000000432 -0.000000750 0.000002170 9 7 -0.000000185 0.000001511 0.000000071 10 6 -0.000000050 -0.000000127 0.000000004 11 6 0.000000134 -0.000000171 -0.000000623 12 6 -0.000000037 -0.000000678 0.000000447 13 6 -0.000000083 -0.000000048 0.000000095 14 6 0.000000139 0.000000294 -0.000001100 15 6 0.000000145 -0.000000316 -0.000000487 16 6 0.000000229 -0.000000619 0.000000175 17 6 -0.000000087 0.000000498 0.000000024 18 6 0.000000152 -0.000000175 -0.000000536 19 6 0.000000113 -0.000000574 -0.000000186 20 6 -0.000000094 0.000000520 0.000000024 21 6 -0.000000247 -0.000000840 0.000001518 22 6 0.000000259 -0.000000897 -0.000000702 23 6 0.000000095 0.000000016 -0.000000073 24 6 0.000000096 0.000000121 -0.000000391 25 6 -0.000000241 -0.000000402 0.000002072 26 6 0.000000081 -0.000000117 -0.000000485 27 6 -0.000000036 0.000000711 -0.000000223 28 6 -0.000000002 0.000000221 -0.000000304 29 6 -0.000000115 0.000001078 -0.000000104 30 6 -0.000000082 0.000000860 -0.000000211 31 6 -0.000000099 0.000001222 -0.000000055 32 1 0.000000158 -0.000000599 -0.000000766 33 1 -0.000000055 -0.000000546 0.000000508 34 1 -0.000000030 -0.000001073 0.000000373 35 1 0.000000085 0.000000759 -0.000000894 36 1 0.000000159 0.000000451 -0.000001101 37 1 0.000000259 0.000000249 -0.000001517 38 1 -0.000000117 0.000000624 0.000000624 39 1 -0.000000180 0.000000855 0.000000212 40 1 0.000000180 -0.000000987 -0.000000288 41 1 -0.000000137 0.000000938 0.000000146 42 1 -0.000000099 -0.000001293 0.000001231 43 1 0.000000292 -0.000001186 -0.000000776 44 1 -0.000000471 0.000000274 0.000002217 45 1 0.000000202 -0.000000549 -0.000000676 46 1 -0.000000063 0.000000902 -0.000000160 47 1 0.000000102 0.000000067 -0.000000413 48 1 -0.000000195 0.000001538 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002217 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000584 RMS 0.000000087 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -5.46D-12 DEPred=-1.26D-11 R= 4.32D-01 Trust test= 4.32D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.45456597D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.459932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798325 2.573588 2 9 0 -3.572318 -1.095912 1.759668 3 9 0 -7.055163 -1.116407 -1.391820 4 8 0 -0.881665 0.251773 -1.296568 5 7 0 -2.100867 2.061814 0.695100 6 7 0 1.546231 -1.029830 0.246293 7 7 0 -1.783331 2.763936 -0.428287 8 7 0 -3.431132 3.812773 0.715487 9 7 0 8.647349 1.037866 -1.643438 10 6 0 -1.568006 -0.225716 -0.156633 11 6 0 -0.895567 -1.586820 0.253534 12 6 0 -1.421190 0.808183 0.996138 13 6 0 -3.056807 -0.467984 -0.479439 14 6 0 -0.814544 -2.554455 -0.941479 15 6 0 0.474558 -1.415533 0.869722 16 6 0 -3.985487 -0.887742 0.477581 17 6 0 -3.549157 -0.280405 -1.777047 18 6 0 2.658456 -1.001099 1.070191 19 6 0 -5.327558 -1.112584 0.206109 20 6 0 -4.888653 -0.493077 -2.102006 21 6 0 -3.084932 2.704281 1.356083 22 6 0 2.416298 -1.385632 2.367684 23 6 0 -5.756780 -0.905725 -1.099513 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611864 3.799153 -0.368141 26 6 0 5.139247 -0.613987 1.258928 27 6 0 4.010818 -0.107313 -0.819320 28 6 0 6.345898 -0.201141 0.711883 29 6 0 5.213358 0.307405 -1.376614 30 6 0 6.392710 0.264625 -0.614113 31 6 0 7.636232 0.691115 -1.182593 32 1 0 -1.540982 -2.026097 1.019269 33 1 0 -0.359507 1.019337 1.139399 34 1 0 -1.841207 0.425654 1.925551 35 1 0 -0.158876 -2.148433 -1.712449 36 1 0 -1.805012 -2.721172 -1.371831 37 1 0 -0.415314 -3.518356 -0.614490 38 1 0 -1.052803 1.212445 -1.364472 39 1 0 -2.850148 0.033523 -2.542592 40 1 0 -6.007871 -1.435814 0.984264 41 1 0 -5.258287 -0.344624 -3.109974 42 1 0 -3.504669 2.338141 2.282335 43 1 0 3.104591 -1.445434 3.197561 44 1 0 -2.617181 4.566072 -1.130044 45 1 0 5.127238 -0.977061 2.280998 46 1 0 3.098154 -0.075213 -1.402120 47 1 0 7.255157 -0.238575 1.301766 48 1 0 5.246854 0.665940 -2.399679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457571 0.000000 3 F 8.784486 4.697074 0.000000 4 O 4.674965 4.289108 6.324008 0.000000 5 N 5.155357 3.642761 6.245109 2.954563 0.000000 6 N 2.575860 5.337998 8.756421 3.149223 4.802188 7 N 6.021777 4.783937 6.616471 2.806756 1.362279 8 N 7.242198 5.020501 6.470793 4.819633 2.199063 9 N 9.388164 12.862908 15.851596 9.567673 11.047234 10 C 3.913737 2.906324 5.694551 1.413687 2.498437 11 C 2.854354 3.110374 6.392895 2.404877 3.867849 12 C 3.743289 2.972526 6.414674 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948430 14 C 3.922588 4.126604 6.419978 2.829400 5.063887 15 C 1.768499 4.155884 7.867703 3.051567 4.330733 16 C 5.261361 1.363008 3.601370 3.752307 3.506991 17 C 6.304470 3.629592 3.624829 2.762170 3.700682 18 C 2.554217 6.269523 10.021437 4.438884 5.672149 19 C 6.561739 2.344075 2.353298 4.887277 4.552741 20 C 7.443155 4.124157 2.363614 4.154454 4.703512 21 C 6.040742 3.852519 6.157222 4.231518 1.348350 22 C 1.725421 6.026371 10.193867 5.194650 5.923444 23 C 7.528229 3.603187 1.347453 5.014517 5.039109 24 C 4.000363 7.645582 11.182518 5.224106 6.603767 25 C 7.163260 5.423256 6.704742 4.054562 2.099988 26 C 4.729097 8.739243 12.489297 6.597839 7.739319 27 C 4.998042 8.070469 11.126634 4.928803 6.659675 28 C 6.106560 10.013466 13.596019 7.515097 8.744660 29 C 6.318789 9.433645 12.350874 6.095802 7.801784 30 C 6.798241 10.333813 13.540951 7.306328 8.779793 31 C 8.226543 11.725270 14.803649 8.529981 10.010776 32 H 2.780858 2.353670 6.086632 3.314588 4.138789 33 H 3.351903 3.896302 7.469959 2.606864 2.077617 34 H 3.478415 2.310720 6.369320 3.366454 2.063602 35 H 4.396068 4.981465 6.980449 2.540939 5.224347 36 H 4.792159 3.946026 5.489968 3.113942 5.218878 37 H 3.806423 4.633739 7.103604 3.859609 5.974480 38 H 5.276018 4.629980 6.438372 0.978157 2.462052 39 H 6.520614 4.506284 4.508743 2.339901 3.893332 40 H 6.955262 2.578507 2.616222 5.859021 5.251828 41 H 8.399979 5.207719 2.603164 4.774825 5.498986 42 H 5.943781 3.474259 6.167603 4.903226 2.136897 43 H 2.457793 6.838919 11.153084 6.242431 6.757210 44 H 8.098457 6.428124 7.214900 4.653270 3.141503 45 H 4.459626 8.715973 12.724775 7.100417 7.999708 46 H 4.926664 7.452109 10.206568 3.994623 5.999586 47 H 6.805867 10.871013 14.588052 8.555680 9.653756 48 H 7.141063 9.908687 12.471254 6.240763 8.094141 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642133 12.615638 0.000000 10 C 3.241516 3.009682 4.532243 10.400034 0.000000 11 C 2.504530 4.492447 5.983150 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411321 1.555437 13 C 4.693647 3.474142 4.460139 11.857898 1.542538 14 C 3.050990 5.430211 7.080512 10.145192 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538374 4.359454 4.739066 12.953580 2.585482 17 C 5.533401 3.768993 4.793825 12.268270 2.560017 18 C 1.384441 6.012520 7.770602 6.883894 4.468702 19 C 6.874405 5.290691 5.302361 14.259849 3.879736 20 C 6.870979 4.801302 5.348175 13.630020 3.857805 21 C 6.051685 2.209457 1.326262 12.223767 3.629637 22 C 2.320325 6.532476 7.996599 7.796694 4.857186 23 C 7.427016 5.450253 5.564807 14.544839 4.347098 24 C 2.462242 6.700534 8.589662 5.409710 5.570161 25 C 6.402060 1.327313 1.358541 11.662803 4.163406 26 C 3.756077 7.885375 9.661414 4.843463 6.865990 27 C 2.839147 6.478359 8.550165 4.846444 5.619293 28 C 4.892883 8.727888 10.568909 3.518430 7.961458 29 C 4.227274 7.475795 9.559900 3.520947 6.910822 30 C 5.089623 8.551533 10.529247 2.596307 7.988912 31 C 6.487794 9.674385 11.654784 1.164033 9.306512 32 H 3.334805 5.009847 6.144701 10.967222 2.150546 33 H 2.937441 2.743819 4.173472 9.426981 2.165717 34 H 4.051306 3.318353 3.932517 11.096049 2.198730 35 H 2.827603 5.330976 7.220700 9.365194 2.846586 36 H 4.087762 5.565713 7.049368 11.111075 2.785709 37 H 3.283500 6.432210 8.037999 10.195575 3.518495 38 H 3.791747 1.953775 4.091989 9.705733 1.947464 39 H 5.313827 3.614352 5.023479 11.576253 2.721009 40 H 7.600913 6.122086 5.853160 15.093024 4.741137 41 H 7.618105 5.378654 5.937727 14.050934 4.728059 42 H 6.403146 3.239101 2.152896 12.836430 4.033930 43 H 3.363211 7.399821 8.747862 7.766867 5.879753 44 H 7.109319 2.106054 2.153127 11.815306 5.000953 45 H 4.119030 8.312114 9.931718 5.643785 7.164695 46 H 2.457035 5.730446 7.888742 5.664870 4.831866 47 H 5.859346 9.680001 11.443509 3.498818 8.942891 48 H 4.855040 7.596806 9.742394 3.503369 7.229704 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175927 3.117800 1.398045 3.853121 4.508252 17 C 3.587690 3.661123 1.400493 3.653434 4.948149 18 C 3.693383 4.463463 5.945569 4.303656 2.231895 19 C 4.457544 4.424161 2.458007 4.874756 5.847795 20 C 4.763358 4.828568 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091760 5.111415 2.804633 5.212388 6.554949 24 C 4.958616 5.569066 7.078230 5.360966 3.596195 25 C 5.686903 3.496407 4.291715 6.627776 6.184760 26 C 6.194853 6.717959 8.379650 6.637381 4.749030 27 C 5.235702 5.800064 7.084979 5.411797 4.131518 28 C 7.387084 7.837551 9.481630 7.716452 5.997691 29 C 6.600336 7.063849 8.354745 6.686941 5.520033 30 C 7.569652 7.996587 9.478829 7.745894 6.328445 31 C 8.946678 9.316516 10.778637 9.055797 7.742063 32 H 1.093561 2.836905 2.640372 2.156712 2.111292 33 H 2.804313 1.091917 3.479682 4.160421 2.587853 34 H 2.782072 1.089290 2.839058 4.260862 3.141260 35 H 2.173296 4.203744 3.569626 1.090481 2.757896 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761006 3.798055 3.772363 39 H 3.776800 3.894179 2.133264 3.661267 4.979691 40 H 5.166471 5.106202 3.433351 5.650707 6.483472 41 H 5.647085 5.736936 3.432412 5.415956 7.060477 42 H 5.131155 2.887205 3.962614 6.447266 5.649760 43 H 4.968757 5.514322 7.241447 5.806995 3.512378 44 H 6.537302 4.480264 5.094926 7.347581 7.024066 45 H 6.384089 6.907957 8.652037 6.940986 4.881740 46 H 4.579951 5.191965 6.236116 4.654893 3.720346 47 H 8.327716 8.744605 10.467183 8.689967 6.895536 48 H 7.060014 7.484291 8.597900 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867359 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202425 2.429778 0.000000 21 C 3.805969 4.352053 6.840912 4.573869 5.043302 22 C 6.693521 7.347582 1.374771 8.044518 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846114 1.474391 9.299759 9.217422 25 C 4.956720 4.416597 7.272379 5.641801 5.158808 26 C 9.162216 9.209603 2.517896 10.531431 10.576828 27 C 8.138299 7.622363 2.489576 9.448140 8.999705 28 C 10.356826 10.203586 3.790191 11.719903 11.585265 29 C 9.459659 8.791332 3.771811 10.753245 10.159606 30 C 10.498891 10.024479 4.287608 11.829376 11.404257 31 C 11.845392 11.243227 5.719867 13.162130 12.614293 32 H 2.750433 3.859999 4.323019 3.979183 4.826946 33 H 4.150022 4.513187 3.632499 5.486133 5.771245 34 H 2.901648 4.138217 4.797316 4.180586 5.133440 35 H 4.585687 3.871396 4.122720 5.609735 5.026207 36 H 3.396506 3.027141 5.370724 4.181600 3.873810 37 H 4.567152 4.653690 4.315414 5.530937 5.601408 38 H 4.050256 2.937788 4.959920 5.113317 4.262219 39 H 3.355468 1.083154 6.668385 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168398 8.976612 3.404551 1.083821 42 H 3.727552 4.830874 7.113643 4.420536 5.399412 43 H 7.614362 8.389063 2.218597 8.953251 9.637652 44 H 5.848146 4.977503 7.979146 6.432618 5.630212 45 H 9.289889 9.603795 2.749821 10.659563 10.943630 46 H 7.373699 6.661037 2.676362 8.640321 8.028296 47 H 11.289498 11.234502 4.665269 12.660532 12.614380 48 H 9.794318 8.868655 4.638838 11.035011 10.205902 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118679 8.891061 0.000000 24 C 7.808635 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706249 7.934618 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066581 27 C 7.936442 3.785972 9.804180 1.406209 7.702205 28 C 9.889238 4.425659 12.257749 2.431607 9.869666 29 C 9.059484 4.970883 11.040489 2.431449 8.628060 30 C 9.982950 5.237014 12.215377 2.813406 9.676556 31 C 11.200047 6.645679 13.488127 4.245679 10.739958 32 H 4.987354 4.229477 4.849477 5.704778 6.083193 33 H 3.211531 3.872680 6.152166 4.639155 3.882418 34 H 2.657685 4.647858 5.123991 6.047184 4.151558 35 H 6.444109 4.884759 5.766849 4.929725 6.572526 36 H 6.206066 5.795437 4.357347 6.425141 6.646280 37 H 7.052037 4.632483 5.965932 5.385467 7.644047 38 H 3.708981 5.719585 5.165679 5.633068 3.180315 39 H 4.731569 7.338955 3.378339 7.478504 4.354881 40 H 5.081556 8.537153 2.164755 10.008279 6.384884 41 H 5.827948 9.486184 2.145993 9.897109 5.629573 42 H 1.080824 6.995113 5.199188 8.199054 3.155421 43 H 7.676025 1.079824 9.863063 2.953294 8.538020 44 H 3.141000 8.543581 6.308611 8.499113 1.081058 45 H 9.046959 2.742925 11.397139 2.166785 9.472268 46 H 7.318731 4.048894 8.898942 2.148982 6.977401 47 H 10.750851 5.085910 13.248462 3.414307 10.791198 48 H 9.363719 5.911746 11.191091 3.414182 8.700782 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919925 6.828967 6.155809 7.016895 34 H 7.088864 6.485721 8.300275 7.790068 8.618191 35 H 6.265278 4.727600 7.209814 5.916487 7.067706 36 H 7.719058 6.400110 8.782356 7.643940 8.757384 37 H 6.542034 5.591763 7.647037 6.848301 7.788462 38 H 6.968470 5.261104 7.813467 6.331194 7.543014 39 H 8.871373 7.075476 9.757764 8.151972 9.444726 40 H 11.180746 10.266058 12.418302 11.598643 12.618268 41 H 11.281338 9.550902 12.218196 10.634145 11.930894 42 H 9.191284 8.490174 10.293102 9.670355 10.518886 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628207 8.115876 10.317742 8.917083 9.997337 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268789 0.000000 34 H 9.977619 2.631076 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763529 0.000000 36 H 10.040747 2.504037 4.731508 4.558130 1.775899 37 H 9.103284 2.482566 4.865172 4.903080 1.774250 38 H 8.706561 4.050764 2.605248 3.473452 3.495097 39 H 10.594630 4.317731 4.553261 4.597394 3.562726 40 H 13.977862 4.505858 6.160832 4.659632 6.480033 41 H 13.078845 5.804857 6.626886 6.134027 5.586663 42 H 11.782957 4.949542 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723462 5.438740 5.937392 44 H 10.961319 7.016726 4.777739 5.204023 7.174053 45 H 4.590678 6.867138 5.949220 7.117105 6.727758 46 H 4.607560 5.584859 4.428631 5.976751 3.873343 47 H 2.679847 8.980373 7.719573 9.141890 8.228058 48 H 2.681615 8.062939 6.639370 8.306983 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832116 0.000000 39 H 3.170384 4.718245 2.451178 0.000000 40 H 4.986717 6.178162 6.089542 4.956700 0.000000 41 H 4.538087 6.305109 4.812208 2.502809 4.302947 42 H 6.468261 7.227327 4.536301 5.386982 4.711024 43 H 6.827229 5.587349 6.720148 8.402118 9.377405 44 H 7.336348 8.394759 3.707971 4.753269 7.210389 45 H 8.027526 6.749956 7.501753 9.376939 11.219742 46 H 5.571629 4.981972 4.346254 6.057623 9.511348 47 H 9.767194 8.559506 8.845139 10.815282 13.320739 48 H 7.890362 7.263290 6.407496 8.122919 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532546 7.670423 0.000000 44 H 5.916968 4.170808 9.359756 0.000000 45 H 11.718434 9.246641 2.269485 10.116202 0.000000 46 H 8.533432 7.937049 4.799438 7.367537 4.300682 47 H 13.268798 11.107422 4.719931 11.245505 2.456074 48 H 10.577512 10.065120 6.354234 8.869388 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063228242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3508 3077. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000001116 -0.000000736 2 9 0.000000040 -0.000001199 0.000000014 3 9 0.000000137 0.000000021 -0.000000066 4 8 -0.000000254 0.000000346 0.000000320 5 7 0.000000112 -0.000000862 0.000001210 6 7 0.000000030 0.000000076 -0.000000512 7 7 -0.000000569 0.000000129 0.000001729 8 7 -0.000000180 -0.000000511 0.000001702 9 7 -0.000000184 0.000001514 0.000000067 10 6 0.000000058 -0.000000014 0.000000048 11 6 0.000000165 -0.000000231 -0.000000641 12 6 -0.000000022 -0.000000472 0.000000513 13 6 0.000000112 -0.000000066 -0.000000145 14 6 0.000000209 0.000000412 -0.000001038 15 6 0.000000181 -0.000000393 -0.000000764 16 6 -0.000000043 -0.000000527 -0.000000507 17 6 -0.000000057 0.000000467 0.000000185 18 6 0.000000121 -0.000000335 -0.000000555 19 6 0.000000088 -0.000000570 -0.000000186 20 6 -0.000000046 0.000000500 0.000000120 21 6 -0.000000110 -0.000000953 0.000001317 22 6 0.000000213 -0.000000808 -0.000000709 23 6 -0.000000063 -0.000000057 -0.000000074 24 6 0.000000044 0.000000121 -0.000000445 25 6 -0.000000502 0.000000289 0.000001692 26 6 0.000000142 -0.000000108 -0.000000509 27 6 -0.000000045 0.000000743 -0.000000200 28 6 0.000000092 0.000000264 -0.000000444 29 6 -0.000000093 0.000001092 -0.000000064 30 6 -0.000000041 0.000000833 -0.000000122 31 6 -0.000000167 0.000001204 -0.000000013 32 1 0.000000302 -0.000000604 -0.000000827 33 1 -0.000000025 -0.000000552 0.000000537 34 1 0.000000143 -0.000000997 0.000000280 35 1 0.000000107 0.000000753 -0.000000947 36 1 0.000000172 0.000000461 -0.000001086 37 1 0.000000292 0.000000226 -0.000001536 38 1 -0.000000266 0.000000406 0.000000672 39 1 -0.000000097 0.000000932 0.000000195 40 1 0.000000160 -0.000000982 -0.000000309 41 1 -0.000000136 0.000000927 0.000000168 42 1 -0.000000099 -0.000001403 0.000001326 43 1 0.000000276 -0.000001151 -0.000000762 44 1 -0.000000476 0.000000278 0.000002262 45 1 0.000000189 -0.000000603 -0.000000646 46 1 -0.000000084 0.000000912 -0.000000138 47 1 0.000000058 0.000000046 -0.000000459 48 1 -0.000000186 0.000001562 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000650 RMS 0.000000096 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.05D-11 DEPred=-1.46D-11 R= 7.16D-01 Trust test= 7.16D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.03343954D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 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-0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.686427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798313 2.573604 2 9 0 -3.572338 -1.095906 1.759671 3 9 0 -7.055158 -1.116411 -1.391844 4 8 0 -0.881663 0.251759 -1.296559 5 7 0 -2.100862 2.061815 0.695096 6 7 0 1.546229 -1.029834 0.246301 7 7 0 -1.783318 2.763933 -0.428291 8 7 0 -3.431119 3.812781 0.715469 9 7 0 8.647335 1.037882 -1.643450 10 6 0 -1.568007 -0.225723 -0.156624 11 6 0 -0.895569 -1.586825 0.253551 12 6 0 -1.421192 0.808183 0.996142 13 6 0 -3.056806 -0.467990 -0.479436 14 6 0 -0.814545 -2.554465 -0.941458 15 6 0 0.474557 -1.415534 0.869735 16 6 0 -3.985495 -0.887742 0.477579 17 6 0 -3.549147 -0.280416 -1.777048 18 6 0 2.658455 -1.001097 1.070196 19 6 0 -5.327565 -1.112582 0.206098 20 6 0 -4.888641 -0.493088 -2.102016 21 6 0 -3.084928 2.704290 1.356071 22 6 0 2.416300 -1.385619 2.367692 23 6 0 -5.756776 -0.905730 -1.099527 24 6 0 3.951662 -0.572754 0.506308 25 6 0 -2.611847 3.799155 -0.368155 26 6 0 5.139256 -0.614038 1.258906 27 6 0 4.010801 -0.107260 -0.819302 28 6 0 6.345905 -0.201187 0.711858 29 6 0 5.213337 0.307463 -1.376599 30 6 0 6.392701 0.264633 -0.614120 31 6 0 7.636220 0.691128 -1.182602 32 1 0 -1.540983 -2.026098 1.019289 33 1 0 -0.359507 1.019334 1.139405 34 1 0 -1.841212 0.425661 1.925557 35 1 0 -0.158880 -2.148446 -1.712432 36 1 0 -1.805015 -2.721187 -1.371807 37 1 0 -0.415313 -3.518363 -0.614466 38 1 0 -1.052802 1.212431 -1.364469 39 1 0 -2.850132 0.033508 -2.542589 40 1 0 -6.007884 -1.435808 0.984250 41 1 0 -5.258268 -0.344639 -3.109988 42 1 0 -3.504671 2.338153 2.282322 43 1 0 3.104594 -1.445408 3.197570 44 1 0 -2.617156 4.566071 -1.130059 45 1 0 5.127258 -0.977159 2.280959 46 1 0 3.098127 -0.075123 -1.402086 47 1 0 7.255173 -0.238661 1.301723 48 1 0 5.246822 0.666039 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457595 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674960 4.289112 6.324002 0.000000 5 N 5.155356 3.642769 6.245117 2.954563 0.000000 6 N 2.575861 5.338013 8.756418 3.149215 4.802185 7 N 6.021772 4.783946 6.616480 2.806758 1.362279 8 N 7.242199 5.020509 6.470808 4.819633 2.199063 9 N 9.388163 12.862920 15.851579 9.567660 11.047216 10 C 3.913737 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110385 6.392898 2.404875 3.867850 12 C 3.743288 2.972535 6.414679 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948435 14 C 3.922589 4.126611 6.419976 2.829398 5.063888 15 C 1.768500 4.155901 7.867707 3.051561 4.330732 16 C 5.261376 1.363008 3.601369 3.752306 3.506999 17 C 6.304471 3.629593 3.624828 2.762164 3.700685 18 C 2.554217 6.269542 10.021437 4.438875 5.672145 19 C 6.561756 2.344075 2.353298 4.887274 4.552750 20 C 7.443160 4.124157 2.363614 4.154447 4.703518 21 C 6.040745 3.852525 6.157233 4.231516 1.348350 22 C 1.725421 6.026393 10.193875 5.194642 5.923439 23 C 7.528241 3.603187 1.347453 5.014512 5.039118 24 C 4.000363 7.645599 11.182514 5.224096 6.603760 25 C 7.163257 5.423266 6.704755 4.054564 2.099990 26 C 4.729097 8.739270 12.489299 6.597838 7.739340 27 C 4.998041 8.070472 11.126618 4.928780 6.659633 28 C 6.106560 10.013490 13.596017 7.515094 8.744674 29 C 6.318788 9.433649 12.350855 6.095780 7.801742 30 C 6.798241 10.333826 13.540939 7.306316 8.779779 31 C 8.226542 11.725283 14.803634 8.529969 10.010760 32 H 2.780860 2.353684 6.086642 3.314587 4.138792 33 H 3.351896 3.896313 7.469964 2.606864 2.077617 34 H 3.478419 2.310732 6.369329 3.366453 2.063602 35 H 4.396070 4.981469 6.980438 2.540934 5.224345 36 H 4.792160 3.946027 5.489964 3.113944 5.218881 37 H 3.806424 4.633750 7.103607 3.859606 5.974481 38 H 5.276013 4.629982 6.438364 0.978157 2.462050 39 H 6.520609 4.506284 4.508743 2.339892 3.893333 40 H 6.955284 2.578506 2.616222 5.859020 5.251837 41 H 8.399982 5.207719 2.603164 4.774818 5.498990 42 H 5.943788 3.474264 6.167614 4.903224 2.136897 43 H 2.457794 6.838942 11.153094 6.242421 6.757201 44 H 8.098452 6.428134 7.214915 4.653273 3.141504 45 H 4.459626 8.716009 12.724784 7.100423 7.999753 46 H 4.926662 7.452101 10.206545 3.994585 5.999513 47 H 6.805867 10.871044 14.588054 8.555682 9.653786 48 H 7.141062 9.908683 12.471227 6.240735 8.094078 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642104 12.615610 0.000000 10 C 3.241513 3.009686 4.532245 10.400027 0.000000 11 C 2.504529 4.492450 5.983153 10.077436 1.572582 12 C 3.570176 2.446447 3.625768 10.411313 1.555438 13 C 4.693644 3.474150 4.460146 11.857888 1.542539 14 C 3.050988 5.430214 7.080514 10.145193 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538379 4.359463 4.739075 12.953578 2.585485 17 C 5.533391 3.769000 4.793833 12.268249 2.560016 18 C 1.384441 6.012509 7.770596 6.883894 4.468699 19 C 6.874409 5.290700 5.302373 14.259844 3.879737 20 C 6.870971 4.801310 5.348186 13.629997 3.857804 21 C 6.051684 2.209456 1.326262 12.223749 3.629638 22 C 2.320325 6.532465 7.996594 7.796693 4.857183 23 C 7.427014 5.450262 5.564821 14.544824 4.347099 24 C 2.462242 6.700519 8.589652 5.409710 5.570157 25 C 6.402053 1.327313 1.358541 11.662769 4.163410 26 C 3.756075 7.885389 9.661438 4.843462 6.865995 27 C 2.839149 6.478306 8.550112 4.846444 5.619276 28 C 4.892882 8.727894 10.568924 3.518430 7.961461 29 C 4.227275 7.475742 9.559845 3.520946 6.910807 30 C 5.089623 8.551509 10.529226 2.596307 7.988906 31 C 6.487794 9.674358 11.654759 1.164033 9.306506 32 H 3.334805 5.009852 6.144707 10.967222 2.150547 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051311 3.318354 3.932518 11.096046 2.198731 35 H 2.827600 5.330974 7.220697 9.365195 2.846584 36 H 4.087760 5.565720 7.049374 11.111076 2.785711 37 H 3.283496 6.432212 8.038003 10.195576 3.518495 38 H 3.791740 1.953776 4.091987 9.705718 1.947463 39 H 5.313812 3.614356 5.023484 11.576225 2.721006 40 H 7.600921 6.122096 5.853173 15.093024 4.741140 41 H 7.618093 5.378661 5.937738 14.050904 4.728057 42 H 6.403148 3.239100 2.152896 12.836419 4.033929 43 H 3.363211 7.399805 8.747853 7.766864 5.879749 44 H 7.109310 2.106054 2.153128 11.815263 5.000958 45 H 4.119026 8.312152 9.931772 5.643786 7.164708 46 H 2.457039 5.730359 7.888656 5.664870 4.831838 47 H 5.859344 9.680023 11.443545 3.498817 8.942899 48 H 4.855042 7.596729 9.742311 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853122 4.508260 17 C 3.587689 3.661123 1.400493 3.653430 4.948145 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457549 4.424168 2.458007 4.874757 5.847804 20 C 4.763359 4.828571 2.447247 4.711096 6.200492 21 C 4.941913 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770224 2.452578 23 C 5.091763 5.111421 2.804633 5.212385 6.554953 24 C 4.958615 5.569065 7.078226 5.360964 3.596194 25 C 5.686906 3.496409 4.291724 6.627779 6.184758 26 C 6.194850 6.717978 8.379654 6.637365 4.749028 27 C 5.235703 5.800036 7.084963 5.411811 4.131518 28 C 7.387082 7.837566 9.481632 7.716438 5.997690 29 C 6.600337 7.063823 8.354730 6.686953 5.520034 30 C 7.569651 7.996581 9.478822 7.745893 6.328445 31 C 8.946677 9.316509 10.778628 9.055797 7.742063 32 H 1.093561 2.836906 2.640378 2.156713 2.111292 33 H 2.804311 1.091917 3.479684 4.160420 2.587850 34 H 2.782075 1.089290 2.839061 4.260865 3.141265 35 H 2.173296 4.203743 3.569620 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453359 37 H 2.171391 4.724919 4.037388 1.093349 2.723345 38 H 3.237057 2.423141 2.761002 3.798053 3.772359 39 H 3.776797 3.894176 2.133264 3.661262 4.979682 40 H 5.166478 5.106210 3.433352 5.650709 6.483484 41 H 5.647084 5.736938 3.432412 5.415950 7.060473 42 H 5.131158 2.887205 3.962616 6.447267 5.649764 43 H 4.968757 5.514317 7.241448 5.806997 3.512379 44 H 6.537306 4.480266 5.094936 7.347585 7.024063 45 H 6.384083 6.907995 8.652048 6.940958 4.881737 46 H 4.579954 5.191914 6.236091 4.654924 3.720348 47 H 8.327713 8.744631 10.467189 8.689946 6.895535 48 H 7.060017 7.484251 8.597877 7.016990 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867350 0.000000 19 C 1.387590 2.790723 8.033406 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805977 4.352057 6.840911 4.573879 5.043310 22 C 6.693533 7.347578 1.374771 8.044531 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943456 7.846101 1.474391 9.299762 9.217411 25 C 4.956730 4.416606 7.272369 5.641813 5.158819 26 C 9.162230 9.209596 2.517896 10.531443 10.576821 27 C 8.138292 7.622340 2.489575 9.448131 8.999682 28 C 10.356836 10.203577 3.790191 11.719911 11.585254 29 C 9.459651 8.791308 3.771811 10.753235 10.159581 30 C 10.498891 10.024461 4.287608 11.829375 11.404239 31 C 11.845391 11.243207 5.719866 13.162127 12.614272 32 H 2.750444 3.860003 4.323019 3.979195 4.826954 33 H 4.150029 4.513186 3.632496 5.486139 5.771246 34 H 2.901657 4.138220 4.797321 4.180596 5.133445 35 H 4.585685 3.871385 4.122718 5.609730 5.026194 36 H 3.396505 3.027140 5.370721 4.181597 3.873808 37 H 4.567158 4.653688 4.315410 5.530943 5.601408 38 H 4.050254 2.937780 4.959912 5.113312 4.262210 39 H 3.355468 1.083154 6.668370 3.873819 2.151029 40 H 2.155724 3.873639 8.677660 1.082972 3.415620 41 H 3.845198 2.168397 8.976601 3.404551 1.083821 42 H 3.727558 4.830876 7.113647 4.420545 5.399418 43 H 7.614375 8.389058 2.218597 8.953266 9.637652 44 H 5.848156 4.977514 7.979132 6.432631 5.630225 45 H 9.289910 9.603794 2.749820 10.659582 10.943630 46 H 7.373682 6.661005 2.676362 8.640304 8.028266 47 H 11.289514 11.234496 4.665268 12.660546 12.614373 48 H 9.794302 8.868624 4.638838 11.034993 10.205870 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118689 8.891067 0.000000 24 C 7.808630 2.546142 9.845981 0.000000 25 C 2.096543 7.723276 5.706262 7.934602 0.000000 26 C 8.868931 3.039611 11.152166 1.406588 9.066597 27 C 7.936399 3.785970 9.804164 1.406209 7.702147 28 C 9.889257 4.425659 12.257748 2.431607 9.869674 29 C 9.059441 4.970881 11.040471 2.431449 8.628000 30 C 9.982937 5.237013 12.215366 2.813405 9.676529 31 C 11.200031 6.645678 13.488114 4.245679 10.739927 32 H 4.987360 4.229479 4.849487 5.704779 6.083200 33 H 3.211532 3.872673 6.152170 4.639153 3.882418 34 H 2.657686 4.647863 5.124000 6.047188 4.151560 35 H 6.444106 4.884759 5.766840 4.929722 6.572524 36 H 6.206069 5.795437 4.357343 6.425138 6.646289 37 H 7.052040 4.632483 5.965934 5.385463 7.644050 38 H 3.708978 5.719577 5.165672 5.633059 3.180315 39 H 4.731570 7.338943 3.378339 7.478484 4.354887 40 H 5.081568 8.537172 2.164755 10.008288 6.384896 41 H 5.827955 9.486180 2.145993 9.897092 5.629584 42 H 1.080824 6.995118 5.199197 8.199055 3.155422 43 H 7.676021 1.079824 9.863072 2.953293 8.538005 44 H 3.141001 8.543568 6.308625 8.499093 1.081058 45 H 9.047015 2.742928 11.397148 2.166785 9.472313 46 H 7.318656 4.048891 8.898919 2.148982 6.977309 47 H 10.750889 5.085912 13.248465 3.414307 10.791225 48 H 9.363651 5.911743 11.191066 3.414182 8.700693 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737472 4.919892 6.828984 6.155781 7.016890 34 H 7.088888 6.485700 8.300294 7.790049 8.618191 35 H 6.265262 4.727616 7.209800 5.916501 7.067705 36 H 7.719043 6.400124 8.782343 7.643952 8.757383 37 H 6.542008 5.591785 7.647016 6.848320 7.788460 38 H 6.968477 5.261070 7.813470 6.331162 7.543001 39 H 8.871359 7.075446 9.757746 8.151940 9.444701 40 H 11.180763 10.266054 12.418316 11.598638 12.618272 41 H 11.281326 9.550875 12.218179 10.634114 11.930869 42 H 9.191316 8.490138 10.293127 9.670319 10.518880 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628219 8.115812 10.317745 8.917015 9.997303 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268787 0.000000 34 H 9.977617 2.631080 1.779306 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558132 1.775899 37 H 9.103284 2.482568 4.865170 4.903084 1.774249 38 H 8.706546 4.050764 2.605250 3.473451 3.495092 39 H 10.594603 4.317733 4.553257 4.597393 3.562713 40 H 13.977864 4.505871 6.160840 4.659643 6.480030 41 H 13.078817 5.804863 6.626886 6.134031 5.586648 42 H 11.782948 4.949547 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723452 5.438742 5.937393 44 H 10.961280 7.016733 4.777739 5.204025 7.174051 45 H 4.590679 6.867133 5.949262 7.117147 6.727729 46 H 4.607560 5.584863 4.428572 5.976710 3.873380 47 H 2.679847 8.980371 7.719602 9.141921 8.228037 48 H 2.681615 8.062942 6.639327 8.306950 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832112 0.000000 39 H 3.170386 4.718241 2.451167 0.000000 40 H 4.986713 6.178170 6.089539 4.956700 0.000000 41 H 4.538084 6.305106 4.812197 2.502809 4.302947 42 H 6.468262 7.227330 4.536297 5.386982 4.711034 43 H 6.827230 5.587352 6.720138 8.402106 9.377427 44 H 7.336358 8.394762 3.707972 4.753278 7.210401 45 H 8.027499 6.749911 7.501772 9.376930 11.219768 46 H 5.571658 4.982018 4.346196 6.057585 9.511335 47 H 9.767175 8.559473 8.845151 10.815268 13.320759 48 H 7.890384 7.263324 6.407450 8.122881 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532541 7.670424 0.000000 44 H 5.916981 4.170809 9.359737 0.000000 45 H 11.718427 9.246702 2.269494 10.116244 0.000000 46 H 8.533399 7.936983 4.799433 7.367437 4.300682 47 H 13.268784 11.107466 4.719934 11.245528 2.456075 48 H 10.577474 10.065061 6.354228 8.869287 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061487355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2436 781. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001072 -0.000000883 2 9 0.000000339 -0.000001027 -0.000000579 3 9 -0.000000102 -0.000000031 -0.000000138 4 8 0.000000084 0.000000689 0.000000073 5 7 -0.000000441 -0.000000128 0.000000936 6 7 0.000000172 -0.000000035 -0.000000496 7 7 0.000000040 -0.000000079 0.000001010 8 7 -0.000000458 -0.000000759 0.000002191 9 7 -0.000000182 0.000001512 0.000000071 10 6 -0.000000058 -0.000000131 -0.000000011 11 6 0.000000128 -0.000000164 -0.000000615 12 6 -0.000000041 -0.000000699 0.000000444 13 6 -0.000000103 -0.000000055 0.000000146 14 6 0.000000129 0.000000286 -0.000001104 15 6 0.000000140 -0.000000312 -0.000000462 16 6 0.000000242 -0.000000626 0.000000224 17 6 -0.000000095 0.000000501 -0.000000002 18 6 0.000000149 -0.000000149 -0.000000534 19 6 0.000000118 -0.000000573 -0.000000191 20 6 -0.000000101 0.000000521 0.000000016 21 6 -0.000000255 -0.000000820 0.000001537 22 6 0.000000261 -0.000000917 -0.000000706 23 6 0.000000098 0.000000017 -0.000000067 24 6 0.000000091 0.000000123 -0.000000393 25 6 -0.000000223 -0.000000458 0.000002117 26 6 0.000000088 -0.000000117 -0.000000485 27 6 -0.000000033 0.000000709 -0.000000226 28 6 0.000000002 0.000000227 -0.000000313 29 6 -0.000000107 0.000001077 -0.000000100 30 6 -0.000000082 0.000000859 -0.000000208 31 6 -0.000000115 0.000001216 -0.000000049 32 1 0.000000139 -0.000000600 -0.000000756 33 1 -0.000000059 -0.000000548 0.000000504 34 1 -0.000000047 -0.000001082 0.000000385 35 1 0.000000085 0.000000760 -0.000000890 36 1 0.000000157 0.000000450 -0.000001104 37 1 0.000000257 0.000000251 -0.000001514 38 1 -0.000000095 0.000000642 0.000000610 39 1 -0.000000191 0.000000846 0.000000214 40 1 0.000000183 -0.000000986 -0.000000288 41 1 -0.000000137 0.000000939 0.000000143 42 1 -0.000000104 -0.000001289 0.000001231 43 1 0.000000294 -0.000001192 -0.000000776 44 1 -0.000000471 0.000000267 0.000002217 45 1 0.000000202 -0.000000547 -0.000000675 46 1 -0.000000062 0.000000902 -0.000000161 47 1 0.000000098 0.000000068 -0.000000412 48 1 -0.000000197 0.000001536 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002217 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000722 RMS 0.000000106 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.46D-11 DEPred=-1.69D-11 R=-8.63D-01 Trust test=-8.63D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.26393508D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 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2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 0.00000 -0.99501 D11 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D48 -3.09331 0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00133 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12640 0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06582 0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 -0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03033 -0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 -2.13129 D66 0.97382 -0.00000 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-0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D86 -3.13663 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05832 -0.00000 0.00000 -0.00005 -0.00005 -3.05837 D90 0.08419 -0.00000 0.00000 -0.00005 -0.00005 0.08414 D91 0.08756 -0.00000 0.00000 -0.00006 -0.00006 0.08750 D92 -3.05311 -0.00000 0.00000 -0.00006 -0.00006 -3.05317 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.981725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798325 2.573588 2 9 0 -3.572317 -1.095913 1.759667 3 9 0 -7.055164 -1.116407 -1.391819 4 8 0 -0.881665 0.251774 -1.296569 5 7 0 -2.100867 2.061814 0.695101 6 7 0 1.546232 -1.029830 0.246293 7 7 0 -1.783332 2.763937 -0.428286 8 7 0 -3.431133 3.812772 0.715488 9 7 0 8.647351 1.037863 -1.643437 10 6 0 -1.568006 -0.225716 -0.156634 11 6 0 -0.895567 -1.586819 0.253533 12 6 0 -1.421191 0.808183 0.996138 13 6 0 -3.056806 -0.467983 -0.479440 14 6 0 -0.814543 -2.554453 -0.941481 15 6 0 0.474558 -1.415533 0.869721 16 6 0 -3.985486 -0.887743 0.477581 17 6 0 -3.549157 -0.280404 -1.777047 18 6 0 2.658456 -1.001098 1.070191 19 6 0 -5.327557 -1.112584 0.206109 20 6 0 -4.888654 -0.493076 -2.102005 21 6 0 -3.084933 2.704281 1.356084 22 6 0 2.416298 -1.385632 2.367683 23 6 0 -5.756780 -0.905725 -1.099512 24 6 0 3.951665 -0.572756 0.506308 25 6 0 -2.611866 3.799153 -0.368140 26 6 0 5.139247 -0.613984 1.258930 27 6 0 4.010820 -0.107317 -0.819321 28 6 0 6.345898 -0.201138 0.711885 29 6 0 5.213359 0.307401 -1.376615 30 6 0 6.392711 0.264624 -0.614113 31 6 0 7.636233 0.691113 -1.182592 32 1 0 -1.540982 -2.026096 1.019268 33 1 0 -0.359507 1.019337 1.139399 34 1 0 -1.841208 0.425653 1.925551 35 1 0 -0.158875 -2.148432 -1.712450 36 1 0 -1.805012 -2.721171 -1.371833 37 1 0 -0.415314 -3.518355 -0.614492 38 1 0 -1.052803 1.212447 -1.364472 39 1 0 -2.850149 0.033525 -2.542592 40 1 0 -6.007869 -1.435815 0.984265 41 1 0 -5.258289 -0.344623 -3.109973 42 1 0 -3.504669 2.338139 2.282336 43 1 0 3.104590 -1.445435 3.197561 44 1 0 -2.617183 4.566072 -1.130042 45 1 0 5.127236 -0.977055 2.281000 46 1 0 3.098156 -0.075219 -1.402122 47 1 0 7.255157 -0.238570 1.301768 48 1 0 5.246856 0.665933 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457569 0.000000 3 F 8.784485 4.697074 0.000000 4 O 4.674965 4.289108 6.324008 0.000000 5 N 5.155357 3.642760 6.245108 2.954563 0.000000 6 N 2.575860 5.337996 8.756421 3.149224 4.802189 7 N 6.021777 4.783936 6.616470 2.806756 1.362279 8 N 7.242198 5.020501 6.470791 4.819633 2.199063 9 N 9.388164 12.862907 15.851597 9.567674 11.047236 10 C 3.913737 2.906324 5.694551 1.413687 2.498437 11 C 2.854354 3.110373 6.392895 2.404877 3.867849 12 C 3.743288 2.972525 6.414673 2.420162 1.457454 13 C 5.060675 2.381942 4.152078 2.432487 2.948430 14 C 3.922588 4.126603 6.419978 2.829401 5.063887 15 C 1.768499 4.155882 7.867703 3.051567 4.330733 16 C 5.261360 1.363008 3.601370 3.752307 3.506991 17 C 6.304470 3.629592 3.624829 2.762171 3.700681 18 C 2.554217 6.269521 10.021437 4.438885 5.672150 19 C 6.561737 2.344076 2.353298 4.887277 4.552740 20 C 7.443154 4.124157 2.363614 4.154455 4.703512 21 C 6.040742 3.852518 6.157220 4.231518 1.348350 22 C 1.725421 6.026369 10.193866 5.194651 5.923444 23 C 7.528228 3.603187 1.347453 5.014517 5.039109 24 C 4.000363 7.645581 11.182518 5.224107 6.603768 25 C 7.163259 5.423256 6.704741 4.054562 2.099988 26 C 4.729097 8.739241 12.489297 6.597839 7.739319 27 C 4.998042 8.070468 11.126635 4.928805 6.659679 28 C 6.106560 10.013464 13.596019 7.515097 8.744660 29 C 6.318789 9.433645 12.350875 6.095804 7.801787 30 C 6.798241 10.333811 13.540952 7.306329 8.779795 31 C 8.226543 11.725269 14.803650 8.529982 10.010778 32 H 2.780858 2.353668 6.086631 3.314588 4.138788 33 H 3.351903 3.896301 7.469959 2.606864 2.077618 34 H 3.478414 2.310718 6.369319 3.366454 2.063602 35 H 4.396068 4.981464 6.980449 2.540940 5.224348 36 H 4.792159 3.946026 5.489969 3.113942 5.218878 37 H 3.806423 4.633737 7.103604 3.859609 5.974479 38 H 5.276018 4.629980 6.438373 0.978157 2.462052 39 H 6.520614 4.506283 4.508743 2.339902 3.893332 40 H 6.955260 2.578507 2.616222 5.859021 5.251827 41 H 8.399978 5.207719 2.603164 4.774826 5.498985 42 H 5.943780 3.474259 6.167602 4.903226 2.136897 43 H 2.457793 6.838917 11.153083 6.242431 6.757210 44 H 8.098457 6.428124 7.214899 4.653270 3.141502 45 H 4.459626 8.715970 12.724775 7.100417 7.999706 46 H 4.926664 7.452109 10.206570 3.994626 5.999591 47 H 6.805867 10.871011 14.588052 8.555680 9.653756 48 H 7.141063 9.908687 12.471256 6.240765 8.094146 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642136 12.615642 0.000000 10 C 3.241516 3.009681 4.532242 10.400035 0.000000 11 C 2.504530 4.492447 5.983150 10.077436 1.572582 12 C 3.570176 2.446446 3.625767 10.411322 1.555437 13 C 4.693647 3.474142 4.460139 11.857898 1.542538 14 C 3.050991 5.430211 7.080512 10.145192 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538374 4.359454 4.739065 12.953580 2.585482 17 C 5.533402 3.768993 4.793824 12.268271 2.560018 18 C 1.384441 6.012520 7.770602 6.883894 4.468702 19 C 6.874405 5.290690 5.302360 14.259849 3.879735 20 C 6.870980 4.801301 5.348174 13.630021 3.857805 21 C 6.051686 2.209457 1.326262 12.223770 3.629637 22 C 2.320325 6.532477 7.996599 7.796694 4.857186 23 C 7.427016 5.450252 5.564806 14.544840 4.347098 24 C 2.462242 6.700535 8.589664 5.409710 5.570161 25 C 6.402060 1.327313 1.358541 11.662807 4.163406 26 C 3.756077 7.885375 9.661414 4.843462 6.865989 27 C 2.839147 6.478364 8.550170 4.846444 5.619294 28 C 4.892883 8.727889 10.568909 3.518430 7.961458 29 C 4.227273 7.475800 9.559905 3.520946 6.910823 30 C 5.089623 8.551536 10.529250 2.596307 7.988912 31 C 6.487794 9.674388 11.654787 1.164033 9.306513 32 H 3.334805 5.009846 6.144700 10.967222 2.150546 33 H 2.937442 2.743819 4.173472 9.426983 2.165717 34 H 4.051306 3.318353 3.932517 11.096050 2.198730 35 H 2.827603 5.330976 7.220700 9.365194 2.846586 36 H 4.087762 5.565712 7.049367 11.111075 2.785709 37 H 3.283500 6.432210 8.037999 10.195575 3.518495 38 H 3.791747 1.953775 4.091989 9.705734 1.947464 39 H 5.313828 3.614352 5.023479 11.576255 2.721010 40 H 7.600912 6.122085 5.853159 15.093024 4.741137 41 H 7.618106 5.378654 5.937725 14.050936 4.728059 42 H 6.403146 3.239101 2.152896 12.836432 4.033930 43 H 3.363211 7.399822 8.747863 7.766867 5.879753 44 H 7.109320 2.106054 2.153127 11.815310 5.000952 45 H 4.119031 8.312112 9.931715 5.643785 7.164694 46 H 2.457035 5.730452 7.888749 5.664870 4.831868 47 H 5.859347 9.680000 11.443509 3.498818 8.942891 48 H 4.855040 7.596813 9.742401 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175926 3.117800 1.398045 3.853120 4.508251 17 C 3.587690 3.661123 1.400493 3.653435 4.948149 18 C 3.693383 4.463463 5.945569 4.303656 2.231895 19 C 4.457543 4.424160 2.458007 4.874756 5.847795 20 C 4.763358 4.828568 2.447246 4.711101 6.200494 21 C 4.941910 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091760 5.111415 2.804633 5.212388 6.554949 24 C 4.958616 5.569067 7.078231 5.360966 3.596195 25 C 5.686902 3.496407 4.291714 6.627775 6.184760 26 C 6.194853 6.717958 8.379650 6.637382 4.749030 27 C 5.235701 5.800066 7.084980 5.411795 4.131518 28 C 7.387084 7.837551 9.481631 7.716452 5.997692 29 C 6.600336 7.063851 8.354746 6.686940 5.520033 30 C 7.569652 7.996588 9.478830 7.745894 6.328445 31 C 8.946678 9.316517 10.778637 9.055797 7.742063 32 H 1.093561 2.836904 2.640372 2.156712 2.111292 33 H 2.804313 1.091917 3.479682 4.160421 2.587853 34 H 2.782072 1.089290 2.839057 4.260862 3.141260 35 H 2.173296 4.203744 3.569626 1.090481 2.757896 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723348 38 H 3.237059 2.423141 2.761006 3.798056 3.772363 39 H 3.776801 3.894179 2.133264 3.661268 4.979691 40 H 5.166470 5.106201 3.433351 5.650706 6.483471 41 H 5.647085 5.736936 3.432412 5.415956 7.060478 42 H 5.131155 2.887205 3.962614 6.447266 5.649759 43 H 4.968757 5.514323 7.241447 5.806995 3.512378 44 H 6.537301 4.480264 5.094925 7.347581 7.024066 45 H 6.384089 6.907955 8.652037 6.940988 4.881740 46 H 4.579950 5.191969 6.236118 4.654891 3.720346 47 H 8.327716 8.744604 10.467183 8.689968 6.895536 48 H 7.060014 7.484295 8.597901 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867360 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202426 2.429778 0.000000 21 C 3.805968 4.352052 6.840913 4.573868 5.043301 22 C 6.693520 7.347582 1.374771 8.044516 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943450 7.846115 1.474391 9.299758 9.217423 25 C 4.956719 4.416596 7.272380 5.641800 5.158807 26 C 9.162216 9.209603 2.517896 10.531430 10.576828 27 C 8.138300 7.622365 2.489576 9.448140 8.999707 28 C 10.356825 10.203587 3.790191 11.719902 11.585265 29 C 9.459660 8.791334 3.771811 10.753246 10.159608 30 C 10.498890 10.024480 4.287608 11.829376 11.404259 31 C 11.845392 11.243228 5.719867 13.162131 12.614295 32 H 2.750432 3.859998 4.323019 3.979181 4.826946 33 H 4.150022 4.513187 3.632499 5.486132 5.771245 34 H 2.901647 4.138217 4.797315 4.180585 5.133440 35 H 4.585687 3.871397 4.122720 5.609735 5.026208 36 H 3.396506 3.027141 5.370724 4.181600 3.873810 37 H 4.567151 4.653690 4.315414 5.530936 5.601408 38 H 4.050257 2.937789 4.959920 5.113318 4.262220 39 H 3.355468 1.083154 6.668387 3.873819 2.151029 40 H 2.155724 3.873639 8.677647 1.082972 3.415620 41 H 3.845198 2.168398 8.976613 3.404551 1.083821 42 H 3.727551 4.830873 7.113643 4.420535 5.399411 43 H 7.614361 8.389063 2.218597 8.953250 9.637652 44 H 5.848145 4.977501 7.979147 6.432617 5.630211 45 H 9.289887 9.603795 2.749821 10.659562 10.943630 46 H 7.373700 6.661039 2.676363 8.640323 8.028298 47 H 11.289497 11.234503 4.665269 12.660532 12.614380 48 H 9.794319 8.868657 4.638838 11.035012 10.205904 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118677 8.891060 0.000000 24 C 7.808636 2.546142 9.845986 0.000000 25 C 2.096542 7.723287 5.706248 7.934619 0.000000 26 C 8.868903 3.039610 11.152164 1.406588 9.066581 27 C 7.936446 3.785972 9.804181 1.406209 7.702210 28 C 9.889238 4.425659 12.257750 2.431607 9.869667 29 C 9.059488 4.970884 11.040490 2.431449 8.628065 30 C 9.982952 5.237014 12.215378 2.813406 9.676559 31 C 11.200050 6.645680 13.488128 4.245679 10.739962 32 H 4.987354 4.229477 4.849476 5.704778 6.083192 33 H 3.211531 3.872680 6.152166 4.639156 3.882418 34 H 2.657685 4.647858 5.123990 6.047185 4.151558 35 H 6.444109 4.884759 5.766850 4.929725 6.572526 36 H 6.206065 5.795437 4.357347 6.425141 6.646279 37 H 7.052037 4.632483 5.965931 5.385467 7.644047 38 H 3.708981 5.719585 5.165680 5.633069 3.180315 39 H 4.731568 7.338956 3.378339 7.478506 4.354880 40 H 5.081555 8.537151 2.164755 10.008279 6.384883 41 H 5.827947 9.486185 2.145993 9.897110 5.629572 42 H 1.080824 6.995113 5.199187 8.199055 3.155421 43 H 7.676026 1.079824 9.863063 2.953294 8.538021 44 H 3.141000 8.543582 6.308610 8.499115 1.081058 45 H 9.046957 2.742925 11.397138 2.166785 9.472266 46 H 7.318736 4.048894 8.898944 2.148982 6.977408 47 H 10.750849 5.085910 13.248462 3.414307 10.791197 48 H 9.363725 5.911746 11.191093 3.414182 8.700790 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919928 6.828967 6.155812 7.016897 34 H 7.088863 6.485723 8.300275 7.790070 8.618192 35 H 6.265279 4.727598 7.209815 5.916486 7.067705 36 H 7.719059 6.400109 8.782356 7.643939 8.757383 37 H 6.542035 5.591762 7.647038 6.848300 7.788461 38 H 6.968469 5.261106 7.813467 6.331196 7.543015 39 H 8.871375 7.075479 9.757765 8.151974 9.444729 40 H 11.180744 10.266059 12.418301 11.598643 12.618268 41 H 11.281339 9.550905 12.218197 10.634147 11.930896 42 H 9.191283 8.490177 10.293101 9.670359 10.518888 43 H 2.930772 4.329798 4.270004 5.333144 5.316474 44 H 9.628207 8.115882 10.317743 8.917089 9.997341 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268789 0.000000 34 H 9.977620 2.631076 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763529 0.000000 36 H 10.040747 2.504037 4.731508 4.558130 1.775899 37 H 9.103284 2.482566 4.865172 4.903079 1.774250 38 H 8.706562 4.050765 2.605248 3.473453 3.495097 39 H 10.594633 4.317731 4.553261 4.597394 3.562728 40 H 13.977862 4.505856 6.160831 4.659630 6.480033 41 H 13.078847 5.804856 6.626886 6.134026 5.586664 42 H 11.782959 4.949542 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723463 5.438740 5.937392 44 H 10.961324 7.016725 4.777739 5.204023 7.174054 45 H 4.590678 6.867139 5.949218 7.117102 6.727759 46 H 4.607560 5.584859 4.428635 5.976754 3.873340 47 H 2.679847 8.980373 7.719572 9.141889 8.228059 48 H 2.681615 8.062939 6.639374 8.306986 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832116 0.000000 39 H 3.170384 4.718245 2.451179 0.000000 40 H 4.986716 6.178160 6.089543 4.956700 0.000000 41 H 4.538087 6.305109 4.812209 2.502809 4.302947 42 H 6.468261 7.227326 4.536302 5.386982 4.711022 43 H 6.827229 5.587349 6.720148 8.402119 9.377403 44 H 7.336347 8.394759 3.707970 4.753268 7.210388 45 H 8.027527 6.749959 7.501751 9.376940 11.219740 46 H 5.571627 4.981969 4.346258 6.057626 9.511349 47 H 9.767195 8.559507 8.845139 10.815283 13.320738 48 H 7.890361 7.263287 6.407499 8.122922 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532546 7.670423 0.000000 44 H 5.916967 4.170808 9.359757 0.000000 45 H 11.718434 9.246638 2.269485 10.116200 0.000000 46 H 8.533434 7.937054 4.799439 7.367544 4.300682 47 H 13.268799 11.107421 4.719931 11.245505 2.456074 48 H 10.577515 10.065125 6.354234 8.869396 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063573566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2528. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000311 -0.000001131 -0.000000732 2 9 0.000000000 -0.000001216 0.000000069 3 9 0.000000151 0.000000025 -0.000000061 4 8 -0.000000303 0.000000294 0.000000342 5 7 0.000000147 -0.000000903 0.000001246 6 7 0.000000011 0.000000085 -0.000000507 7 7 -0.000000620 0.000000153 0.000001787 8 7 -0.000000152 -0.000000498 0.000001676 9 7 -0.000000186 0.000001513 0.000000067 10 6 0.000000068 -0.000000008 0.000000062 11 6 0.000000169 -0.000000236 -0.000000648 12 6 -0.000000018 -0.000000447 0.000000518 13 6 0.000000134 -0.000000061 -0.000000196 14 6 0.000000219 0.000000419 -0.000001033 15 6 0.000000186 -0.000000397 -0.000000792 16 6 -0.000000060 -0.000000518 -0.000000565 17 6 -0.000000048 0.000000463 0.000000212 18 6 0.000000124 -0.000000364 -0.000000557 19 6 0.000000083 -0.000000571 -0.000000180 20 6 -0.000000038 0.000000498 0.000000128 21 6 -0.000000099 -0.000000974 0.000001297 22 6 0.000000210 -0.000000786 -0.000000703 23 6 -0.000000068 -0.000000059 -0.000000080 24 6 0.000000048 0.000000119 -0.000000443 25 6 -0.000000522 0.000000352 0.000001645 26 6 0.000000138 -0.000000108 -0.000000510 27 6 -0.000000048 0.000000745 -0.000000199 28 6 0.000000091 0.000000260 -0.000000439 29 6 -0.000000099 0.000001093 -0.000000065 30 6 -0.000000037 0.000000834 -0.000000123 31 6 -0.000000158 0.000001208 -0.000000016 32 1 0.000000323 -0.000000602 -0.000000837 33 1 -0.000000021 -0.000000550 0.000000542 34 1 0.000000161 -0.000000988 0.000000267 35 1 0.000000108 0.000000753 -0.000000951 36 1 0.000000175 0.000000462 -0.000001084 37 1 0.000000294 0.000000224 -0.000001540 38 1 -0.000000289 0.000000386 0.000000685 39 1 -0.000000085 0.000000942 0.000000192 40 1 0.000000156 -0.000000982 -0.000000309 41 1 -0.000000136 0.000000926 0.000000171 42 1 -0.000000095 -0.000001408 0.000001327 43 1 0.000000274 -0.000001145 -0.000000762 44 1 -0.000000477 0.000000284 0.000002262 45 1 0.000000188 -0.000000606 -0.000000646 46 1 -0.000000086 0.000000913 -0.000000137 47 1 0.000000060 0.000000045 -0.000000460 48 1 -0.000000185 0.000001565 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000799 RMS 0.000000117 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.14D-11 DEPred=-1.98D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.54166761D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 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D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.343634D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798312 2.573605 2 9 0 -3.572340 -1.095906 1.759672 3 9 0 -7.055157 -1.116411 -1.391846 4 8 0 -0.881663 0.251758 -1.296558 5 7 0 -2.100861 2.061815 0.695096 6 7 0 1.546228 -1.029834 0.246302 7 7 0 -1.783317 2.763933 -0.428291 8 7 0 -3.431118 3.812781 0.715468 9 7 0 8.647334 1.037884 -1.643451 10 6 0 -1.568007 -0.225724 -0.156623 11 6 0 -0.895569 -1.586825 0.253552 12 6 0 -1.421192 0.808183 0.996143 13 6 0 -3.056806 -0.467991 -0.479435 14 6 0 -0.814546 -2.554466 -0.941457 15 6 0 0.474557 -1.415534 0.869736 16 6 0 -3.985496 -0.887742 0.477579 17 6 0 -3.549146 -0.280417 -1.777048 18 6 0 2.658455 -1.001097 1.070196 19 6 0 -5.327565 -1.112582 0.206097 20 6 0 -4.888640 -0.493089 -2.102017 21 6 0 -3.084927 2.704290 1.356070 22 6 0 2.416300 -1.385618 2.367693 23 6 0 -5.756776 -0.905730 -1.099529 24 6 0 3.951661 -0.572754 0.506308 25 6 0 -2.611845 3.799155 -0.368156 26 6 0 5.139257 -0.614041 1.258905 27 6 0 4.010799 -0.107256 -0.819301 28 6 0 6.345905 -0.201190 0.711856 29 6 0 5.213336 0.307467 -1.376598 30 6 0 6.392700 0.264634 -0.614120 31 6 0 7.636219 0.691129 -1.182603 32 1 0 -1.540983 -2.026098 1.019290 33 1 0 -0.359507 1.019334 1.139406 34 1 0 -1.841212 0.425661 1.925557 35 1 0 -0.158880 -2.148447 -1.712430 36 1 0 -1.805015 -2.721188 -1.371805 37 1 0 -0.415312 -3.518364 -0.614464 38 1 0 -1.052802 1.212429 -1.364469 39 1 0 -2.850131 0.033507 -2.542588 40 1 0 -6.007885 -1.435807 0.984248 41 1 0 -5.258266 -0.344640 -3.109989 42 1 0 -3.504671 2.338154 2.282321 43 1 0 3.104594 -1.445406 3.197571 44 1 0 -2.617153 4.566071 -1.130060 45 1 0 5.127259 -0.977166 2.280956 46 1 0 3.098125 -0.075116 -1.402083 47 1 0 7.255174 -0.238667 1.301720 48 1 0 5.246820 0.666046 -2.399648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457597 0.000000 3 F 8.784502 4.697073 0.000000 4 O 4.674959 4.289112 6.324002 0.000000 5 N 5.155356 3.642770 6.245118 2.954563 0.000000 6 N 2.575861 5.338015 8.756418 3.149215 4.802185 7 N 6.021772 4.783947 6.616480 2.806758 1.362279 8 N 7.242199 5.020509 6.470809 4.819633 2.199063 9 N 9.388163 12.862921 15.851578 9.567660 11.047214 10 C 3.913736 2.906330 5.694552 1.413686 2.498438 11 C 2.854354 3.110387 6.392899 2.404875 3.867851 12 C 3.743288 2.972536 6.414680 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948436 14 C 3.922589 4.126612 6.419975 2.829398 5.063888 15 C 1.768500 4.155903 7.867707 3.051561 4.330732 16 C 5.261377 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762163 3.700686 18 C 2.554217 6.269544 10.021438 4.438875 5.672145 19 C 6.561758 2.344075 2.353298 4.887274 4.552751 20 C 7.443161 4.124157 2.363614 4.154447 4.703518 21 C 6.040745 3.852526 6.157234 4.231516 1.348350 22 C 1.725421 6.026395 10.193876 5.194641 5.923439 23 C 7.528243 3.603187 1.347453 5.014512 5.039118 24 C 4.000363 7.645601 11.182513 5.224095 6.603759 25 C 7.163256 5.423267 6.704756 4.054564 2.099990 26 C 4.729097 8.739273 12.489299 6.597838 7.739341 27 C 4.998041 8.070473 11.126616 4.928778 6.659630 28 C 6.106560 10.013492 13.596016 7.515094 8.744675 29 C 6.318788 9.433650 12.350853 6.095779 7.801739 30 C 6.798241 10.333828 13.540938 7.306316 8.779778 31 C 8.226542 11.725284 14.803632 8.529968 10.010758 32 H 2.780860 2.353686 6.086644 3.314587 4.138793 33 H 3.351896 3.896314 7.469964 2.606864 2.077617 34 H 3.478420 2.310733 6.369330 3.366453 2.063602 35 H 4.396070 4.981470 6.980437 2.540934 5.224345 36 H 4.792160 3.946027 5.489964 3.113944 5.218882 37 H 3.806425 4.633751 7.103607 3.859605 5.974481 38 H 5.276012 4.629982 6.438363 0.978157 2.462050 39 H 6.520608 4.506285 4.508743 2.339891 3.893333 40 H 6.955286 2.578506 2.616222 5.859019 5.251838 41 H 8.399982 5.207719 2.603164 4.774817 5.498991 42 H 5.943788 3.474264 6.167615 4.903223 2.136897 43 H 2.457794 6.838944 11.153095 6.242420 6.757200 44 H 8.098452 6.428135 7.214916 4.653273 3.141504 45 H 4.459626 8.716012 12.724784 7.100423 7.999756 46 H 4.926662 7.452101 10.206544 3.994583 5.999508 47 H 6.805867 10.871046 14.588054 8.555682 9.653788 48 H 7.141061 9.908683 12.471225 6.240732 8.094074 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642102 12.615608 0.000000 10 C 3.241513 3.009686 4.532245 10.400026 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570176 2.446447 3.625768 10.411312 1.555438 13 C 4.693644 3.474151 4.460147 11.857887 1.542539 14 C 3.050987 5.430214 7.080515 10.145193 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538380 4.359464 4.739076 12.953578 2.585485 17 C 5.533390 3.769001 4.793834 12.268247 2.560016 18 C 1.384441 6.012508 7.770596 6.883893 4.468699 19 C 6.874409 5.290701 5.302375 14.259844 3.879738 20 C 6.870970 4.801311 5.348187 13.629995 3.857803 21 C 6.051684 2.209456 1.326262 12.223747 3.629638 22 C 2.320325 6.532464 7.996593 7.796693 4.857183 23 C 7.427014 5.450263 5.564822 14.544823 4.347099 24 C 2.462241 6.700517 8.589651 5.409709 5.570157 25 C 6.402052 1.327313 1.358541 11.662766 4.163411 26 C 3.756075 7.885389 9.661439 4.843462 6.865995 27 C 2.839149 6.478302 8.550108 4.846444 5.619275 28 C 4.892882 8.727894 10.568924 3.518430 7.961461 29 C 4.227275 7.475738 9.559840 3.520946 6.910806 30 C 5.089623 8.551507 10.529224 2.596307 7.988906 31 C 6.487794 9.674356 11.654756 1.164033 9.306505 32 H 3.334805 5.009852 6.144708 10.967222 2.150547 33 H 2.937440 2.743818 4.173472 9.426973 2.165717 34 H 4.051311 3.318354 3.932518 11.096046 2.198731 35 H 2.827600 5.330974 7.220697 9.365195 2.846584 36 H 4.087760 5.565721 7.049374 11.111076 2.785711 37 H 3.283495 6.432212 8.038003 10.195576 3.518495 38 H 3.791740 1.953777 4.091986 9.705717 1.947463 39 H 5.313810 3.614357 5.023484 11.576222 2.721006 40 H 7.600922 6.122097 5.853175 15.093025 4.741140 41 H 7.618092 5.378662 5.937739 14.050901 4.728057 42 H 6.403148 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399803 8.747851 7.766864 5.879748 44 H 7.109309 2.106054 2.153128 11.815259 5.000959 45 H 4.119026 8.312154 9.931776 5.643786 7.164708 46 H 2.457039 5.730353 7.888649 5.664870 4.831836 47 H 5.859344 9.680024 11.443547 3.498817 8.942900 48 H 4.855042 7.596722 9.742304 3.503369 7.229680 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175934 3.117808 1.398046 3.853123 4.508261 17 C 3.587689 3.661123 1.400493 3.653430 4.948145 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457550 4.424168 2.458007 4.874757 5.847805 20 C 4.763359 4.828571 2.447247 4.711096 6.200492 21 C 4.941914 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770224 2.452578 23 C 5.091764 5.111421 2.804633 5.212385 6.554953 24 C 4.958615 5.569064 7.078226 5.360964 3.596194 25 C 5.686907 3.496409 4.291725 6.627779 6.184758 26 C 6.194849 6.717980 8.379654 6.637364 4.749028 27 C 5.235703 5.800034 7.084962 5.411812 4.131519 28 C 7.387081 7.837567 9.481632 7.716437 5.997690 29 C 6.600337 7.063821 8.354728 6.686954 5.520034 30 C 7.569651 7.996580 9.478821 7.745893 6.328445 31 C 8.946677 9.316509 10.778627 9.055797 7.742062 32 H 1.093561 2.836907 2.640379 2.156713 2.111292 33 H 2.804311 1.091917 3.479684 4.160420 2.587850 34 H 2.782075 1.089290 2.839062 4.260865 3.141265 35 H 2.173296 4.203743 3.569620 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453358 37 H 2.171391 4.724919 4.037388 1.093349 2.723345 38 H 3.237057 2.423141 2.761001 3.798053 3.772358 39 H 3.776796 3.894176 2.133264 3.661261 4.979681 40 H 5.166479 5.106211 3.433352 5.650709 6.483485 41 H 5.647084 5.736938 3.432412 5.415950 7.060473 42 H 5.131158 2.887205 3.962616 6.447267 5.649764 43 H 4.968757 5.514317 7.241448 5.806997 3.512379 44 H 6.537306 4.480266 5.094937 7.347586 7.024063 45 H 6.384082 6.907997 8.652049 6.940956 4.881736 46 H 4.579954 5.191910 6.236089 4.654926 3.720348 47 H 8.327713 8.744633 10.467189 8.689945 6.895535 48 H 7.060017 7.484248 8.597876 7.016991 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671291 6.867349 0.000000 19 C 1.387590 2.790723 8.033406 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805978 4.352058 6.840911 4.573880 5.043310 22 C 6.693534 7.347577 1.374771 8.044532 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943457 7.846100 1.474391 9.299763 9.217409 25 C 4.956732 4.416607 7.272368 5.641814 5.158820 26 C 9.162232 9.209596 2.517896 10.531444 10.576821 27 C 8.138291 7.622338 2.489575 9.448131 8.999680 28 C 10.356837 10.203576 3.790191 11.719912 11.585253 29 C 9.459651 8.791306 3.771811 10.753235 10.159579 30 C 10.498892 10.024459 4.287608 11.829375 11.404237 31 C 11.845391 11.243205 5.719866 13.162127 12.614270 32 H 2.750445 3.860004 4.323019 3.979196 4.826954 33 H 4.150029 4.513186 3.632496 5.486140 5.771246 34 H 2.901658 4.138220 4.797321 4.180597 5.133446 35 H 4.585684 3.871384 4.122718 5.609730 5.026193 36 H 3.396505 3.027140 5.370721 4.181597 3.873807 37 H 4.567159 4.653688 4.315410 5.530943 5.601408 38 H 4.050253 2.937779 4.959911 5.113312 4.262209 39 H 3.355468 1.083154 6.668368 3.873819 2.151029 40 H 2.155724 3.873639 8.677662 1.082972 3.415620 41 H 3.845198 2.168397 8.976600 3.404551 1.083821 42 H 3.727558 4.830876 7.113647 4.420546 5.399419 43 H 7.614376 8.389058 2.218597 8.953268 9.637652 44 H 5.848157 4.977515 7.979131 6.432632 5.630227 45 H 9.289912 9.603794 2.749819 10.659584 10.943629 46 H 7.373681 6.661002 2.676362 8.640303 8.028264 47 H 11.289516 11.234496 4.665268 12.660547 12.614372 48 H 9.794301 8.868621 4.638838 11.034992 10.205867 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118690 8.891068 0.000000 24 C 7.808630 2.546142 9.845981 0.000000 25 C 2.096543 7.723275 5.706263 7.934601 0.000000 26 C 8.868933 3.039611 11.152167 1.406588 9.066598 27 C 7.936395 3.785970 9.804163 1.406209 7.702142 28 C 9.889258 4.425659 12.257748 2.431607 9.869674 29 C 9.059438 4.970881 11.040469 2.431449 8.627995 30 C 9.982935 5.237013 12.215365 2.813405 9.676527 31 C 11.200030 6.645678 13.488113 4.245679 10.739924 32 H 4.987361 4.229479 4.849488 5.704779 6.083201 33 H 3.211532 3.872672 6.152171 4.639152 3.882418 34 H 2.657686 4.647863 5.124001 6.047189 4.151560 35 H 6.444106 4.884759 5.766839 4.929722 6.572524 36 H 6.206070 5.795437 4.357343 6.425138 6.646289 37 H 7.052041 4.632483 5.965935 5.385463 7.644050 38 H 3.708978 5.719576 5.165671 5.633058 3.180315 39 H 4.731570 7.338942 3.378339 7.478482 4.354888 40 H 5.081569 8.537174 2.164755 10.008289 6.384897 41 H 5.827955 9.486179 2.145993 9.897090 5.629585 42 H 1.080824 6.995118 5.199199 8.199055 3.155422 43 H 7.676020 1.079824 9.863072 2.953293 8.538003 44 H 3.141001 8.543567 6.308627 8.499091 1.081058 45 H 9.047018 2.742928 11.397149 2.166785 9.472316 46 H 7.318651 4.048890 8.898917 2.148982 6.977302 47 H 10.750891 5.085912 13.248465 3.414307 10.791226 48 H 9.363646 5.911743 11.191064 3.414182 8.700686 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737473 4.919890 6.828985 6.155779 7.016889 34 H 7.088890 6.485699 8.300296 7.790048 8.618190 35 H 6.265260 4.727617 7.209799 5.916502 7.067705 36 H 7.719042 6.400125 8.782342 7.643953 8.757383 37 H 6.542006 5.591787 7.647015 6.848322 7.788460 38 H 6.968477 5.261068 7.813470 6.331160 7.543000 39 H 8.871357 7.075443 9.757744 8.151937 9.444699 40 H 11.180765 10.266054 12.418318 11.598638 12.618272 41 H 11.281324 9.550873 12.218178 10.634111 11.930867 42 H 9.191318 8.490135 10.293128 9.670317 10.518879 43 H 2.930775 4.329793 4.270005 5.333139 5.316471 44 H 9.628219 8.115806 10.317745 8.917009 9.997300 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268787 0.000000 34 H 9.977617 2.631080 1.779306 0.000000 35 H 8.313091 3.063898 4.267089 4.763531 0.000000 36 H 10.040747 2.504037 4.731509 4.558132 1.775899 37 H 9.103284 2.482568 4.865170 4.903084 1.774249 38 H 8.706545 4.050764 2.605251 3.473451 3.495091 39 H 10.594601 4.317733 4.553256 4.597393 3.562711 40 H 13.977864 4.505873 6.160841 4.659645 6.480030 41 H 13.078814 5.804864 6.626886 6.134031 5.586646 42 H 11.782947 4.949548 3.596887 2.559689 6.876186 43 H 6.654797 5.163671 4.723451 5.438742 5.937393 44 H 10.961277 7.016734 4.777739 5.204025 7.174051 45 H 4.590679 6.867133 5.949265 7.117150 6.727727 46 H 4.607560 5.584863 4.428567 5.976707 3.873383 47 H 2.679847 8.980370 7.719604 9.141923 8.228035 48 H 2.681615 8.062942 6.639324 8.306948 6.133126 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832112 0.000000 39 H 3.170386 4.718240 2.451166 0.000000 40 H 4.986713 6.178171 6.089538 4.956700 0.000000 41 H 4.538084 6.305106 4.812196 2.502809 4.302947 42 H 6.468262 7.227331 4.536297 5.386982 4.711036 43 H 6.827230 5.587352 6.720137 8.402104 9.377429 44 H 7.336359 8.394763 3.707972 4.753279 7.210403 45 H 8.027497 6.749907 7.501774 9.376929 11.219770 46 H 5.571659 4.982021 4.346192 6.057581 9.511334 47 H 9.767173 8.559471 8.845152 10.815266 13.320761 48 H 7.890386 7.263327 6.407446 8.122878 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532541 7.670424 0.000000 44 H 5.916983 4.170809 9.359735 0.000000 45 H 11.718426 9.246706 2.269494 10.116246 0.000000 46 H 8.533396 7.936978 4.799433 7.367430 4.300682 47 H 13.268783 11.107469 4.719934 11.245529 2.456075 48 H 10.577471 10.065057 6.354228 8.869279 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693681 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061094664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3094 380. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001056 -0.000000889 2 9 0.000000381 -0.000001009 -0.000000639 3 9 -0.000000119 -0.000000035 -0.000000143 4 8 0.000000135 0.000000743 0.000000049 5 7 -0.000000482 -0.000000077 0.000000897 6 7 0.000000191 -0.000000044 -0.000000500 7 7 0.000000096 -0.000000105 0.000000944 8 7 -0.000000489 -0.000000775 0.000002223 9 7 -0.000000178 0.000001513 0.000000070 10 6 -0.000000069 -0.000000139 -0.000000026 11 6 0.000000123 -0.000000157 -0.000000606 12 6 -0.000000044 -0.000000726 0.000000439 13 6 -0.000000128 -0.000000060 0.000000198 14 6 0.000000118 0.000000276 -0.000001110 15 6 0.000000135 -0.000000309 -0.000000431 16 6 0.000000262 -0.000000636 0.000000288 17 6 -0.000000104 0.000000505 -0.000000030 18 6 0.000000146 -0.000000118 -0.000000531 19 6 0.000000122 -0.000000572 -0.000000197 20 6 -0.000000109 0.000000523 0.000000007 21 6 -0.000000268 -0.000000799 0.000001559 22 6 0.000000265 -0.000000940 -0.000000711 23 6 0.000000107 0.000000021 -0.000000062 24 6 0.000000088 0.000000125 -0.000000394 25 6 -0.000000198 -0.000000528 0.000002168 26 6 0.000000091 -0.000000117 -0.000000483 27 6 -0.000000028 0.000000707 -0.000000229 28 6 0.000000003 0.000000231 -0.000000319 29 6 -0.000000098 0.000001076 -0.000000097 30 6 -0.000000084 0.000000860 -0.000000211 31 6 -0.000000132 0.000001209 -0.000000042 32 1 0.000000116 -0.000000601 -0.000000745 33 1 -0.000000063 -0.000000550 0.000000500 34 1 -0.000000067 -0.000001092 0.000000399 35 1 0.000000083 0.000000760 -0.000000886 36 1 0.000000154 0.000000449 -0.000001106 37 1 0.000000254 0.000000253 -0.000001510 38 1 -0.000000070 0.000000664 0.000000598 39 1 -0.000000204 0.000000835 0.000000217 40 1 0.000000186 -0.000000986 -0.000000288 41 1 -0.000000137 0.000000940 0.000000140 42 1 -0.000000107 -0.000001283 0.000001228 43 1 0.000000296 -0.000001199 -0.000000776 44 1 -0.000000471 0.000000261 0.000002217 45 1 0.000000203 -0.000000544 -0.000000675 46 1 -0.000000060 0.000000901 -0.000000163 47 1 0.000000096 0.000000069 -0.000000411 48 1 -0.000000199 0.000001533 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000884 RMS 0.000000129 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 5.32D-11 DEPred=-2.34D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.87649059D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.783490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798325 2.573586 2 9 0 -3.572314 -1.095914 1.759667 3 9 0 -7.055164 -1.116408 -1.391817 4 8 0 -0.881665 0.251776 -1.296569 5 7 0 -2.100868 2.061814 0.695101 6 7 0 1.546232 -1.029829 0.246292 7 7 0 -1.783334 2.763937 -0.428285 8 7 0 -3.431135 3.812771 0.715489 9 7 0 8.647352 1.037861 -1.643437 10 6 0 -1.568006 -0.225715 -0.156635 11 6 0 -0.895566 -1.586818 0.253532 12 6 0 -1.421191 0.808183 0.996137 13 6 0 -3.056806 -0.467983 -0.479440 14 6 0 -0.814543 -2.554452 -0.941483 15 6 0 0.474558 -1.415532 0.869720 16 6 0 -3.985485 -0.887743 0.477581 17 6 0 -3.549158 -0.280403 -1.777047 18 6 0 2.658456 -1.001098 1.070190 19 6 0 -5.327557 -1.112585 0.206110 20 6 0 -4.888655 -0.493075 -2.102004 21 6 0 -3.084934 2.704280 1.356085 22 6 0 2.416297 -1.385633 2.367682 23 6 0 -5.756780 -0.905725 -1.099510 24 6 0 3.951665 -0.572756 0.506308 25 6 0 -2.611868 3.799153 -0.368139 26 6 0 5.139246 -0.613980 1.258932 27 6 0 4.010821 -0.107321 -0.819322 28 6 0 6.345898 -0.201135 0.711887 29 6 0 5.213362 0.307396 -1.376616 30 6 0 6.392712 0.264623 -0.614113 31 6 0 7.636234 0.691111 -1.182592 32 1 0 -1.540982 -2.026096 1.019266 33 1 0 -0.359507 1.019338 1.139399 34 1 0 -1.841207 0.425652 1.925550 35 1 0 -0.158874 -2.148431 -1.712452 36 1 0 -1.805012 -2.721169 -1.371835 37 1 0 -0.415314 -3.518354 -0.614494 38 1 0 -1.052803 1.212449 -1.364472 39 1 0 -2.850151 0.033526 -2.542593 40 1 0 -6.007868 -1.435816 0.984266 41 1 0 -5.258291 -0.344622 -3.109972 42 1 0 -3.504670 2.338138 2.282337 43 1 0 3.104590 -1.445437 3.197560 44 1 0 -2.617186 4.566072 -1.130041 45 1 0 5.127235 -0.977047 2.281004 46 1 0 3.098158 -0.075227 -1.402125 47 1 0 7.255155 -0.238563 1.301772 48 1 0 5.246859 0.665924 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457566 0.000000 3 F 8.784484 4.697074 0.000000 4 O 4.674966 4.289107 6.324009 0.000000 5 N 5.155357 3.642759 6.245107 2.954563 0.000000 6 N 2.575860 5.337995 8.756421 3.149225 4.802190 7 N 6.021777 4.783935 6.616469 2.806755 1.362279 8 N 7.242197 5.020500 6.470790 4.819633 2.199063 9 N 9.388164 12.862906 15.851599 9.567675 11.047239 10 C 3.913737 2.906323 5.694551 1.413687 2.498436 11 C 2.854353 3.110371 6.392894 2.404877 3.867848 12 C 3.743288 2.972523 6.414673 2.420162 1.457454 13 C 5.060675 2.381942 4.152078 2.432487 2.948429 14 C 3.922588 4.126602 6.419978 2.829401 5.063887 15 C 1.768499 4.155880 7.867702 3.051568 4.330733 16 C 5.261358 1.363008 3.601370 3.752307 3.506990 17 C 6.304470 3.629592 3.624829 2.762172 3.700681 18 C 2.554217 6.269519 10.021437 4.438885 5.672151 19 C 6.561735 2.344076 2.353298 4.887277 4.552739 20 C 7.443154 4.124157 2.363614 4.154456 4.703511 21 C 6.040741 3.852517 6.157219 4.231518 1.348350 22 C 1.725421 6.026366 10.193865 5.194651 5.923445 23 C 7.528227 3.603187 1.347453 5.014518 5.039108 24 C 4.000363 7.645579 11.182519 5.224108 6.603769 25 C 7.163259 5.423255 6.704739 4.054561 2.099988 26 C 4.729097 8.739238 12.489297 6.597839 7.739317 27 C 4.998042 8.070468 11.126636 4.928807 6.659683 28 C 6.106560 10.013461 13.596020 7.515097 8.744660 29 C 6.318790 9.433644 12.350877 6.095806 7.801792 30 C 6.798241 10.333810 13.540954 7.306330 8.779797 31 C 8.226543 11.725268 14.803651 8.529983 10.010780 32 H 2.780858 2.353666 6.086629 3.314588 4.138787 33 H 3.351904 3.896300 7.469959 2.606864 2.077618 34 H 3.478413 2.310717 6.369318 3.366454 2.063602 35 H 4.396068 4.981463 6.980450 2.540940 5.224348 36 H 4.792159 3.946025 5.489969 3.113942 5.218877 37 H 3.806423 4.633735 7.103603 3.859610 5.974479 38 H 5.276018 4.629980 6.438374 0.978157 2.462052 39 H 6.520615 4.506283 4.508743 2.339903 3.893332 40 H 6.955257 2.578507 2.616222 5.859022 5.251826 41 H 8.399978 5.207719 2.603164 4.774827 5.498985 42 H 5.943780 3.474258 6.167600 4.903226 2.136897 43 H 2.457793 6.838915 11.153082 6.242432 6.757211 44 H 8.098457 6.428123 7.214897 4.653269 3.141502 45 H 4.459626 8.715967 12.724774 7.100416 7.999702 46 H 4.926664 7.452109 10.206572 3.994629 5.999598 47 H 6.805866 10.871008 14.588052 8.555679 9.653754 48 H 7.141063 9.908687 12.471258 6.240768 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642139 12.615646 0.000000 10 C 3.241516 3.009681 4.532242 10.400035 0.000000 11 C 2.504530 4.492446 5.983149 10.077436 1.572582 12 C 3.570176 2.446446 3.625767 10.411324 1.555437 13 C 4.693647 3.474141 4.460138 11.857899 1.542538 14 C 3.050991 5.430211 7.080511 10.145192 2.570352 15 C 1.298427 4.924516 6.527892 8.895485 2.577040 16 C 5.538373 4.359453 4.739064 12.953580 2.585482 17 C 5.533403 3.768992 4.793823 12.268273 2.560018 18 C 1.384441 6.012522 7.770603 6.883894 4.468702 19 C 6.874404 5.290689 5.302358 14.259850 3.879735 20 C 6.870981 4.801301 5.348172 13.630024 3.857805 21 C 6.051686 2.209457 1.326262 12.223772 3.629637 22 C 2.320325 6.532478 7.996600 7.796694 4.857186 23 C 7.427017 5.450251 5.564804 14.544841 4.347098 24 C 2.462242 6.700537 8.589665 5.409710 5.570162 25 C 6.402061 1.327313 1.358541 11.662811 4.163405 26 C 3.756078 7.885375 9.661413 4.843462 6.865989 27 C 2.839147 6.478369 8.550175 4.846444 5.619296 28 C 4.892883 8.727889 10.568909 3.518430 7.961457 29 C 4.227273 7.475805 9.559910 3.520946 6.910825 30 C 5.089623 8.551539 10.529253 2.596307 7.988913 31 C 6.487794 9.674391 11.654791 1.164033 9.306513 32 H 3.334805 5.009846 6.144699 10.967222 2.150545 33 H 2.937442 2.743819 4.173472 9.426984 2.165717 34 H 4.051306 3.318353 3.932517 11.096051 2.198730 35 H 2.827603 5.330976 7.220700 9.365193 2.846586 36 H 4.087762 5.565711 7.049366 11.111075 2.785709 37 H 3.283500 6.432210 8.037998 10.195574 3.518494 38 H 3.791748 1.953775 4.091989 9.705736 1.947464 39 H 5.313830 3.614352 5.023478 11.576258 2.721010 40 H 7.600912 6.122084 5.853158 15.093024 4.741137 41 H 7.618107 5.378653 5.937724 14.050939 4.728059 42 H 6.403147 3.239101 2.152896 12.836434 4.033930 43 H 3.363211 7.399823 8.747864 7.766867 5.879753 44 H 7.109322 2.106054 2.153127 11.815315 5.000952 45 H 4.119031 8.312109 9.931711 5.643785 7.164693 46 H 2.457034 5.730460 7.888757 5.664870 4.831871 47 H 5.859347 9.679999 11.443507 3.498818 8.942890 48 H 4.855039 7.596820 9.742409 3.503369 7.229707 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924851 3.897258 2.497874 0.000000 16 C 3.175925 3.117799 1.398045 3.853120 4.508250 17 C 3.587690 3.661123 1.400493 3.653435 4.948150 18 C 3.693383 4.463463 5.945569 4.303657 2.231895 19 C 4.457542 4.424159 2.458007 4.874756 5.847793 20 C 4.763358 4.828568 2.447246 4.711101 6.200494 21 C 4.941910 2.548094 3.665132 6.171528 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091759 5.111414 2.804633 5.212388 6.554948 24 C 4.958616 5.569067 7.078231 5.360967 3.596195 25 C 5.686902 3.496407 4.291713 6.627775 6.184760 26 C 6.194853 6.717957 8.379650 6.637384 4.749030 27 C 5.235701 5.800069 7.084981 5.411794 4.131518 28 C 7.387084 7.837550 9.481630 7.716453 5.997692 29 C 6.600335 7.063854 8.354748 6.686939 5.520033 30 C 7.569652 7.996589 9.478831 7.745894 6.328445 31 C 8.946678 9.316519 10.778638 9.055797 7.742063 32 H 1.093561 2.836904 2.640371 2.156712 2.111292 33 H 2.804313 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839057 4.260862 3.141259 35 H 2.173296 4.203744 3.569626 1.090481 2.757896 36 H 2.180747 4.267428 2.727674 1.092715 3.453360 37 H 2.171391 4.724918 4.037386 1.093349 2.723348 38 H 3.237059 2.423142 2.761007 3.798056 3.772363 39 H 3.776801 3.894179 2.133264 3.661268 4.979692 40 H 5.166469 5.106200 3.433351 5.650706 6.483470 41 H 5.647085 5.736936 3.432412 5.415957 7.060478 42 H 5.131155 2.887205 3.962614 6.447265 5.649759 43 H 4.968757 5.514323 7.241447 5.806995 3.512378 44 H 6.537301 4.480264 5.094924 7.347581 7.024067 45 H 6.384089 6.907953 8.652036 6.940990 4.881741 46 H 4.579950 5.191974 6.236120 4.654888 3.720346 47 H 8.327717 8.744603 10.467182 8.689969 6.895537 48 H 7.060014 7.484299 8.597903 7.016963 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671281 6.867360 0.000000 19 C 1.387590 2.790724 8.033397 0.000000 20 C 2.761474 1.394661 8.202426 2.429778 0.000000 21 C 3.805967 4.352052 6.840913 4.573866 5.043300 22 C 6.693519 7.347583 1.374771 8.044515 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943450 7.846116 1.474391 9.299758 9.217424 25 C 4.956718 4.416595 7.272381 5.641798 5.158805 26 C 9.162214 9.209604 2.517896 10.531429 10.576829 27 C 8.138300 7.622367 2.489576 9.448141 8.999709 28 C 10.356824 10.203588 3.790191 11.719902 11.585266 29 C 9.459660 8.791337 3.771811 10.753247 10.159610 30 C 10.498890 10.024482 4.287609 11.829377 11.404261 31 C 11.845392 11.243230 5.719867 13.162131 12.614297 32 H 2.750430 3.859998 4.323019 3.979180 4.826945 33 H 4.150021 4.513187 3.632500 5.486131 5.771245 34 H 2.901646 4.138217 4.797315 4.180583 5.133439 35 H 4.585687 3.871398 4.122720 5.609736 5.026209 36 H 3.396506 3.027141 5.370724 4.181600 3.873810 37 H 4.567150 4.653690 4.315415 5.530935 5.601408 38 H 4.050257 2.937791 4.959921 5.113318 4.262221 39 H 3.355468 1.083154 6.668388 3.873819 2.151029 40 H 2.155724 3.873639 8.677646 1.082972 3.415620 41 H 3.845198 2.168398 8.976614 3.404551 1.083821 42 H 3.727551 4.830873 7.113643 4.420534 5.399410 43 H 7.614360 8.389063 2.218597 8.953248 9.637652 44 H 5.848143 4.977500 7.979148 6.432616 5.630209 45 H 9.289885 9.603795 2.749821 10.659560 10.943630 46 H 7.373701 6.661042 2.676363 8.640324 8.028301 47 H 11.289496 11.234503 4.665269 12.660530 12.614381 48 H 9.794320 8.868660 4.638838 11.035014 10.205907 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118676 8.891059 0.000000 24 C 7.808637 2.546142 9.845986 0.000000 25 C 2.096542 7.723288 5.706246 7.934621 0.000000 26 C 8.868902 3.039610 11.152164 1.406588 9.066580 27 C 7.936450 3.785973 9.804183 1.406209 7.702216 28 C 9.889237 4.425659 12.257750 2.431607 9.869667 29 C 9.059493 4.970884 11.040492 2.431449 8.628071 30 C 9.982954 5.237014 12.215379 2.813406 9.676563 31 C 11.200052 6.645680 13.488129 4.245679 10.739966 32 H 4.987353 4.229477 4.849474 5.704779 6.083191 33 H 3.211531 3.872681 6.152165 4.639157 3.882418 34 H 2.657685 4.647858 5.123989 6.047185 4.151558 35 H 6.444109 4.884759 5.766851 4.929725 6.572527 36 H 6.206065 5.795437 4.357347 6.425141 6.646278 37 H 7.052036 4.632483 5.965931 5.385467 7.644046 38 H 3.708982 5.719585 5.165681 5.633070 3.180315 39 H 4.731568 7.338957 3.378339 7.478508 4.354879 40 H 5.081554 8.537149 2.164755 10.008278 6.384882 41 H 5.827946 9.486185 2.145993 9.897112 5.629571 42 H 1.080824 6.995113 5.199186 8.199056 3.155421 43 H 7.676026 1.079824 9.863062 2.953294 8.538022 44 H 3.141000 8.543583 6.308608 8.499118 1.081058 45 H 9.046953 2.742925 11.397138 2.166785 9.472263 46 H 7.318743 4.048894 8.898946 2.148982 6.977417 47 H 10.750847 5.085910 13.248461 3.414307 10.791196 48 H 9.363731 5.911746 11.191095 3.414182 8.700798 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155049 8.101101 7.537015 8.417767 33 H 5.737447 4.919931 6.828966 6.155815 7.016898 34 H 7.088861 6.485725 8.300273 7.790073 8.618192 35 H 6.265281 4.727597 7.209816 5.916485 7.067705 36 H 7.719060 6.400108 8.782357 7.643938 8.757383 37 H 6.542037 5.591760 7.647040 6.848298 7.788461 38 H 6.968469 5.261109 7.813466 6.331199 7.543017 39 H 8.871376 7.075482 9.757767 8.151978 9.444731 40 H 11.180743 10.266059 12.418299 11.598644 12.618267 41 H 11.281341 9.550907 12.218199 10.634150 11.930899 42 H 9.191281 8.490181 10.293100 9.670363 10.518890 43 H 2.930772 4.329798 4.270004 5.333144 5.316474 44 H 9.628207 8.115888 10.317744 8.917096 9.997345 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268789 0.000000 34 H 9.977621 2.631075 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763529 0.000000 36 H 10.040747 2.504037 4.731508 4.558129 1.775899 37 H 9.103284 2.482566 4.865172 4.903079 1.774250 38 H 8.706563 4.050765 2.605248 3.473453 3.495098 39 H 10.594635 4.317731 4.553262 4.597394 3.562729 40 H 13.977862 4.505855 6.160830 4.659629 6.480033 41 H 13.078850 5.804856 6.626886 6.134026 5.586666 42 H 11.782961 4.949541 3.596886 2.559688 6.876189 43 H 6.654801 5.163668 4.723464 5.438740 5.937391 44 H 10.961328 7.016724 4.777739 5.204023 7.174054 45 H 4.590678 6.867139 5.949214 7.117099 6.727762 46 H 4.607560 5.584858 4.428641 5.976758 3.873337 47 H 2.679847 8.980374 7.719570 9.141887 8.228060 48 H 2.681615 8.062938 6.639378 8.306989 6.133094 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832116 0.000000 39 H 3.170384 4.718246 2.451181 0.000000 40 H 4.986716 6.178159 6.089544 4.956700 0.000000 41 H 4.538087 6.305109 4.812210 2.502809 4.302947 42 H 6.468260 7.227326 4.536302 5.386982 4.711021 43 H 6.827228 5.587349 6.720149 8.402120 9.377401 44 H 7.336346 8.394758 3.707970 4.753267 7.210387 45 H 8.027530 6.749963 7.501750 9.376941 11.219737 46 H 5.571625 4.981965 4.346263 6.057630 9.511350 47 H 9.767197 8.559510 8.845138 10.815285 13.320736 48 H 7.890359 7.263284 6.407503 8.122926 11.938899 41 42 43 44 45 41 H 0.000000 42 H 6.272909 0.000000 43 H 10.532546 7.670423 0.000000 44 H 5.916965 4.170808 9.359759 0.000000 45 H 11.718435 9.246633 2.269484 10.116198 0.000000 46 H 8.533438 7.937060 4.799439 7.367554 4.300682 47 H 13.268801 11.107418 4.719931 11.245504 2.456074 48 H 10.577518 10.065131 6.354234 8.869406 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693692 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063970616 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2155 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3227 2909. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000001148 -0.000000724 2 9 -0.000000045 -0.000001236 0.000000135 3 9 0.000000170 0.000000029 -0.000000055 4 8 -0.000000358 0.000000237 0.000000368 5 7 0.000000194 -0.000000963 0.000001287 6 7 -0.000000010 0.000000097 -0.000000503 7 7 -0.000000683 0.000000181 0.000001863 8 7 -0.000000119 -0.000000479 0.000001638 9 7 -0.000000189 0.000001513 0.000000068 10 6 0.000000082 0.000000000 0.000000076 11 6 0.000000174 -0.000000243 -0.000000655 12 6 -0.000000014 -0.000000418 0.000000525 13 6 0.000000160 -0.000000057 -0.000000251 14 6 0.000000231 0.000000430 -0.000001027 15 6 0.000000193 -0.000000401 -0.000000827 16 6 -0.000000083 -0.000000508 -0.000000638 17 6 -0.000000038 0.000000459 0.000000242 18 6 0.000000127 -0.000000397 -0.000000560 19 6 0.000000079 -0.000000572 -0.000000175 20 6 -0.000000030 0.000000497 0.000000138 21 6 -0.000000084 -0.000000998 0.000001273 22 6 0.000000205 -0.000000761 -0.000000698 23 6 -0.000000079 -0.000000064 -0.000000084 24 6 0.000000050 0.000000116 -0.000000444 25 6 -0.000000550 0.000000430 0.000001588 26 6 0.000000137 -0.000000108 -0.000000511 27 6 -0.000000053 0.000000749 -0.000000196 28 6 0.000000092 0.000000257 -0.000000438 29 6 -0.000000106 0.000001094 -0.000000066 30 6 -0.000000034 0.000000833 -0.000000120 31 6 -0.000000147 0.000001212 -0.000000020 32 1 0.000000346 -0.000000601 -0.000000849 33 1 -0.000000018 -0.000000548 0.000000547 34 1 0.000000184 -0.000000976 0.000000252 35 1 0.000000110 0.000000753 -0.000000957 36 1 0.000000177 0.000000463 -0.000001081 37 1 0.000000298 0.000000221 -0.000001543 38 1 -0.000000315 0.000000361 0.000000697 39 1 -0.000000071 0.000000953 0.000000189 40 1 0.000000153 -0.000000983 -0.000000310 41 1 -0.000000136 0.000000924 0.000000174 42 1 -0.000000092 -0.000001416 0.000001332 43 1 0.000000272 -0.000001138 -0.000000762 44 1 -0.000000477 0.000000291 0.000002263 45 1 0.000000187 -0.000000609 -0.000000646 46 1 -0.000000089 0.000000914 -0.000000135 47 1 0.000000060 0.000000043 -0.000000463 48 1 -0.000000184 0.000001568 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000976 RMS 0.000000143 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -4.91D-11 DEPred=-2.78D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.28242715D-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= 1.45795138D-03 Quartic linear search produced a step of -0.16160. Iteration 1 RMS(Cart)= 0.00002196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 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1.87838 -0.00000 -0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 -0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 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-0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13688 D102 0.01121 0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 -0.00000 0.00000 -0.00000 -0.00000 0.00380 D104 -3.13129 0.00000 0.00000 -0.00001 -0.00001 -3.13130 D105 3.13760 -0.00000 -0.00000 0.00000 0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 0.00000 0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 0.00000 0.00000 -0.00310 D108 3.14051 0.00000 -0.00000 0.00000 0.00000 3.14052 D109 -0.00196 0.00000 -0.00000 0.00000 0.00000 -0.00196 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14047 D111 3.13323 0.00000 -0.00000 0.00001 0.00000 3.13324 D112 -0.00527 -0.00000 -0.00000 0.00000 0.00000 -0.00526 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 0.00000 3.13788 D120 -0.00263 -0.00000 -0.00000 0.00000 0.00000 -0.00262 D121 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.612891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798357 2.573580 2 9 0 -3.572330 -1.095915 1.759670 3 9 0 -7.055166 -1.116393 -1.391826 4 8 0 -0.881669 0.251766 -1.296566 5 7 0 -2.100856 2.061812 0.695106 6 7 0 1.546228 -1.029830 0.246293 7 7 0 -1.783317 2.763935 -0.428279 8 7 0 -3.431112 3.812778 0.715495 9 7 0 8.647339 1.037883 -1.643439 10 6 0 -1.568007 -0.225722 -0.156630 11 6 0 -0.895569 -1.586827 0.253532 12 6 0 -1.421186 0.808177 0.996142 13 6 0 -3.056809 -0.467985 -0.479436 14 6 0 -0.814546 -2.554456 -0.941486 15 6 0 0.474556 -1.415544 0.869719 16 6 0 -3.985493 -0.887742 0.477582 17 6 0 -3.549156 -0.280402 -1.777044 18 6 0 2.658454 -1.001107 1.070188 19 6 0 -5.327565 -1.112578 0.206106 20 6 0 -4.888653 -0.493068 -2.102006 21 6 0 -3.084918 2.704283 1.356089 22 6 0 2.416299 -1.385658 2.367677 23 6 0 -5.756783 -0.905715 -1.099515 24 6 0 3.951661 -0.572755 0.506307 25 6 0 -2.611845 3.799157 -0.368133 26 6 0 5.139236 -0.613940 1.258942 27 6 0 4.010820 -0.107352 -0.819334 28 6 0 6.345886 -0.201090 0.711896 29 6 0 5.213358 0.307371 -1.376628 30 6 0 6.392703 0.264635 -0.614114 31 6 0 7.636223 0.691130 -1.182594 32 1 0 -1.540983 -2.026108 1.019266 33 1 0 -0.359500 1.019326 1.139401 34 1 0 -1.841203 0.425649 1.925555 35 1 0 -0.158877 -2.148432 -1.712454 36 1 0 -1.805015 -2.721170 -1.371840 37 1 0 -0.415319 -3.518360 -0.614502 38 1 0 -1.052805 1.212439 -1.364468 39 1 0 -2.850145 0.033526 -2.542586 40 1 0 -6.007880 -1.435807 0.984259 41 1 0 -5.258285 -0.344613 -3.109975 42 1 0 -3.504657 2.338143 2.282340 43 1 0 3.104595 -1.445475 3.197551 44 1 0 -2.617157 4.566078 -1.130033 45 1 0 5.127222 -0.976977 2.281025 46 1 0 3.098161 -0.075285 -1.402144 47 1 0 7.255138 -0.238488 1.301791 48 1 0 5.246858 0.665875 -2.399704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784494 4.697073 0.000000 4 O 4.674970 4.289112 6.324002 0.000000 5 N 5.155370 3.642770 6.245115 2.954563 0.000000 6 N 2.575860 5.338006 8.756421 3.149220 4.802177 7 N 6.021789 4.783946 6.616477 2.806757 1.362279 8 N 7.242213 5.020509 6.470803 4.819632 2.199063 9 N 9.388164 12.862914 15.851590 9.567669 11.047213 10 C 3.913743 2.906329 5.694552 1.413687 2.498438 11 C 2.854353 3.110385 6.392899 2.404875 3.867851 12 C 3.743301 2.972535 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948435 14 C 3.922583 4.126616 6.419982 2.829394 5.063888 15 C 1.768499 4.155895 7.867706 3.051567 4.330732 16 C 5.261371 1.363008 3.601369 3.752306 3.506999 17 C 6.304472 3.629593 3.624828 2.762164 3.700684 18 C 2.554217 6.269533 10.021439 4.438884 5.672141 19 C 6.561749 2.344075 2.353298 4.887274 4.552749 20 C 7.443159 4.124157 2.363614 4.154448 4.703516 21 C 6.040758 3.852526 6.157230 4.231516 1.348350 22 C 1.725421 6.026384 10.193872 5.194654 5.923448 23 C 7.528237 3.603186 1.347453 5.014512 5.039116 24 C 4.000363 7.645590 11.182517 5.224104 6.603752 25 C 7.163273 5.423265 6.704751 4.054563 2.099989 26 C 4.729097 8.739245 12.489294 6.597830 7.739282 27 C 4.998043 8.070482 11.126633 4.928810 6.659684 28 C 6.106560 10.013468 13.596015 7.515088 8.744624 29 C 6.318790 9.433657 12.350872 6.095806 7.801786 30 C 6.798242 10.333819 13.540947 7.306325 8.779774 31 C 8.226544 11.725276 14.803643 8.529978 10.010756 32 H 2.780857 2.353684 6.086638 3.314586 4.138795 33 H 3.351916 3.896312 7.469963 2.606865 2.077617 34 H 3.478429 2.310731 6.369327 3.366453 2.063602 35 H 4.396063 4.981475 6.980453 2.540933 5.224345 36 H 4.792155 3.946037 5.489973 3.113933 5.218879 37 H 3.806415 4.633751 7.103609 3.859604 5.974481 38 H 5.276025 4.629983 6.438366 0.978157 2.462050 39 H 6.520613 4.506284 4.508743 2.339892 3.893332 40 H 6.955275 2.578506 2.616222 5.859019 5.251837 41 H 8.399981 5.207719 2.603164 4.774818 5.498989 42 H 5.943799 3.474265 6.167611 4.903224 2.136897 43 H 2.457793 6.838934 11.153091 6.242436 6.757219 44 H 8.098469 6.428134 7.214910 4.653272 3.141504 45 H 4.459626 8.715971 12.724773 7.100404 7.999655 46 H 4.926665 7.452127 10.206570 3.994641 5.999618 47 H 6.805867 10.871012 14.588047 8.555667 9.653708 48 H 7.141064 9.908702 12.471251 6.240773 8.094158 6 7 8 9 10 6 N 0.000000 7 N 5.092502 0.000000 8 N 6.960238 2.263519 0.000000 9 N 7.633631 10.642108 12.615609 0.000000 10 C 3.241512 3.009685 4.532245 10.400029 0.000000 11 C 2.504530 4.492449 5.983153 10.077435 1.572582 12 C 3.570166 2.446447 3.625768 10.411309 1.555438 13 C 4.693645 3.474149 4.460145 11.857893 1.542539 14 C 3.050993 5.430211 7.080514 10.145192 2.570351 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359462 4.739074 12.953579 2.585485 17 C 5.533396 3.768998 4.793830 12.268261 2.560016 18 C 1.384441 6.012510 7.770593 6.883894 4.468700 19 C 6.874408 5.290699 5.302371 14.259847 3.879737 20 C 6.870976 4.801307 5.348182 13.630010 3.857804 21 C 6.051674 2.209456 1.326262 12.223744 3.629637 22 C 2.320324 6.532478 7.996603 7.796695 4.857188 23 C 7.427016 5.450259 5.564817 14.544833 4.347098 24 C 2.462242 6.700517 8.589645 5.409710 5.570158 25 C 6.402047 1.327313 1.358541 11.662772 4.163410 26 C 3.756079 7.885334 9.661368 4.843462 6.865979 27 C 2.839145 6.478367 8.550174 4.846444 5.619298 28 C 4.892884 8.727847 10.568861 3.518430 7.961448 29 C 4.227272 7.475797 9.559902 3.520946 6.910825 30 C 5.089623 8.551511 10.529222 2.596307 7.988908 31 C 6.487794 9.674361 11.654756 1.164033 9.306508 32 H 3.334805 5.009853 6.144709 10.967222 2.150547 33 H 2.937428 2.743818 4.173472 9.426967 2.165717 34 H 4.051299 3.318354 3.932518 11.096038 2.198731 35 H 2.827603 5.330972 7.220698 9.365191 2.846586 36 H 4.087763 5.565712 7.049371 11.111073 2.785708 37 H 3.283506 6.432210 8.038002 10.195579 3.518494 38 H 3.791740 1.953775 4.091987 9.705724 1.947463 39 H 5.313819 3.614354 5.023481 11.576241 2.721006 40 H 7.600918 6.122094 5.853171 15.093025 4.741139 41 H 7.618100 5.378658 5.937733 14.050922 4.728057 42 H 6.403137 3.239100 2.152896 12.836410 4.033930 43 H 3.363211 7.399828 8.747873 7.766870 5.879757 44 H 7.109306 2.106054 2.153127 11.815270 5.000957 45 H 4.119034 8.312058 9.931652 5.643785 7.164680 46 H 2.457031 5.730481 7.888779 5.664870 4.831880 47 H 5.859348 9.679946 11.443445 3.498818 8.942877 48 H 4.855037 7.596824 9.742414 3.503369 7.229711 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097514 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117806 1.398046 3.853128 4.508257 17 C 3.587689 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463458 5.945569 4.303657 2.231895 19 C 4.457549 4.424167 2.458007 4.874763 5.847801 20 C 4.763359 4.828570 2.447246 4.711101 6.200494 21 C 4.941914 2.548095 3.665137 6.171530 5.466204 22 C 3.934279 4.628209 6.237234 4.770221 2.452578 23 C 5.091763 5.111420 2.804633 5.212391 6.554952 24 C 4.958616 5.569057 7.078228 5.360968 3.596195 25 C 5.686906 3.496409 4.291723 6.627776 6.184760 26 C 6.194855 6.717932 8.379643 6.637394 4.749031 27 C 5.235699 5.800072 7.084982 5.411783 4.131516 28 C 7.387085 7.837526 9.481623 7.716462 5.997692 29 C 6.600333 7.063853 8.354747 6.686930 5.520032 30 C 7.569652 7.996575 9.478826 7.745895 6.328445 31 C 8.946677 9.316504 10.778633 9.055797 7.742063 32 H 1.093561 2.836910 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160418 2.587851 34 H 2.782076 1.089290 2.839061 4.260866 3.141261 35 H 2.173296 4.203742 3.569628 1.090481 2.757894 36 H 2.180747 4.267429 2.727676 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723348 38 H 3.237057 2.423140 2.761003 3.798049 3.772362 39 H 3.776797 3.894176 2.133264 3.661262 4.979686 40 H 5.166478 5.106209 3.433352 5.650716 6.483480 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131159 2.887205 3.962617 6.447269 5.649761 43 H 4.968756 5.514331 7.241451 5.806990 3.512378 44 H 6.537305 4.480266 5.094934 7.347582 7.024065 45 H 6.384094 6.907919 8.652027 6.941010 4.881744 46 H 4.579946 5.191991 6.236125 4.654865 3.720343 47 H 8.327719 8.744571 10.467172 8.689983 6.895538 48 H 7.060010 7.484305 8.597904 7.016948 6.147869 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867356 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805976 4.352055 6.840905 4.573877 5.043307 22 C 6.693529 7.347582 1.374771 8.044525 8.610291 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299761 9.217418 25 C 4.956729 4.416603 7.272369 5.641811 5.158815 26 C 9.162214 9.209594 2.517897 10.531430 10.576821 27 C 8.138306 7.622362 2.489576 9.448145 8.999703 28 C 10.356823 10.203576 3.790191 11.719901 11.585256 29 C 9.459664 8.791329 3.771811 10.753248 10.159602 30 C 10.498891 10.024472 4.287609 11.829376 11.404250 31 C 11.845392 11.243218 5.719867 13.162129 12.614284 32 H 2.750441 3.860000 4.323019 3.979191 4.826949 33 H 4.150028 4.513186 3.632491 5.486138 5.771246 34 H 2.901656 4.138219 4.797311 4.180594 5.133444 35 H 4.585694 3.871396 4.122718 5.609742 5.026208 36 H 3.396513 3.027139 5.370724 4.181607 3.873810 37 H 4.567159 4.653688 4.315417 5.530944 5.601408 38 H 4.050255 2.937782 4.959917 5.113314 4.262212 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727558 4.830875 7.113638 4.420545 5.399416 43 H 7.614371 8.389064 2.218598 8.953261 9.637655 44 H 5.848155 4.977510 7.979135 6.432628 5.630221 45 H 9.289884 9.603784 2.749822 10.659560 10.943622 46 H 7.373710 6.661040 2.676362 8.640330 8.028297 47 H 11.289493 11.234490 4.665269 12.660528 12.614369 48 H 9.794325 8.868654 4.638838 11.035015 10.205898 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 5.118686 8.891065 0.000000 24 C 7.808620 2.546142 9.845984 0.000000 25 C 2.096542 7.723289 5.706258 7.934599 0.000000 26 C 8.868864 3.039609 11.152160 1.406588 9.066534 27 C 7.936452 3.785974 9.804181 1.406209 7.702213 28 C 9.889198 4.425659 12.257744 2.431607 9.869618 29 C 9.059488 4.970885 11.040488 2.431450 8.628061 30 C 9.982929 5.237015 12.215373 2.813406 9.676530 31 C 11.200026 6.645681 13.488122 4.245679 10.739929 32 H 4.987363 4.229477 4.849483 5.704778 6.083201 33 H 3.211532 3.872683 6.152169 4.639142 3.882419 34 H 2.657685 4.647863 5.123998 6.047176 4.151560 35 H 6.444107 4.884754 5.766853 4.929724 6.572524 36 H 6.206069 5.795435 4.357351 6.425141 6.646282 37 H 7.052041 4.632480 5.965936 5.385472 7.644048 38 H 3.708978 5.719589 5.165674 5.633062 3.180314 39 H 4.731568 7.338951 3.378339 7.478495 4.354884 40 H 5.081566 8.537163 2.164755 10.008284 6.384894 41 H 5.827951 9.486184 2.145993 9.897103 5.629580 42 H 1.080824 6.995120 5.199196 8.199042 3.155421 43 H 7.676037 1.079824 9.863069 2.953295 8.538029 44 H 3.141001 8.543583 6.308621 8.499093 1.081058 45 H 9.046901 2.742923 11.397135 2.166786 9.472204 46 H 7.318765 4.048896 8.898945 2.148982 6.977438 47 H 10.750796 5.085909 13.248455 3.414307 10.791134 48 H 9.363738 5.911748 11.191091 3.414182 8.700801 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429626 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832056 6.155046 8.101103 7.537012 8.417767 33 H 5.737416 4.919934 6.828937 6.155813 7.016881 34 H 7.088839 6.485729 8.300252 7.790073 8.618181 35 H 6.265290 4.727583 7.209823 5.916473 7.067704 36 H 7.719070 6.400097 8.782365 7.643928 8.757383 37 H 6.542058 5.591747 7.647058 6.848288 7.788466 38 H 6.968451 5.261114 7.813448 6.331200 7.543006 39 H 8.871361 7.075471 9.757750 8.151965 9.444716 40 H 11.180747 10.266065 12.418302 11.598648 12.618271 41 H 11.281330 9.550897 12.218186 10.634137 11.930885 42 H 9.191247 8.490184 10.293065 9.670360 10.518869 43 H 2.930770 4.329801 4.270004 5.333147 5.316476 44 H 9.628157 8.115883 10.317690 8.917082 9.997307 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878397 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332525 3.268792 0.000000 34 H 9.977609 2.631085 1.779306 0.000000 35 H 8.313089 3.063898 4.267085 4.763531 0.000000 36 H 10.040746 2.504038 4.731506 4.558135 1.775899 37 H 9.103288 2.482565 4.865170 4.903085 1.774250 38 H 8.706552 4.050764 2.605249 3.473451 3.495090 39 H 10.594619 4.317730 4.553256 4.597392 3.562722 40 H 13.977863 4.505868 6.160839 4.659641 6.480041 41 H 13.078834 5.804859 6.626885 6.134029 5.586662 42 H 11.782938 4.949552 3.596887 2.559689 6.876189 43 H 6.654803 5.163667 4.723471 5.438749 5.937385 44 H 10.961286 7.016733 4.777739 5.204025 7.174050 45 H 4.590678 6.867144 5.949172 7.117068 6.727779 46 H 4.607560 5.584854 4.428662 5.976774 3.873309 47 H 2.679847 8.980376 7.719533 9.141859 8.228072 48 H 2.681615 8.062935 6.639386 8.306996 6.133075 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004891 4.832110 0.000000 39 H 3.170378 4.718239 2.451169 0.000000 40 H 4.986726 6.178171 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812200 2.502809 4.302947 42 H 6.468265 7.227332 4.536298 5.386981 4.711034 43 H 6.827225 5.587342 6.720156 8.402116 9.377417 44 H 7.336349 8.394760 3.707971 4.753274 7.210399 45 H 8.027548 6.749997 7.501725 9.376925 11.219742 46 H 5.571602 4.981935 4.346282 6.057623 9.511358 47 H 9.767210 8.559536 8.845114 10.815266 13.320738 48 H 7.890342 7.263265 6.407511 8.122915 11.938903 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532546 7.670436 0.000000 44 H 5.916976 4.170808 9.359764 0.000000 45 H 11.718426 9.246586 2.269478 10.116134 0.000000 46 H 8.533429 7.937082 4.799443 7.367574 4.300682 47 H 13.268786 11.107371 4.719929 11.245436 2.456073 48 H 10.577504 10.065140 6.354238 8.869407 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482205 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3058197832 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2801 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000001105 -0.000000770 2 9 0.000000361 -0.000001043 -0.000000539 3 9 0.000000001 -0.000000007 -0.000000114 4 8 0.000000091 0.000000731 0.000000160 5 7 -0.000000380 -0.000000336 0.000000820 6 7 0.000000192 -0.000000044 -0.000000582 7 7 -0.000000021 -0.000000016 0.000001206 8 7 -0.000000424 -0.000000774 0.000002145 9 7 -0.000000161 0.000001519 0.000000063 10 6 0.000000002 -0.000000048 -0.000000138 11 6 0.000000111 -0.000000148 -0.000000557 12 6 -0.000000063 -0.000000688 0.000000509 13 6 -0.000000091 -0.000000091 0.000000341 14 6 0.000000144 0.000000317 -0.000001066 15 6 0.000000181 -0.000000392 -0.000000574 16 6 0.000000204 -0.000000594 0.000000060 17 6 -0.000000138 0.000000483 -0.000000060 18 6 0.000000143 -0.000000247 -0.000000613 19 6 0.000000159 -0.000000567 -0.000000198 20 6 -0.000000037 0.000000530 0.000000014 21 6 -0.000000278 -0.000000740 0.000001638 22 6 0.000000188 -0.000000790 -0.000000677 23 6 -0.000000075 -0.000000044 -0.000000059 24 6 0.000000048 0.000000155 -0.000000400 25 6 -0.000000240 -0.000000340 0.000001953 26 6 0.000000072 -0.000000239 -0.000000483 27 6 -0.000000067 0.000000806 -0.000000118 28 6 0.000000108 0.000000261 -0.000000329 29 6 -0.000000156 0.000001099 -0.000000167 30 6 -0.000000093 0.000000823 -0.000000133 31 6 -0.000000077 0.000001234 -0.000000060 32 1 0.000000094 -0.000000579 -0.000000750 33 1 -0.000000034 -0.000000591 0.000000504 34 1 -0.000000003 -0.000001084 0.000000374 35 1 0.000000078 0.000000759 -0.000000904 36 1 0.000000153 0.000000441 -0.000001092 37 1 0.000000280 0.000000252 -0.000001507 38 1 -0.000000137 0.000000585 0.000000588 39 1 -0.000000200 0.000000868 0.000000207 40 1 0.000000176 -0.000000978 -0.000000305 41 1 -0.000000136 0.000000939 0.000000143 42 1 -0.000000087 -0.000001351 0.000001219 43 1 0.000000265 -0.000001150 -0.000000742 44 1 -0.000000465 0.000000264 0.000002223 45 1 0.000000209 -0.000000583 -0.000000719 46 1 -0.000000080 0.000000898 -0.000000158 47 1 0.000000091 0.000000056 -0.000000442 48 1 -0.000000181 0.000001550 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000097 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.18D-12 DEPred=-6.61D-12 R= 4.81D-01 Trust test= 4.81D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.12473736D-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= 1.45795137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 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0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.155788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798313 2.573597 2 9 0 -3.572321 -1.095907 1.759669 3 9 0 -7.055160 -1.116415 -1.391825 4 8 0 -0.881662 0.251769 -1.296567 5 7 0 -2.100867 2.061815 0.695095 6 7 0 1.546231 -1.029831 0.246297 7 7 0 -1.783329 2.763935 -0.428293 8 7 0 -3.431132 3.812774 0.715475 9 7 0 8.647345 1.037869 -1.643441 10 6 0 -1.568005 -0.225717 -0.156632 11 6 0 -0.895567 -1.586819 0.253542 12 6 0 -1.421191 0.808186 0.996137 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814544 -2.554459 -0.941468 15 6 0 0.474557 -1.415530 0.869728 16 6 0 -3.985487 -0.887741 0.477580 17 6 0 -3.549153 -0.280411 -1.777049 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327558 -1.112584 0.206107 20 6 0 -4.888649 -0.493086 -2.102009 21 6 0 -3.084933 2.704285 1.356075 22 6 0 2.416298 -1.385622 2.367689 23 6 0 -5.756777 -0.905731 -1.099516 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611862 3.799153 -0.368152 26 6 0 5.139254 -0.614026 1.258915 27 6 0 4.010809 -0.107275 -0.819306 28 6 0 6.345905 -0.201178 0.711868 29 6 0 5.213348 0.307444 -1.376601 30 6 0 6.392707 0.264627 -0.614115 31 6 0 7.636229 0.691118 -1.182595 32 1 0 -1.540983 -2.026092 1.019278 33 1 0 -0.359507 1.019340 1.139399 34 1 0 -1.841209 0.425659 1.925551 35 1 0 -0.158877 -2.148441 -1.712440 36 1 0 -1.805013 -2.721179 -1.371818 37 1 0 -0.415314 -3.518358 -0.614475 38 1 0 -1.052802 1.212441 -1.364474 39 1 0 -2.850144 0.033515 -2.542593 40 1 0 -6.007871 -1.435813 0.984261 41 1 0 -5.258281 -0.344637 -3.109979 42 1 0 -3.504671 2.338145 2.282327 43 1 0 3.104590 -1.445416 3.197567 44 1 0 -2.617178 4.566069 -1.130056 45 1 0 5.127251 -0.977134 2.280972 46 1 0 3.098138 -0.075147 -1.402095 47 1 0 7.255170 -0.238643 1.301739 48 1 0 5.246837 0.666009 -2.399656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457574 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674963 4.289108 6.324008 0.000000 5 N 5.155355 3.642760 6.245111 2.954563 0.000000 6 N 2.575861 5.337999 8.756418 3.149221 4.802189 7 N 6.021774 4.783936 6.616473 2.806756 1.362279 8 N 7.242196 5.020500 6.470796 4.819633 2.199063 9 N 9.388163 12.862908 15.851591 9.567667 11.047230 10 C 3.913737 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110373 6.392894 2.404877 3.867848 12 C 3.743287 2.972525 6.414675 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432487 2.948430 14 C 3.922588 4.126602 6.419975 2.829402 5.063887 15 C 1.768499 4.155885 7.867702 3.051565 4.330732 16 C 5.261363 1.363008 3.601370 3.752307 3.506991 17 C 6.304470 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269525 10.021435 4.438881 5.672149 19 C 6.561741 2.344076 2.353298 4.887277 4.552742 20 C 7.443155 4.124157 2.363614 4.154454 4.703514 21 C 6.040740 3.852517 6.157224 4.231518 1.348350 22 C 1.725421 6.026373 10.193867 5.194647 5.923442 23 C 7.528231 3.603187 1.347453 5.014517 5.039111 24 C 4.000363 7.645583 11.182516 5.224102 6.603766 25 C 7.163257 5.423256 6.704745 4.054562 2.099988 26 C 4.729098 8.739251 12.489298 6.597842 7.739339 27 C 4.998042 8.070462 11.126626 4.928789 6.659651 28 C 6.106560 10.013472 13.596019 7.515098 8.744677 29 C 6.318789 9.433639 12.350866 6.095789 7.801761 30 C 6.798241 10.333813 13.540947 7.306323 8.779790 31 C 8.226542 11.725270 14.803643 8.529976 10.010772 32 H 2.780859 2.353668 6.086631 3.314588 4.138786 33 H 3.351900 3.896302 7.469960 2.606863 2.077618 34 H 3.478413 2.310720 6.369322 3.366453 2.063602 35 H 4.396069 4.981462 6.980444 2.540941 5.224348 36 H 4.792159 3.946022 5.489964 3.113946 5.218879 37 H 3.806423 4.633737 7.103602 3.859610 5.974479 38 H 5.276016 4.629980 6.438371 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339901 3.893333 40 H 6.955264 2.578507 2.616222 5.859021 5.251829 41 H 8.399979 5.207719 2.603165 4.774826 5.498988 42 H 5.943779 3.474257 6.167605 4.903225 2.136897 43 H 2.457794 6.838922 11.153084 6.242426 6.757205 44 H 8.098454 6.428124 7.214904 4.653270 3.141503 45 H 4.459626 8.715986 12.724779 7.100424 7.999744 46 H 4.926663 7.452095 10.206557 3.994599 5.999539 47 H 6.805867 10.871024 14.588054 8.555684 9.653784 48 H 7.141062 9.908677 12.471243 6.240746 8.094104 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642126 12.615633 0.000000 10 C 3.241514 3.009682 4.532242 10.400031 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570176 2.446446 3.625767 10.411318 1.555437 13 C 4.693645 3.474143 4.460139 11.857894 1.542538 14 C 3.050989 5.430213 7.080512 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538373 4.359455 4.739066 12.953577 2.585482 17 C 5.533398 3.768995 4.793826 12.268264 2.560017 18 C 1.384441 6.012518 7.770602 6.883894 4.468701 19 C 6.874404 5.290693 5.302362 14.259845 3.879736 20 C 6.870976 4.801305 5.348178 13.630013 3.857805 21 C 6.051686 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532473 7.996597 7.796694 4.857185 23 C 7.427014 5.450255 5.564810 14.544834 4.347098 24 C 2.462242 6.700532 8.589662 5.409710 5.570159 25 C 6.402059 1.327313 1.358541 11.662796 4.163406 26 C 3.756076 7.885394 9.661439 4.843463 6.865995 27 C 2.839149 6.478331 8.550136 4.846444 5.619282 28 C 4.892882 8.727904 10.568930 3.518430 7.961461 29 C 4.227274 7.475769 9.559872 3.520947 6.910813 30 C 5.089623 8.551528 10.529244 2.596307 7.988909 31 C 6.487794 9.674379 11.654779 1.164033 9.306509 32 H 3.334805 5.009846 6.144698 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426979 2.165716 34 H 4.051307 3.318353 3.932517 11.096048 2.198730 35 H 2.827602 5.330978 7.220700 9.365195 2.846586 36 H 4.087761 5.565716 7.049369 11.111077 2.785710 37 H 3.283498 6.432211 8.037999 10.195577 3.518495 38 H 3.791746 1.953776 4.091989 9.705728 1.947464 39 H 5.313824 3.614354 5.023481 11.576246 2.721010 40 H 7.600913 6.122087 5.853161 15.093022 4.741137 41 H 7.618101 5.378658 5.937730 14.050926 4.728059 42 H 6.403147 3.239101 2.152896 12.836428 4.033929 43 H 3.363212 7.399814 8.747857 7.766866 5.879750 44 H 7.109319 2.106054 2.153128 11.815297 5.000953 45 H 4.119028 8.312150 9.931763 5.643786 7.164705 46 H 2.457038 5.730393 7.888688 5.664870 4.831847 47 H 5.859345 9.680028 11.443545 3.498817 8.942899 48 H 4.855041 7.596763 9.742347 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175926 3.117801 1.398045 3.853118 4.508252 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457543 4.424162 2.458007 4.874753 5.847795 20 C 4.763358 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628203 6.237231 4.770224 2.452578 23 C 5.091759 5.111417 2.804633 5.212385 6.554949 24 C 4.958616 5.569066 7.078228 5.360965 3.596194 25 C 5.686902 3.496407 4.291716 6.627777 6.184760 26 C 6.194851 6.717974 8.379654 6.637370 4.749029 27 C 5.235702 5.800046 7.084970 5.411808 4.131518 28 C 7.387082 7.837564 9.481633 7.716443 5.997691 29 C 6.600336 7.063833 8.354736 6.686951 5.520033 30 C 7.569652 7.996585 9.478826 7.745895 6.328445 31 C 8.946677 9.316514 10.778633 9.055798 7.742063 32 H 1.093561 2.836903 2.640373 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782071 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569623 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724917 4.037386 1.093349 2.723346 38 H 3.237059 2.423142 2.761005 3.798057 3.772363 39 H 3.776801 3.894179 2.133264 3.661267 4.979690 40 H 5.166470 5.106203 3.433351 5.650703 6.483472 41 H 5.647084 5.736937 3.432412 5.415954 7.060476 42 H 5.131154 2.887204 3.962613 6.447264 5.649759 43 H 4.968757 5.514319 7.241446 5.806996 3.512378 44 H 6.537302 4.480264 5.094927 7.347583 7.024066 45 H 6.384085 6.907986 8.652045 6.940966 4.881738 46 H 4.579953 5.191930 6.236100 4.654917 3.720347 47 H 8.327714 8.744626 10.467188 8.689953 6.895535 48 H 7.060016 7.484265 8.597887 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867356 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805969 4.352054 6.840913 4.573870 5.043304 22 C 6.693522 7.347581 1.374771 8.044519 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943450 7.846110 1.474391 9.299758 9.217419 25 C 4.956721 4.416599 7.272378 5.641802 5.158811 26 C 9.162222 9.209604 2.517896 10.531435 10.576828 27 C 8.138292 7.622354 2.489575 9.448133 8.999696 28 C 10.356830 10.203586 3.790191 11.719906 11.585263 29 C 9.459652 8.791323 3.771811 10.753238 10.159597 30 C 10.498889 10.024474 4.287608 11.829374 11.404252 31 C 11.845390 11.243221 5.719866 13.162127 12.614287 32 H 2.750432 3.859999 4.323019 3.979182 4.826946 33 H 4.150023 4.513187 3.632499 5.486133 5.771246 34 H 2.901649 4.138218 4.797316 4.180587 5.133442 35 H 4.585684 3.871393 4.122719 5.609731 5.026203 36 H 3.396503 3.027141 5.370723 4.181595 3.873808 37 H 4.567150 4.653689 4.315412 5.530934 5.601407 38 H 4.050255 2.937787 4.959918 5.113316 4.262218 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727551 4.830874 7.113644 4.420536 5.399413 43 H 7.614363 8.389061 2.218597 8.953253 9.637651 44 H 5.848146 4.977505 7.979144 6.432620 5.630215 45 H 9.289898 9.603799 2.749820 10.659571 10.943632 46 H 7.373685 6.661022 2.676362 8.640309 8.028283 47 H 11.289506 11.234504 4.665269 12.660538 12.614380 48 H 9.794306 8.868641 4.638838 11.035000 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118681 8.891061 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706252 7.934616 0.000000 26 C 8.868928 3.039611 11.152166 1.406588 9.066603 27 C 7.936417 3.785971 9.804172 1.406209 7.702175 28 C 9.889258 4.425660 12.257750 2.431607 9.869685 29 C 9.059460 4.970882 11.040481 2.431449 8.628030 30 C 9.982947 5.237013 12.215373 2.813405 9.676551 31 C 11.200044 6.645679 13.488122 4.245679 10.739952 32 H 4.987352 4.229478 4.849476 5.704779 6.083191 33 H 3.211531 3.872677 6.152167 4.639156 3.882418 34 H 2.657685 4.647858 5.123993 6.047186 4.151559 35 H 6.444109 4.884759 5.766845 4.929724 6.572528 36 H 6.206066 5.795437 4.357343 6.425140 6.646283 37 H 7.052037 4.632482 5.965930 5.385465 7.644048 38 H 3.708981 5.719583 5.165679 5.633066 3.180315 39 H 4.731570 7.338953 3.378339 7.478500 4.354882 40 H 5.081557 8.537155 2.164755 10.008279 6.384885 41 H 5.827951 9.486183 2.145993 9.897104 5.629577 42 H 1.080824 6.995113 5.199190 8.199056 3.155421 43 H 7.676021 1.079824 9.863064 2.953294 8.538014 44 H 3.141000 8.543578 6.308614 8.499111 1.081058 45 H 9.047002 2.742928 11.397144 2.166785 9.472310 46 H 7.318683 4.048891 8.898930 2.148982 6.977345 47 H 10.750884 5.085912 13.248465 3.414307 10.791231 48 H 9.363679 5.911744 11.191080 3.414182 8.700733 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155051 8.101100 7.537016 8.417768 33 H 5.737468 4.919903 6.828982 6.155791 7.016894 34 H 7.088879 6.485705 8.300288 7.790054 8.618190 35 H 6.265267 4.727613 7.209805 5.916499 7.067706 36 H 7.719048 6.400121 8.782347 7.643950 8.757384 37 H 6.542016 5.591781 7.647023 6.848316 7.788462 38 H 6.968480 5.261085 7.813475 6.331177 7.543010 39 H 8.871373 7.075466 9.757762 8.151961 9.444720 40 H 11.180750 10.266052 12.418306 11.598637 12.618267 41 H 11.281336 9.550893 12.218193 10.634135 11.930888 42 H 9.191307 8.490150 10.293122 9.670334 10.518885 43 H 2.930775 4.329795 4.270006 5.333141 5.316472 44 H 9.628229 8.115844 10.317761 8.917051 9.997331 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268787 0.000000 34 H 9.977618 2.631073 1.779307 0.000000 35 H 8.313092 3.063898 4.267092 4.763529 0.000000 36 H 10.040748 2.504036 4.731509 4.558129 1.775899 37 H 9.103285 2.482567 4.865171 4.903078 1.774249 38 H 8.706556 4.050764 2.605250 3.473453 3.495098 39 H 10.594624 4.317732 4.553261 4.597395 3.562725 40 H 13.977860 4.505857 6.160833 4.659633 6.480029 41 H 13.078837 5.804857 6.626887 6.134028 5.586659 42 H 11.782955 4.949539 3.596886 2.559688 6.876188 43 H 6.654799 5.163669 4.723457 5.438738 5.937393 44 H 10.961312 7.016725 4.777739 5.204023 7.174055 45 H 4.590679 6.867135 5.949253 7.117133 6.727738 46 H 4.607560 5.584862 4.428589 5.976720 3.873372 47 H 2.679847 8.980372 7.719597 9.141912 8.228044 48 H 2.681615 8.062941 6.639341 8.306960 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170387 4.718246 2.451177 0.000000 40 H 4.986712 6.178159 6.089542 4.956700 0.000000 41 H 4.538085 6.305108 4.812207 2.502809 4.302947 42 H 6.468259 7.227325 4.536301 5.386982 4.711024 43 H 6.827229 5.587350 6.720144 8.402115 9.377408 44 H 7.336351 8.394760 3.707971 4.753271 7.210390 45 H 8.027507 6.749924 7.501772 9.376941 11.219751 46 H 5.571651 4.982007 4.346217 6.057607 9.511336 47 H 9.767181 8.559483 8.845154 10.815283 13.320746 48 H 7.890380 7.263316 6.407468 8.122905 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916972 4.170808 9.359749 0.000000 45 H 11.718434 9.246684 2.269492 10.116244 0.000000 46 H 8.533419 7.937004 4.799435 7.367478 4.300682 47 H 13.268797 11.107456 4.719934 11.245539 2.456075 48 H 10.577499 10.065083 6.354230 8.869334 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693689 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065518281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2276 2153. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3508 3077. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000001093 -0.000000887 2 9 -0.000000008 -0.000001195 0.000000028 3 9 0.000000020 -0.000000006 -0.000000095 4 8 -0.000000281 0.000000257 0.000000235 5 7 0.000000068 -0.000000630 0.000001363 6 7 -0.000000023 -0.000000006 -0.000000411 7 7 -0.000000531 0.000000062 0.000001531 8 7 -0.000000212 -0.000000465 0.000001749 9 7 -0.000000228 0.000001498 0.000000088 10 6 -0.000000009 -0.000000136 0.000000234 11 6 0.000000168 -0.000000222 -0.000000703 12 6 0.000000015 -0.000000464 0.000000440 13 6 0.000000123 -0.000000028 -0.000000433 14 6 0.000000206 0.000000358 -0.000001085 15 6 0.000000164 -0.000000312 -0.000000700 16 6 -0.000000013 -0.000000553 -0.000000386 17 6 -0.000000011 0.000000478 0.000000267 18 6 0.000000154 -0.000000291 -0.000000454 19 6 0.000000015 -0.000000581 -0.000000191 20 6 -0.000000122 0.000000489 0.000000135 21 6 -0.000000071 -0.000001076 0.000001161 22 6 0.000000285 -0.000000845 -0.000000694 23 6 0.000000163 0.000000022 -0.000000079 24 6 0.000000117 0.000000114 -0.000000409 25 6 -0.000000486 0.000000178 0.000001877 26 6 0.000000177 -0.000000070 -0.000000546 27 6 -0.000000038 0.000000754 -0.000000293 28 6 -0.000000059 0.000000239 -0.000000391 29 6 -0.000000036 0.000001054 -0.000000000 30 6 -0.000000040 0.000000868 -0.000000210 31 6 -0.000000164 0.000001204 -0.000000025 32 1 0.000000360 -0.000000604 -0.000000835 33 1 -0.000000046 -0.000000507 0.000000541 34 1 0.000000098 -0.000000986 0.000000297 35 1 0.000000101 0.000000766 -0.000000940 36 1 0.000000173 0.000000460 -0.000001096 37 1 0.000000273 0.000000231 -0.000001551 38 1 -0.000000240 0.000000473 0.000000705 39 1 -0.000000080 0.000000915 0.000000207 40 1 0.000000170 -0.000000992 -0.000000286 41 1 -0.000000136 0.000000928 0.000000172 42 1 -0.000000122 -0.000001333 0.000001343 43 1 0.000000302 -0.000001163 -0.000000804 44 1 -0.000000485 0.000000288 0.000002259 45 1 0.000000183 -0.000000582 -0.000000608 46 1 -0.000000061 0.000000896 -0.000000154 47 1 0.000000073 0.000000068 -0.000000420 48 1 -0.000000201 0.000001542 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000101 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 6.37D-12 DEPred=-3.16D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.16270927D-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= 1.45795139D-03 Quartic linear search produced a step of -0.62707. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.114053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798342 2.573584 2 9 0 -3.572323 -1.095913 1.759669 3 9 0 -7.055165 -1.116400 -1.391822 4 8 0 -0.881666 0.251769 -1.296568 5 7 0 -2.100860 2.061813 0.695102 6 7 0 1.546229 -1.029831 0.246294 7 7 0 -1.783321 2.763936 -0.428283 8 7 0 -3.431120 3.812775 0.715489 9 7 0 8.647343 1.037877 -1.643438 10 6 0 -1.568006 -0.225719 -0.156632 11 6 0 -0.895568 -1.586824 0.253534 12 6 0 -1.421187 0.808180 0.996139 13 6 0 -3.056807 -0.467984 -0.479438 14 6 0 -0.814546 -2.554457 -0.941481 15 6 0 0.474557 -1.415539 0.869720 16 6 0 -3.985489 -0.887742 0.477581 17 6 0 -3.549156 -0.280403 -1.777046 18 6 0 2.658455 -1.001103 1.070190 19 6 0 -5.327561 -1.112580 0.206108 20 6 0 -4.888653 -0.493073 -2.102006 21 6 0 -3.084924 2.704282 1.356085 22 6 0 2.416298 -1.385646 2.367680 23 6 0 -5.756781 -0.905720 -1.099514 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611852 3.799155 -0.368138 26 6 0 5.139241 -0.613965 1.258935 27 6 0 4.010818 -0.107330 -0.819326 28 6 0 6.345892 -0.201116 0.711889 29 6 0 5.213356 0.307391 -1.376620 30 6 0 6.392705 0.264632 -0.614114 31 6 0 7.636226 0.691124 -1.182593 32 1 0 -1.540983 -2.026102 1.019268 33 1 0 -0.359503 1.019330 1.139400 34 1 0 -1.841205 0.425651 1.925553 35 1 0 -0.158878 -2.148435 -1.712451 36 1 0 -1.805015 -2.721173 -1.371833 37 1 0 -0.415318 -3.518359 -0.614494 38 1 0 -1.052803 1.212442 -1.364470 39 1 0 -2.850147 0.033525 -2.542590 40 1 0 -6.007875 -1.435810 0.984262 41 1 0 -5.258286 -0.344618 -3.109974 42 1 0 -3.504663 2.338141 2.282335 43 1 0 3.104592 -1.445455 3.197556 44 1 0 -2.617165 4.566075 -1.130039 45 1 0 5.127230 -0.977023 2.281010 46 1 0 3.098156 -0.075245 -1.402130 47 1 0 7.255148 -0.238534 1.301777 48 1 0 5.246854 0.665913 -2.399689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457578 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674968 4.289110 6.324006 0.000000 5 N 5.155364 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338000 8.756420 3.149221 4.802181 7 N 6.021783 4.783941 6.616476 2.806757 1.362279 8 N 7.242206 5.020505 6.470798 4.819632 2.199063 9 N 9.388164 12.862909 15.851592 9.567669 11.047220 10 C 3.913741 2.906326 5.694551 1.413687 2.498437 11 C 2.854353 3.110378 6.392896 2.404876 3.867849 12 C 3.743295 2.972529 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922585 4.126608 6.419980 2.829398 5.063887 15 C 1.768499 4.155888 7.867704 3.051567 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700683 18 C 2.554217 6.269526 10.021437 4.438883 5.672144 19 C 6.561743 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703514 21 C 6.040751 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026376 10.193869 5.194652 5.923445 23 C 7.528233 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645584 11.182517 5.224104 6.603758 25 C 7.163266 5.423261 6.704748 4.054562 2.099989 26 C 4.729097 8.739242 12.489295 6.597834 7.739300 27 C 4.998043 8.070473 11.126632 4.928804 6.659676 28 C 6.106560 10.013465 13.596016 7.515091 8.744641 29 C 6.318790 9.433649 12.350871 6.095802 7.801781 30 C 6.798242 10.333814 13.540948 7.306325 8.779781 31 C 8.226543 11.725271 14.803645 8.529977 10.010763 32 H 2.780857 2.353674 6.086634 3.314587 4.138791 33 H 3.351910 3.896306 7.469961 2.606864 2.077617 34 H 3.478422 2.310724 6.369323 3.366453 2.063602 35 H 4.396065 4.981468 6.980450 2.540937 5.224346 36 H 4.792156 3.946030 5.489970 3.113940 5.218879 37 H 3.806417 4.633743 7.103606 3.859607 5.974480 38 H 5.276022 4.629981 6.438370 0.978157 2.462051 39 H 6.520614 4.506284 4.508743 2.339897 3.893332 40 H 6.955267 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943791 3.474261 6.167605 4.903224 2.136897 43 H 2.457793 6.838925 11.153086 6.242433 6.757214 44 H 8.098463 6.428129 7.214907 4.653270 3.141503 45 H 4.459626 8.715971 12.724774 7.100410 7.999682 46 H 4.926664 7.452115 10.206568 3.994629 5.999597 47 H 6.805867 10.871011 14.588049 8.555672 9.653731 48 H 7.141063 9.908692 12.471251 6.240765 8.094144 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960243 2.263520 0.000000 9 N 7.633631 10.642116 12.615620 0.000000 10 C 3.241513 3.009683 4.532243 10.400030 0.000000 11 C 2.504530 4.492448 5.983151 10.077436 1.572582 12 C 3.570170 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460141 11.857894 1.542538 14 C 3.050992 5.430212 7.080512 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538374 4.359459 4.739070 12.953578 2.585483 17 C 5.533398 3.768997 4.793826 12.268264 2.560017 18 C 1.384441 6.012513 7.770596 6.883894 4.468700 19 C 6.874405 5.290696 5.302366 14.259846 3.879736 20 C 6.870977 4.801306 5.348178 13.630014 3.857804 21 C 6.051679 2.209457 1.326262 12.223753 3.629637 22 C 2.320325 6.532476 7.996601 7.796695 4.857187 23 C 7.427016 5.450258 5.564812 14.544835 4.347098 24 C 2.462242 6.700522 8.589651 5.409710 5.570158 25 C 6.402052 1.327313 1.358541 11.662783 4.163408 26 C 3.756078 7.885353 9.661390 4.843463 6.865984 27 C 2.839146 6.478359 8.550165 4.846444 5.619293 28 C 4.892883 8.727865 10.568884 3.518430 7.961452 29 C 4.227273 7.475791 9.559896 3.520947 6.910822 30 C 5.089623 8.551518 10.529231 2.596307 7.988908 31 C 6.487794 9.674369 11.654767 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937433 2.743818 4.173472 9.426972 2.165717 34 H 4.051302 3.318353 3.932517 11.096042 2.198730 35 H 2.827604 5.330975 7.220699 9.365194 2.846586 36 H 4.087763 5.565714 7.049369 11.111076 2.785709 37 H 3.283503 6.432211 8.038000 10.195579 3.518494 38 H 3.791742 1.953775 4.091987 9.705726 1.947464 39 H 5.313823 3.614354 5.023479 11.576246 2.721008 40 H 7.600914 6.122091 5.853166 15.093023 4.741138 41 H 7.618102 5.378658 5.937729 14.050927 4.728058 42 H 6.403141 3.239101 2.152896 12.836418 4.033929 43 H 3.363211 7.399823 8.747867 7.766869 5.879754 44 H 7.109311 2.106054 2.153127 11.815283 5.000955 45 H 4.119032 8.312085 9.931686 5.643785 7.164687 46 H 2.457033 5.730457 7.888755 5.664870 4.831870 47 H 5.859347 9.679972 11.443477 3.498818 8.942884 48 H 4.855038 7.596809 9.742398 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928067 3.097513 0.000000 15 C 1.512041 2.924851 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853123 4.508254 17 C 3.587690 3.661123 1.400493 3.653434 4.948148 18 C 3.693383 4.463459 5.945568 4.303657 2.231895 19 C 4.457546 4.424164 2.458007 4.874759 5.847797 20 C 4.763358 4.828569 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665134 6.171529 5.466204 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111417 2.804633 5.212389 6.554950 24 C 4.958616 5.569060 7.078228 5.360968 3.596195 25 C 5.686904 3.496408 4.291719 6.627776 6.184760 26 C 6.194854 6.717945 8.379646 6.637388 4.749030 27 C 5.235700 5.800065 7.084979 5.411792 4.131517 28 C 7.387085 7.837538 9.481626 7.716457 5.997692 29 C 6.600334 7.063848 8.354744 6.686937 5.520032 30 C 7.569652 7.996579 9.478826 7.745896 6.328445 31 C 8.946677 9.316508 10.778633 9.055799 7.742063 32 H 1.093561 2.836906 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587851 34 H 2.782073 1.089290 2.839059 4.260864 3.141260 35 H 2.173296 4.203743 3.569626 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761005 3.798053 3.772363 39 H 3.776799 3.894177 2.133264 3.661266 4.979689 40 H 5.166473 5.106205 3.433351 5.650710 6.483475 41 H 5.647085 5.736937 3.432412 5.415956 7.060477 42 H 5.131156 2.887205 3.962614 6.447266 5.649760 43 H 4.968756 5.514326 7.241449 5.806993 3.512378 44 H 6.537303 4.480265 5.094931 7.347582 7.024065 45 H 6.384091 6.907939 8.652032 6.940998 4.881742 46 H 4.579948 5.191974 6.236118 4.654881 3.720344 47 H 8.327717 8.744588 10.467177 8.689975 6.895537 48 H 7.060012 7.484295 8.597900 7.016960 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202424 2.429777 0.000000 21 C 3.805972 4.352053 6.840908 4.573872 5.043303 22 C 6.693524 7.347582 1.374771 8.044521 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943451 7.846111 1.474391 9.299759 9.217420 25 C 4.956725 4.416600 7.272372 5.641806 5.158812 26 C 9.162214 9.209598 2.517896 10.531430 10.576824 27 C 8.138301 7.622361 2.489575 9.448141 8.999703 28 C 10.356823 10.203581 3.790191 11.719901 11.585260 29 C 9.459660 8.791330 3.771811 10.753245 10.159603 30 C 10.498889 10.024474 4.287609 11.829375 11.404253 31 C 11.845390 11.243222 5.719867 13.162128 12.614288 32 H 2.750436 3.859999 4.323019 3.979186 4.826947 33 H 4.150025 4.513187 3.632493 5.486135 5.771246 34 H 2.901651 4.138218 4.797313 4.180589 5.133442 35 H 4.585689 3.871396 4.122720 5.609737 5.026207 36 H 3.396508 3.027141 5.370724 4.181602 3.873810 37 H 4.567154 4.653690 4.315416 5.530939 5.601409 38 H 4.050256 2.937786 4.959917 5.113316 4.262216 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727553 4.830872 7.113640 4.420538 5.399412 43 H 7.614366 8.389063 2.218598 8.953255 9.637653 44 H 5.848151 4.977507 7.979138 6.432624 5.630218 45 H 9.289886 9.603790 2.749821 10.659561 10.943626 46 H 7.373702 6.661037 2.676362 8.640323 8.028295 47 H 11.289495 11.234496 4.665269 12.660530 12.614374 48 H 9.794319 8.868653 4.638838 11.035011 10.205899 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118681 8.891062 0.000000 24 C 7.808626 2.546142 9.845984 0.000000 25 C 2.096542 7.723287 5.706255 7.934606 0.000000 26 C 8.868884 3.039610 11.152162 1.406588 9.066556 27 C 7.936443 3.785973 9.804179 1.406209 7.702204 28 C 9.889217 4.425659 12.257746 2.431607 9.869640 29 C 9.059482 4.970884 11.040487 2.431450 8.628055 30 C 9.982937 5.237015 12.215374 2.813406 9.676539 31 C 11.200034 6.645680 13.488123 4.245679 10.739939 32 H 4.987357 4.229477 4.849479 5.704779 6.083196 33 H 3.211532 3.872681 6.152168 4.639147 3.882418 34 H 2.657685 4.647860 5.123994 6.047179 4.151559 35 H 6.444108 4.884757 5.766850 4.929726 6.572525 36 H 6.206067 5.795436 4.357348 6.425142 6.646282 37 H 7.052038 4.632481 5.965933 5.385470 7.644048 38 H 3.708979 5.719586 5.165678 5.633064 3.180314 39 H 4.731567 7.338954 3.378339 7.478500 4.354882 40 H 5.081560 8.537157 2.164755 10.008280 6.384890 41 H 5.827949 9.486184 2.145993 9.897105 5.629577 42 H 1.080824 6.995117 5.199190 8.199047 3.155421 43 H 7.676031 1.079824 9.863066 2.953295 8.538024 44 H 3.141000 8.543581 6.308618 8.499100 1.081058 45 H 9.046932 2.742925 11.397137 2.166786 9.472236 46 H 7.318743 4.048895 8.898942 2.148982 6.977414 47 H 10.750824 5.085910 13.248458 3.414307 10.791165 48 H 9.363723 5.911747 11.191089 3.414182 8.700785 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832055 6.155048 8.101102 7.537014 8.417767 33 H 5.737432 4.919926 6.828951 6.155808 7.016886 34 H 7.088851 6.485723 8.300263 7.790068 8.618184 35 H 6.265285 4.727594 7.209820 5.916482 7.067706 36 H 7.719065 6.400106 8.782361 7.643936 8.757384 37 H 6.542046 5.591758 7.647048 6.848297 7.788465 38 H 6.968459 5.261106 7.813456 6.331194 7.543008 39 H 8.871367 7.075473 9.757757 8.151968 9.444720 40 H 11.180745 10.266060 12.418301 11.598644 12.618268 41 H 11.281334 9.550899 12.218191 10.634140 11.930889 42 H 9.191266 8.490176 10.293083 9.670355 10.518876 43 H 2.930772 4.329800 4.270005 5.333146 5.316475 44 H 9.628180 8.115875 10.317713 8.917077 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332530 3.268790 0.000000 34 H 9.977612 2.631079 1.779307 0.000000 35 H 8.313092 3.063898 4.267088 4.763530 0.000000 36 H 10.040748 2.504037 4.731507 4.558132 1.775899 37 H 9.103288 2.482566 4.865171 4.903082 1.774250 38 H 8.706554 4.050764 2.605249 3.473452 3.495094 39 H 10.594624 4.317731 4.553259 4.597393 3.562725 40 H 13.977861 4.505861 6.160835 4.659636 6.480036 41 H 13.078839 5.804857 6.626886 6.134028 5.586662 42 H 11.782946 4.949545 3.596887 2.559688 6.876188 43 H 6.654802 5.163668 4.723466 5.438744 5.937389 44 H 10.961298 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867141 5.949197 7.117087 6.727769 46 H 4.607560 5.584856 4.428642 5.976759 3.873329 47 H 2.679847 8.980375 7.719553 9.141875 8.228066 48 H 2.681615 8.062937 6.639374 8.306986 6.133089 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004897 4.832114 0.000000 39 H 3.170383 4.718244 2.451175 0.000000 40 H 4.986719 6.178165 6.089542 4.956700 0.000000 41 H 4.538086 6.305109 4.812205 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386980 4.711026 43 H 6.827226 5.587345 6.720151 8.402117 9.377410 44 H 7.336350 8.394760 3.707971 4.753271 7.210395 45 H 8.027537 6.749975 7.501739 9.376933 11.219741 46 H 5.571618 4.981957 4.346264 6.057622 9.511350 47 H 9.767202 8.559521 8.845126 10.815274 13.320738 48 H 7.890354 7.263280 6.407499 8.122916 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532546 7.670429 0.000000 44 H 5.916973 4.170808 9.359759 0.000000 45 H 11.718430 9.246615 2.269482 10.116168 0.000000 46 H 8.533429 7.937061 4.799440 7.367549 4.300682 47 H 13.268792 11.107398 4.719931 11.245469 2.456074 48 H 10.577507 10.065126 6.354236 8.869390 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062100286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1478 494. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001094 -0.000000791 2 9 0.000000140 -0.000001133 -0.000000228 3 9 0.000000037 -0.000000002 -0.000000096 4 8 -0.000000125 0.000000460 0.000000230 5 7 -0.000000108 -0.000000578 0.000001114 6 7 0.000000120 -0.000000011 -0.000000509 7 7 -0.000000340 0.000000052 0.000001452 8 7 -0.000000288 -0.000000616 0.000001907 9 7 -0.000000244 0.000001493 0.000000096 10 6 0.000000020 -0.000000065 0.000000020 11 6 0.000000150 -0.000000217 -0.000000642 12 6 -0.000000036 -0.000000553 0.000000497 13 6 0.000000027 -0.000000052 -0.000000055 14 6 0.000000176 0.000000361 -0.000001063 15 6 0.000000171 -0.000000357 -0.000000643 16 6 0.000000073 -0.000000572 -0.000000197 17 6 -0.000000061 0.000000477 0.000000119 18 6 0.000000142 -0.000000289 -0.000000568 19 6 0.000000108 -0.000000573 -0.000000179 20 6 -0.000000065 0.000000509 0.000000076 21 6 -0.000000161 -0.000000902 0.000001404 22 6 0.000000231 -0.000000792 -0.000000707 23 6 0.000000002 -0.000000023 -0.000000079 24 6 0.000000072 0.000000131 -0.000000407 25 6 -0.000000390 0.000000012 0.000001840 26 6 0.000000039 -0.000000171 -0.000000515 27 6 -0.000000093 0.000000754 -0.000000138 28 6 0.000000031 0.000000181 -0.000000209 29 6 -0.000000265 0.000001093 -0.000000168 30 6 -0.000000136 0.000000819 -0.000000133 31 6 0.000000181 0.000001322 -0.000000174 32 1 0.000000236 -0.000000597 -0.000000800 33 1 -0.000000031 -0.000000545 0.000000525 34 1 0.000000070 -0.000001034 0.000000325 35 1 0.000000097 0.000000760 -0.000000929 36 1 0.000000163 0.000000454 -0.000001091 37 1 0.000000281 0.000000240 -0.000001530 38 1 -0.000000208 0.000000498 0.000000656 39 1 -0.000000132 0.000000899 0.000000199 40 1 0.000000165 -0.000000985 -0.000000300 41 1 -0.000000136 0.000000932 0.000000158 42 1 -0.000000098 -0.000001359 0.000001281 43 1 0.000000275 -0.000001152 -0.000000769 44 1 -0.000000475 0.000000279 0.000002241 45 1 0.000000209 -0.000000601 -0.000000678 46 1 -0.000000063 0.000000918 -0.000000148 47 1 0.000000127 0.000000050 -0.000000437 48 1 -0.000000169 0.000001579 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000037 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -9.09D-12 DEPred=-1.11D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.37970964D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 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0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00001 0.00001 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13324 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.343305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798310 2.573603 2 9 0 -3.572331 -1.095903 1.759671 3 9 0 -7.055158 -1.116417 -1.391836 4 8 0 -0.881663 0.251762 -1.296563 5 7 0 -2.100864 2.061817 0.695093 6 7 0 1.546229 -1.029832 0.246301 7 7 0 -1.783323 2.763934 -0.428296 8 7 0 -3.431125 3.812779 0.715466 9 7 0 8.647339 1.037878 -1.643446 10 6 0 -1.568006 -0.225720 -0.156627 11 6 0 -0.895568 -1.586822 0.253549 12 6 0 -1.421192 0.808186 0.996139 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554464 -0.941458 15 6 0 0.474557 -1.415531 0.869734 16 6 0 -3.985492 -0.887741 0.477580 17 6 0 -3.549149 -0.280418 -1.777048 18 6 0 2.658455 -1.001096 1.070196 19 6 0 -5.327562 -1.112584 0.206102 20 6 0 -4.888644 -0.493091 -2.102013 21 6 0 -3.084930 2.704290 1.356069 22 6 0 2.416299 -1.385618 2.367693 23 6 0 -5.756776 -0.905733 -1.099523 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799154 -0.368159 26 6 0 5.139258 -0.614049 1.258905 27 6 0 4.010801 -0.107250 -0.819298 28 6 0 6.345908 -0.201199 0.711857 29 6 0 5.213338 0.307472 -1.376594 30 6 0 6.392703 0.264631 -0.614117 31 6 0 7.636224 0.691125 -1.182599 32 1 0 -1.540983 -2.026094 1.019287 33 1 0 -0.359507 1.019338 1.139401 34 1 0 -1.841211 0.425663 1.925553 35 1 0 -0.158879 -2.148446 -1.712432 36 1 0 -1.805014 -2.721186 -1.371807 37 1 0 -0.415313 -3.518362 -0.614464 38 1 0 -1.052803 1.212433 -1.364473 39 1 0 -2.850137 0.033506 -2.542591 40 1 0 -6.007879 -1.435809 0.984255 41 1 0 -5.258272 -0.344644 -3.109985 42 1 0 -3.504671 2.338154 2.282320 43 1 0 3.104593 -1.445406 3.197571 44 1 0 -2.617165 4.566069 -1.130064 45 1 0 5.127261 -0.977180 2.280954 46 1 0 3.098126 -0.075105 -1.402079 47 1 0 7.255178 -0.238683 1.301720 48 1 0 5.246823 0.666056 -2.399642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155356 3.642765 6.245115 2.954563 0.000000 6 N 2.575861 5.338007 8.756418 3.149217 4.802187 7 N 6.021774 4.783942 6.616478 2.806757 1.362279 8 N 7.242198 5.020505 6.470805 4.819633 2.199063 9 N 9.388163 12.862915 15.851584 9.567663 11.047221 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743288 2.972531 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419974 2.829400 5.063888 15 C 1.768500 4.155894 7.867705 3.051563 4.330732 16 C 5.261371 1.363008 3.601369 3.752307 3.506996 17 C 6.304471 3.629592 3.624828 2.762167 3.700685 18 C 2.554217 6.269535 10.021436 4.438878 5.672148 19 C 6.561750 2.344075 2.353298 4.887275 4.552747 20 C 7.443158 4.124157 2.363614 4.154450 4.703517 21 C 6.040743 3.852522 6.157231 4.231517 1.348350 22 C 1.725421 6.026385 10.193872 5.194644 5.923441 23 C 7.528237 3.603187 1.347453 5.014514 5.039116 24 C 4.000363 7.645593 11.182514 5.224099 6.603763 25 C 7.163257 5.423261 6.704752 4.054563 2.099989 26 C 4.729097 8.739265 12.489299 6.597843 7.739349 27 C 4.998041 8.070465 11.126619 4.928780 6.659631 28 C 6.106560 10.013485 13.596018 7.515098 8.744683 29 C 6.318788 9.433643 12.350858 6.095781 7.801741 30 C 6.798241 10.333821 13.540942 7.306319 8.779783 31 C 8.226542 11.725278 14.803638 8.529972 10.010764 32 H 2.780860 2.353678 6.086637 3.314587 4.138790 33 H 3.351898 3.896309 7.469963 2.606864 2.077617 34 H 3.478417 2.310727 6.369327 3.366453 2.063602 35 H 4.396069 4.981466 6.980439 2.540937 5.224346 36 H 4.792159 3.946025 5.489963 3.113946 5.218880 37 H 3.806423 4.633745 7.103604 3.859608 5.974480 38 H 5.276015 4.629981 6.438366 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339896 3.893334 40 H 6.955276 2.578507 2.616222 5.859020 5.251834 41 H 8.399980 5.207719 2.603164 4.774821 5.498990 42 H 5.943784 3.474261 6.167612 4.903224 2.136897 43 H 2.457794 6.838934 11.153090 6.242423 6.757203 44 H 8.098453 6.428129 7.214911 4.653272 3.141504 45 H 4.459626 8.716005 12.724783 7.100428 7.999765 46 H 4.926662 7.452094 10.206547 3.994583 5.999505 47 H 6.805867 10.871039 14.588056 8.555687 9.653798 48 H 7.141062 9.908676 12.471231 6.240733 8.094074 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633632 10.642113 12.615619 0.000000 10 C 3.241513 3.009684 4.532244 10.400029 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411315 1.555437 13 C 4.693644 3.474147 4.460144 11.857890 1.542538 14 C 3.050988 5.430214 7.080514 10.145194 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359460 4.739072 12.953578 2.585484 17 C 5.533394 3.768999 4.793831 12.268255 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290697 5.302370 14.259845 3.879737 20 C 6.870973 4.801308 5.348184 13.630003 3.857804 21 C 6.051685 2.209456 1.326262 12.223754 3.629637 22 C 2.320325 6.532469 7.996596 7.796693 4.857184 23 C 7.427014 5.450260 5.564818 14.544828 4.347099 24 C 2.462241 6.700525 8.589657 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662779 4.163409 26 C 3.756075 7.885401 9.661449 4.843463 6.865998 27 C 2.839150 6.478306 8.550110 4.846445 5.619275 28 C 4.892881 8.727907 10.568936 3.518430 7.961464 29 C 4.227275 7.475743 9.559845 3.520947 6.910806 30 C 5.089623 8.551517 10.529233 2.596307 7.988907 31 C 6.487795 9.674367 11.654766 1.164033 9.306507 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426975 2.165717 34 H 4.051309 3.318354 3.932518 11.096046 2.198731 35 H 2.827601 5.330976 7.220699 9.365196 2.846585 36 H 4.087760 5.565718 7.049372 11.111077 2.785711 37 H 3.283496 6.432212 8.038001 10.195577 3.518495 38 H 3.791743 1.953776 4.091988 9.705722 1.947463 39 H 5.313816 3.614356 5.023484 11.576233 2.721008 40 H 7.600917 6.122092 5.853169 15.093023 4.741139 41 H 7.618095 5.378660 5.937737 14.050912 4.728058 42 H 6.403147 3.239100 2.152896 12.836421 4.033929 43 H 3.363211 7.399809 8.747854 7.766865 5.879750 44 H 7.109314 2.106054 2.153128 11.815276 5.000956 45 H 4.119026 8.312168 9.931788 5.643787 7.164711 46 H 2.457040 5.730352 7.888647 5.664871 4.831834 47 H 5.859344 9.680039 11.443561 3.498818 8.942903 48 H 4.855043 7.596726 9.742306 3.503369 7.229680 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117805 1.398045 3.853120 4.508257 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457546 4.424166 2.458007 4.874755 5.847800 20 C 4.763358 4.828571 2.447247 4.711096 6.200492 21 C 4.941912 2.548094 3.665137 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111420 2.804633 5.212384 6.554951 24 C 4.958615 5.569066 7.078227 5.360964 3.596194 25 C 5.686905 3.496408 4.291721 6.627778 6.184759 26 C 6.194849 6.717984 8.379656 6.637362 4.749028 27 C 5.235703 5.800032 7.084963 5.411815 4.131519 28 C 7.387081 7.837570 9.481634 7.716436 5.997690 29 C 6.600337 7.063820 8.354730 6.686957 5.520034 30 C 7.569652 7.996582 9.478824 7.745894 6.328445 31 C 8.946677 9.316511 10.778630 9.055799 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569621 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772360 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106207 3.433351 5.650706 6.483479 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962615 6.447265 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094933 7.347585 7.024064 45 H 6.384082 6.908003 8.652051 6.940953 4.881736 46 H 4.579955 5.191905 6.236089 4.654931 3.720348 47 H 8.327712 8.744638 10.467192 8.689943 6.895535 48 H 7.060017 7.484246 8.597877 7.016995 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805974 4.352057 6.840912 4.573876 5.043309 22 C 6.693529 7.347579 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299760 9.217414 25 C 4.956726 4.416604 7.272374 5.641809 5.158817 26 C 9.162229 9.209601 2.517896 10.531441 10.576825 27 C 8.138289 7.622343 2.489575 9.448130 8.999686 28 C 10.356835 10.203582 3.790191 11.719910 11.585259 29 C 9.459649 8.791312 3.771811 10.753235 10.159585 30 C 10.498890 10.024466 4.287608 11.829374 11.404244 31 C 11.845391 11.243213 5.719867 13.162127 12.614278 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632498 5.486137 5.771247 34 H 2.901654 4.138220 4.797319 4.180593 5.133445 35 H 4.585684 3.871387 4.122718 5.609730 5.026197 36 H 3.396504 3.027140 5.370722 4.181595 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937783 4.959915 5.113313 4.262213 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727556 4.830876 7.113646 4.420543 5.399418 43 H 7.614370 8.389059 2.218597 8.953261 9.637651 44 H 5.848152 4.977511 7.979138 6.432627 5.630222 45 H 9.289909 9.603799 2.749819 10.659580 10.943632 46 H 7.373678 6.661007 2.676362 8.640302 8.028270 47 H 11.289514 11.234502 4.665269 12.660545 12.614378 48 H 9.794300 8.868628 4.638838 11.034993 10.205875 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118687 8.891065 0.000000 24 C 7.808633 2.546142 9.845982 0.000000 25 C 2.096542 7.723280 5.706259 7.934609 0.000000 26 C 8.868940 3.039611 11.152167 1.406588 9.066611 27 C 7.936396 3.785970 9.804166 1.406209 7.702147 28 C 9.889266 4.425660 12.257750 2.431607 9.869689 29 C 9.059439 4.970881 11.040473 2.431449 8.628001 30 C 9.982940 5.237013 12.215369 2.813405 9.676538 31 C 11.200036 6.645679 13.488117 4.245679 10.739937 32 H 4.987356 4.229479 4.849482 5.704779 6.083196 33 H 3.211532 3.872676 6.152169 4.639154 3.882418 34 H 2.657685 4.647861 5.123998 6.047187 4.151560 35 H 6.444108 4.884758 5.766841 4.929723 6.572526 36 H 6.206068 5.795437 4.357342 6.425138 6.646287 37 H 7.052039 4.632482 5.965932 5.385463 7.644049 38 H 3.708979 5.719580 5.165675 5.633063 3.180315 39 H 4.731571 7.338947 3.378339 7.478490 4.354886 40 H 5.081564 8.537165 2.164755 10.008285 6.384892 41 H 5.827955 9.486181 2.145993 9.897096 5.629583 42 H 1.080824 6.995116 5.199196 8.199056 3.155422 43 H 7.676021 1.079824 9.863068 2.953293 8.538009 44 H 3.141001 8.543573 6.308622 8.499102 1.081058 45 H 9.047027 2.742929 11.397148 2.166785 9.472331 46 H 7.318647 4.048890 8.898920 2.148982 6.977301 47 H 10.750901 5.085912 13.248467 3.414307 10.791243 48 H 9.363646 5.911743 11.191069 3.414182 8.700690 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832050 6.155052 8.101099 7.537017 8.417768 33 H 5.737479 4.919888 6.828990 6.155777 7.016891 34 H 7.088891 6.485695 8.300297 7.790045 8.618190 35 H 6.265259 4.727621 7.209799 5.916505 7.067706 36 H 7.719041 6.400127 8.782341 7.643956 8.757384 37 H 6.542003 5.591791 7.647013 6.848325 7.788461 38 H 6.968484 5.261070 7.813477 6.331163 7.543005 39 H 8.871366 7.075452 9.757754 8.151946 9.444709 40 H 11.180760 10.266051 12.418313 11.598635 12.618270 41 H 11.281330 9.550881 12.218185 10.634121 11.930876 42 H 9.191322 8.490133 10.293132 9.670316 10.518881 43 H 2.930776 4.329793 4.270006 5.333139 5.316471 44 H 9.628235 8.115813 10.317762 8.917018 9.997315 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268787 0.000000 34 H 9.977617 2.631077 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903081 1.774249 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594612 4.317732 4.553259 4.597394 3.562717 40 H 13.977863 4.505865 6.160837 4.659639 6.480029 41 H 13.078825 5.804860 6.626887 6.134030 5.586651 42 H 11.782950 4.949543 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723454 5.438741 5.937393 44 H 10.961293 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867132 5.949273 7.117153 6.727724 46 H 4.607560 5.584864 4.428561 5.976701 3.873389 47 H 2.679847 8.980370 7.719611 9.141926 8.228034 48 H 2.681615 8.062943 6.639320 8.306944 6.133130 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170385 4.718242 2.451171 0.000000 40 H 4.986712 6.178165 6.089539 4.956700 0.000000 41 H 4.538083 6.305106 4.812201 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711031 43 H 6.827230 5.587351 6.720141 8.402109 9.377419 44 H 7.336356 8.394762 3.707971 4.753276 7.210397 45 H 8.027494 6.749902 7.501782 9.376937 11.219764 46 H 5.571664 4.982029 4.346191 6.057589 9.511332 47 H 9.767172 8.559468 8.845160 10.815276 13.320757 48 H 7.890390 7.263332 6.407447 8.122888 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532542 7.670422 0.000000 44 H 5.916979 4.170809 9.359742 0.000000 45 H 11.718431 9.246712 2.269495 10.116263 0.000000 46 H 8.533404 7.936973 4.799432 7.367431 4.300682 47 H 13.268790 11.107475 4.719935 11.245549 2.456075 48 H 10.577482 10.065054 6.354228 8.869286 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062877791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3038. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1478 494. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001090 -0.000000883 2 9 0.000000192 -0.000001088 -0.000000348 3 9 -0.000000070 -0.000000020 -0.000000124 4 8 -0.000000050 0.000000520 0.000000123 5 7 -0.000000246 -0.000000319 0.000001139 6 7 0.000000096 -0.000000058 -0.000000428 7 7 -0.000000172 -0.000000015 0.000001163 8 7 -0.000000352 -0.000000643 0.000002006 9 7 -0.000000201 0.000001507 0.000000078 10 6 -0.000000041 -0.000000147 0.000000117 11 6 0.000000131 -0.000000176 -0.000000640 12 6 0.000000003 -0.000000616 0.000000427 13 6 -0.000000022 -0.000000044 -0.000000122 14 6 0.000000165 0.000000313 -0.000001111 15 6 0.000000169 -0.000000299 -0.000000575 16 6 0.000000133 -0.000000604 0.000000024 17 6 -0.000000063 0.000000502 0.000000103 18 6 0.000000120 -0.000000178 -0.000000518 19 6 0.000000068 -0.000000572 -0.000000199 20 6 -0.000000128 0.000000503 0.000000068 21 6 -0.000000197 -0.000000909 0.000001357 22 6 0.000000284 -0.000000895 -0.000000704 23 6 0.000000160 0.000000019 -0.000000068 24 6 0.000000097 0.000000121 -0.000000402 25 6 -0.000000333 -0.000000230 0.000002074 26 6 0.000000181 -0.000000078 -0.000000542 27 6 -0.000000006 0.000000742 -0.000000281 28 6 -0.000000025 0.000000266 -0.000000446 29 6 0.000000023 0.000001061 0.000000008 30 6 -0.000000070 0.000000862 -0.000000201 31 6 -0.000000263 0.000001167 0.000000017 32 1 0.000000243 -0.000000611 -0.000000778 33 1 -0.000000057 -0.000000532 0.000000519 34 1 0.000000001 -0.000001039 0.000000347 35 1 0.000000089 0.000000764 -0.000000907 36 1 0.000000164 0.000000454 -0.000001101 37 1 0.000000263 0.000000238 -0.000001528 38 1 -0.000000145 0.000000591 0.000000637 39 1 -0.000000140 0.000000875 0.000000216 40 1 0.000000181 -0.000000988 -0.000000287 41 1 -0.000000138 0.000000934 0.000000155 42 1 -0.000000119 -0.000001300 0.000001289 43 1 0.000000309 -0.000001184 -0.000000781 44 1 -0.000000476 0.000000266 0.000002242 45 1 0.000000192 -0.000000565 -0.000000626 46 1 -0.000000061 0.000000897 -0.000000159 47 1 0.000000063 0.000000069 -0.000000424 48 1 -0.000000206 0.000001531 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000041 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 4.37D-11 DEPred=-2.34D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.21511718D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58684 0.41316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 -0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 -0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 -0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 -0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 -0.00000 0.00000 -0.00000 1.95481 A22 1.89041 0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 -0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 -0.00000 0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 -0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 0.00000 2.21019 A48 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 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D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.049113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798321 2.573595 2 9 0 -3.572327 -1.095908 1.759670 3 9 0 -7.055161 -1.116409 -1.391830 4 8 0 -0.881664 0.251765 -1.296565 5 7 0 -2.100864 2.061815 0.695097 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783324 2.763935 -0.428291 8 7 0 -3.431125 3.812777 0.715477 9 7 0 8.647342 1.037876 -1.643442 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253542 12 6 0 -1.421190 0.808184 0.996139 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814545 -2.554460 -0.941469 15 6 0 0.474557 -1.415534 0.869728 16 6 0 -3.985490 -0.887742 0.477580 17 6 0 -3.549152 -0.280411 -1.777047 18 6 0 2.658456 -1.001098 1.070193 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888648 -0.493083 -2.102010 21 6 0 -3.084929 2.704286 1.356077 22 6 0 2.416299 -1.385628 2.367687 23 6 0 -5.756778 -0.905727 -1.099519 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368150 26 6 0 5.139252 -0.614014 1.258917 27 6 0 4.010809 -0.107285 -0.819310 28 6 0 6.345902 -0.201165 0.711871 29 6 0 5.213347 0.307437 -1.376605 30 6 0 6.392705 0.264630 -0.614116 31 6 0 7.636226 0.691123 -1.182596 32 1 0 -1.540983 -2.026097 1.019279 33 1 0 -0.359506 1.019336 1.139401 34 1 0 -1.841209 0.425658 1.925553 35 1 0 -0.158878 -2.148441 -1.712440 36 1 0 -1.805014 -2.721180 -1.371819 37 1 0 -0.415315 -3.518360 -0.614478 38 1 0 -1.052802 1.212437 -1.364472 39 1 0 -2.850141 0.033515 -2.542591 40 1 0 -6.007877 -1.435810 0.984258 41 1 0 -5.258279 -0.344633 -3.109980 42 1 0 -3.504668 2.338148 2.282328 43 1 0 3.104592 -1.445424 3.197565 44 1 0 -2.617168 4.566071 -1.130053 45 1 0 5.127248 -0.977113 2.280978 46 1 0 3.098140 -0.075165 -1.402101 47 1 0 7.255165 -0.238620 1.301745 48 1 0 5.246837 0.665994 -2.399662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802186 7 N 6.021776 4.783941 6.616475 2.806757 1.362279 8 N 7.242200 5.020505 6.470800 4.819633 2.199063 9 N 9.388163 12.862913 15.851588 9.567667 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269531 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040745 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603762 25 C 7.163260 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739255 12.489298 6.597839 7.739329 27 C 4.998042 8.070469 11.126626 4.928791 6.659652 28 C 6.106560 10.013477 13.596018 7.515096 8.744667 29 C 6.318789 9.433646 12.350865 6.095791 7.801761 30 C 6.798241 10.333818 13.540946 7.306322 8.779785 31 C 8.226543 11.725275 14.803642 8.529975 10.010767 32 H 2.780859 2.353676 6.086636 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478418 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946026 5.489966 3.113943 5.218880 37 H 3.806422 4.633744 7.103605 3.859608 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943786 3.474261 6.167609 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242427 6.757207 44 H 8.098456 6.428128 7.214907 4.653271 3.141503 45 H 4.459626 8.715990 12.724779 7.100421 7.999731 46 H 4.926663 7.452103 10.206557 3.994603 5.999546 47 H 6.805867 10.871027 14.588053 8.555681 9.653771 48 H 7.141062 9.908684 12.471241 6.240748 8.094107 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642118 12.615623 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050990 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468700 19 C 6.874407 5.290695 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348181 13.630009 3.857804 21 C 6.051684 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700526 8.589656 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662785 4.163408 26 C 3.756076 7.885383 9.661426 4.843463 6.865992 27 C 2.839148 6.478331 8.550136 4.846445 5.619284 28 C 4.892882 8.727892 10.568916 3.518430 7.961459 29 C 4.227274 7.475767 9.559870 3.520947 6.910814 30 C 5.089623 8.551521 10.529235 2.596307 7.988909 31 C 6.487795 9.674371 11.654770 1.164033 9.306509 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426976 2.165717 34 H 4.051307 3.318353 3.932517 11.096046 2.198730 35 H 2.827602 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565716 7.049371 11.111077 2.785710 37 H 3.283499 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705725 1.947463 39 H 5.313820 3.614354 5.023482 11.576240 2.721008 40 H 7.600916 6.122090 5.853166 15.093024 4.741138 41 H 7.618099 5.378658 5.937733 14.050920 4.728058 42 H 6.403146 3.239100 2.152896 12.836422 4.033930 43 H 3.363211 7.399815 8.747859 7.766866 5.879751 44 H 7.109314 2.106054 2.153127 11.815284 5.000955 45 H 4.119028 8.312134 9.931746 5.643786 7.164702 46 H 2.457037 5.730400 7.888696 5.664870 4.831851 47 H 5.859346 9.680013 11.443528 3.498818 8.942895 48 H 4.855041 7.596765 9.742349 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569065 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194851 6.717968 8.379652 6.637373 4.749029 27 C 5.235702 5.800048 7.084971 5.411805 4.131518 28 C 7.387083 7.837558 9.481631 7.716445 5.997691 29 C 6.600336 7.063834 8.354737 6.686949 5.520033 30 C 7.569652 7.996583 9.478826 7.745895 6.328445 31 C 8.946678 9.316512 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483477 41 H 5.647085 5.736937 3.432412 5.415953 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907977 8.652043 6.940972 4.881738 46 H 4.579952 5.191937 6.236103 4.654910 3.720347 47 H 8.327715 8.744618 10.467186 8.689957 6.895536 48 H 7.060015 7.484269 8.597888 7.016980 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416602 7.272374 5.641806 5.158813 26 C 9.162223 9.209600 2.517896 10.531436 10.576825 27 C 8.138295 7.622352 2.489575 9.448135 8.999694 28 C 10.356831 10.203582 3.790191 11.719907 11.585260 29 C 9.459654 8.791320 3.771811 10.753240 10.159594 30 C 10.498890 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243218 5.719867 13.162128 12.614283 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797317 4.180590 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953258 9.637652 44 H 5.848150 4.977508 7.979139 6.432624 5.630218 45 H 9.289899 9.603795 2.749820 10.659572 10.943630 46 H 7.373689 6.661021 2.676362 8.640312 8.028282 47 H 11.289506 11.234500 4.665269 12.660539 12.614377 48 H 9.794309 8.868640 4.638838 11.035002 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934610 0.000000 26 C 8.868917 3.039610 11.152165 1.406588 9.066590 27 C 7.936418 3.785971 9.804172 1.406209 7.702174 28 C 9.889247 4.425659 12.257749 2.431607 9.869671 29 C 9.059460 4.970882 11.040480 2.431449 8.628028 30 C 9.982941 5.237013 12.215372 2.813405 9.676542 31 C 11.200038 6.645679 13.488121 4.245679 10.739942 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639153 3.882418 34 H 2.657685 4.647861 5.123995 6.047185 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572526 36 H 6.206068 5.795437 4.357345 6.425140 6.646284 37 H 7.052039 4.632482 5.965933 5.385466 7.644048 38 H 3.708980 5.719582 5.165676 5.633063 3.180315 39 H 4.731570 7.338950 3.378339 7.478495 4.354884 40 H 5.081562 8.537161 2.164755 10.008283 6.384889 41 H 5.827952 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995116 5.199193 8.199053 3.155421 43 H 7.676024 1.079824 9.863067 2.953294 8.538014 44 H 3.141000 8.543576 6.308618 8.499103 1.081058 45 H 9.046988 2.742927 11.397144 2.166785 9.472292 46 H 7.318690 4.048892 8.898930 2.148982 6.977352 47 H 10.750870 5.085911 13.248463 3.414307 10.791212 48 H 9.363682 5.911745 11.191079 3.414182 8.700735 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417768 33 H 5.737460 4.919906 6.828975 6.155792 7.016891 34 H 7.088875 6.485709 8.300284 7.790057 8.618189 35 H 6.265270 4.727610 7.209808 5.916496 7.067706 36 H 7.719051 6.400118 8.782350 7.643948 8.757384 37 H 6.542021 5.591776 7.647028 6.848313 7.788463 38 H 6.968474 5.261086 7.813469 6.331177 7.543007 39 H 8.871367 7.075462 9.757756 8.151957 9.444715 40 H 11.180754 10.266056 12.418308 11.598640 12.618269 41 H 11.281333 9.550890 12.218189 10.634130 11.930883 42 H 9.191299 8.490153 10.293113 9.670334 10.518881 43 H 2.930774 4.329796 4.270005 5.333141 5.316473 44 H 9.628214 8.115842 10.317744 8.917047 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495095 39 H 10.594618 4.317732 4.553259 4.597394 3.562720 40 H 13.977863 4.505863 6.160836 4.659637 6.480032 41 H 13.078832 5.804859 6.626886 6.134029 5.586656 42 H 11.782950 4.949544 3.596886 2.559688 6.876188 43 H 6.654799 5.163669 4.723458 5.438742 5.937392 44 H 10.961299 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867136 5.949242 7.117126 6.727743 46 H 4.607560 5.584861 4.428598 5.976727 3.873364 47 H 2.679847 8.980372 7.719588 9.141905 8.228048 48 H 2.681615 8.062941 6.639345 8.306964 6.133113 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386982 4.711029 43 H 6.827229 5.587350 6.720144 8.402113 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027512 6.749933 7.501764 9.376935 11.219754 46 H 5.571645 4.981998 4.346223 6.057604 9.511340 47 H 9.767185 8.559490 8.845146 10.815276 13.320749 48 H 7.890375 7.263310 6.407471 8.122901 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916975 4.170808 9.359749 0.000000 45 H 11.718431 9.246672 2.269489 10.116225 0.000000 46 H 8.533416 7.937012 4.799436 7.367484 4.300682 47 H 13.268792 11.107444 4.719933 11.245518 2.456075 48 H 10.577494 10.065087 6.354231 8.869334 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062443397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3181 2894. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000001063 -0.000000873 2 9 0.000000173 -0.000001124 -0.000000232 3 9 -0.000000015 -0.000000010 -0.000000108 4 8 -0.000000131 0.000000538 0.000000227 5 7 -0.000000117 -0.000000474 0.000001018 6 7 0.000000086 0.000000037 -0.000000578 7 7 -0.000000362 -0.000000053 0.000001570 8 7 -0.000000390 -0.000000505 0.000001918 9 7 -0.000000119 0.000001536 0.000000039 10 6 -0.000000045 -0.000000067 0.000000055 11 6 0.000000143 -0.000000183 -0.000000635 12 6 -0.000000055 -0.000000506 0.000000477 13 6 -0.000000024 -0.000000076 -0.000000054 14 6 0.000000159 0.000000359 -0.000001068 15 6 0.000000045 -0.000000403 -0.000000544 16 6 0.000000138 -0.000000535 -0.000000298 17 6 -0.000000004 0.000000475 0.000000216 18 6 0.000000227 -0.000000278 -0.000000405 19 6 0.000000117 -0.000000578 -0.000000148 20 6 -0.000000059 0.000000516 0.000000052 21 6 -0.000000033 -0.000001076 0.000001398 22 6 0.000000202 -0.000000853 -0.000000711 23 6 0.000000027 -0.000000022 -0.000000059 24 6 0.000000057 0.000000132 -0.000000464 25 6 -0.000000309 -0.000000061 0.000001811 26 6 0.000000142 -0.000000110 -0.000000504 27 6 -0.000000004 0.000000745 -0.000000222 28 6 0.000000068 0.000000260 -0.000000446 29 6 -0.000000057 0.000001093 -0.000000043 30 6 -0.000000010 0.000000865 -0.000000188 31 6 -0.000000335 0.000001142 0.000000060 32 1 0.000000259 -0.000000605 -0.000000810 33 1 -0.000000075 -0.000000558 0.000000523 34 1 0.000000077 -0.000001020 0.000000302 35 1 0.000000100 0.000000754 -0.000000926 36 1 0.000000180 0.000000457 -0.000001090 37 1 0.000000281 0.000000229 -0.000001530 38 1 -0.000000171 0.000000476 0.000000632 39 1 -0.000000154 0.000000888 0.000000205 40 1 0.000000162 -0.000000986 -0.000000299 41 1 -0.000000145 0.000000931 0.000000147 42 1 -0.000000122 -0.000001338 0.000001302 43 1 0.000000270 -0.000001167 -0.000000798 44 1 -0.000000486 0.000000297 0.000002236 45 1 0.000000195 -0.000000595 -0.000000657 46 1 -0.000000080 0.000000919 -0.000000148 47 1 0.000000055 0.000000043 -0.000000447 48 1 -0.000000200 0.000001553 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002236 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -4.87D-11 DEPred=-1.05D-11 R= 4.64D+00 Trust test= 4.64D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-1.18547588D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 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0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 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D47 1.12562 -0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 0.00000 0.00000 -0.00000 -0.00000 -1.03032 D63 1.96595 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21213 0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 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-3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.437568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798310 2.573603 2 9 0 -3.572330 -1.095901 1.759673 3 9 0 -7.055159 -1.116417 -1.391832 4 8 0 -0.881663 0.251761 -1.296564 5 7 0 -2.100864 2.061817 0.695090 6 7 0 1.546229 -1.029832 0.246301 7 7 0 -1.783323 2.763933 -0.428300 8 7 0 -3.431125 3.812780 0.715461 9 7 0 8.647339 1.037882 -1.643443 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586821 0.253550 12 6 0 -1.421191 0.808187 0.996137 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554464 -0.941458 15 6 0 0.474557 -1.415531 0.869734 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549150 -0.280419 -1.777048 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327561 -1.112583 0.206105 20 6 0 -4.888645 -0.493093 -2.102012 21 6 0 -3.084929 2.704291 1.356066 22 6 0 2.416299 -1.385619 2.367693 23 6 0 -5.756777 -0.905733 -1.099520 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799152 -0.368164 26 6 0 5.139260 -0.614058 1.258902 27 6 0 4.010800 -0.107241 -0.819294 28 6 0 6.345909 -0.201207 0.711855 29 6 0 5.213337 0.307481 -1.376590 30 6 0 6.392703 0.264633 -0.614115 31 6 0 7.636223 0.691127 -1.182597 32 1 0 -1.540983 -2.026093 1.019287 33 1 0 -0.359507 1.019339 1.139399 34 1 0 -1.841210 0.425665 1.925552 35 1 0 -0.158878 -2.148447 -1.712431 36 1 0 -1.805014 -2.721186 -1.371807 37 1 0 -0.415313 -3.518362 -0.614463 38 1 0 -1.052802 1.212432 -1.364475 39 1 0 -2.850138 0.033504 -2.542592 40 1 0 -6.007878 -1.435807 0.984259 41 1 0 -5.258274 -0.344647 -3.109983 42 1 0 -3.504670 2.338156 2.282318 43 1 0 3.104593 -1.445408 3.197571 44 1 0 -2.617166 4.566067 -1.130071 45 1 0 5.127263 -0.977196 2.280949 46 1 0 3.098124 -0.075090 -1.402074 47 1 0 7.255180 -0.238698 1.301716 48 1 0 5.246820 0.666073 -2.399635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245115 2.954563 0.000000 6 N 2.575860 5.338006 8.756418 3.149218 4.802186 7 N 6.021775 4.783941 6.616477 2.806757 1.362279 8 N 7.242200 5.020504 6.470803 4.819633 2.199063 9 N 9.388162 12.862913 15.851585 9.567663 11.047219 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743289 2.972530 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419975 2.829399 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330732 16 C 5.261370 1.363008 3.601370 3.752306 3.506995 17 C 6.304471 3.629592 3.624829 2.762167 3.700685 18 C 2.554216 6.269534 10.021436 4.438879 5.672148 19 C 6.561749 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040745 3.852521 6.157230 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194646 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645591 11.182515 5.224099 6.603763 25 C 7.163259 5.423260 6.704751 4.054562 2.099989 26 C 4.729097 8.739264 12.489300 6.597845 7.739353 27 C 4.998041 8.070463 11.126620 4.928778 6.659625 28 C 6.106560 10.013484 13.596019 7.515100 8.744686 29 C 6.318788 9.433640 12.350858 6.095779 7.801736 30 C 6.798240 10.333818 13.540943 7.306319 8.779782 31 C 8.226542 11.725275 14.803638 8.529972 10.010762 32 H 2.780860 2.353677 6.086636 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310726 6.369326 3.366453 2.063602 35 H 4.396069 4.981467 6.980441 2.540937 5.224346 36 H 4.792159 3.946026 5.489964 3.113944 5.218880 37 H 3.806422 4.633745 7.103604 3.859607 5.974480 38 H 5.276016 4.629981 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955275 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603165 4.774821 5.498990 42 H 5.943786 3.474261 6.167611 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242424 6.757205 44 H 8.098455 6.428129 7.214910 4.653271 3.141504 45 H 4.459626 8.716005 12.724784 7.100432 7.999774 46 H 4.926662 7.452090 10.206547 3.994579 5.999495 47 H 6.805867 10.871039 14.588057 8.555689 9.653804 48 H 7.141061 9.908673 12.471232 6.240731 8.094065 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642111 12.615616 0.000000 10 C 3.241513 3.009683 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474146 4.460143 11.857890 1.542538 14 C 3.050988 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953577 2.585483 17 C 5.533394 3.768998 4.793830 12.268256 2.560017 18 C 1.384441 6.012515 7.770600 6.883893 4.468701 19 C 6.874406 5.290696 5.302369 14.259844 3.879736 20 C 6.870973 4.801307 5.348183 13.630005 3.857804 21 C 6.051684 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532471 7.996598 7.796692 4.857185 23 C 7.427014 5.450259 5.564816 14.544828 4.347098 24 C 2.462242 6.700525 8.589657 5.409709 5.570158 25 C 6.402055 1.327313 1.358541 11.662777 4.163408 26 C 3.756075 7.885406 9.661455 4.843463 6.866000 27 C 2.839150 6.478300 8.550104 4.846444 5.619274 28 C 4.892881 8.727911 10.568940 3.518430 7.961465 29 C 4.227275 7.475738 9.559838 3.520946 6.910805 30 C 5.089623 8.551516 10.529231 2.596307 7.988907 31 C 6.487794 9.674365 11.654764 1.164033 9.306506 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426973 2.165717 34 H 4.051309 3.318353 3.932518 11.096044 2.198731 35 H 2.827601 5.330974 7.220698 9.365196 2.846585 36 H 4.087760 5.565717 7.049371 11.111078 2.785710 37 H 3.283497 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091987 9.705721 1.947463 39 H 5.313817 3.614356 5.023483 11.576235 2.721008 40 H 7.600916 6.122091 5.853168 15.093022 4.741138 41 H 7.618096 5.378660 5.937735 14.050914 4.728058 42 H 6.403147 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399811 8.747857 7.766864 5.879750 44 H 7.109314 2.106054 2.153128 11.815274 5.000955 45 H 4.119025 8.312177 9.931799 5.643786 7.164714 46 H 2.457041 5.730341 7.888635 5.664870 4.831831 47 H 5.859344 9.680046 11.443569 3.498817 8.942905 48 H 4.855043 7.596716 9.742295 3.503369 7.229677 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874755 5.847799 20 C 4.763357 4.828570 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212385 6.554951 24 C 4.958615 5.569066 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194849 6.717987 8.379657 6.637360 4.749028 27 C 5.235704 5.800028 7.084962 5.411818 4.131519 28 C 7.387081 7.837573 9.481635 7.716435 5.997690 29 C 6.600338 7.063816 8.354729 6.686959 5.520034 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962616 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024064 45 H 6.384081 6.908010 8.652053 6.940948 4.881736 46 H 4.579956 5.191897 6.236087 4.654937 3.720349 47 H 8.327712 8.744642 10.467193 8.689940 6.895534 48 H 7.060018 7.484239 8.597876 7.017000 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805974 4.352057 6.840913 4.573875 5.043308 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217414 25 C 4.956725 4.416603 7.272375 5.641808 5.158815 26 C 9.162229 9.209602 2.517896 10.531441 10.576826 27 C 8.138288 7.622343 2.489575 9.448129 8.999687 28 C 10.356836 10.203583 3.790191 11.719911 11.585261 29 C 9.459648 8.791312 3.771811 10.753234 10.159586 30 C 10.498889 10.024467 4.287608 11.829374 11.404245 31 C 11.845390 11.243214 5.719866 13.162126 12.614279 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150026 4.513187 3.632499 5.486136 5.771246 34 H 2.901653 4.138219 4.797320 4.180592 5.133444 35 H 4.585685 3.871388 4.122717 5.609731 5.026198 36 H 3.396505 3.027139 5.370721 4.181597 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727555 4.830876 7.113647 4.420542 5.399417 43 H 7.614369 8.389060 2.218597 8.953260 9.637652 44 H 5.848151 4.977509 7.979139 6.432625 5.630221 45 H 9.289910 9.603801 2.749819 10.659581 10.943634 46 H 7.373676 6.661007 2.676362 8.640301 8.028270 47 H 11.289515 11.234504 4.665268 12.660546 12.614380 48 H 9.794298 8.868627 4.638838 11.034992 10.205876 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118686 8.891065 0.000000 24 C 7.808633 2.546142 9.845982 0.000000 25 C 2.096542 7.723283 5.706257 7.934610 0.000000 26 C 8.868944 3.039611 11.152168 1.406588 9.066617 27 C 7.936389 3.785969 9.804166 1.406209 7.702141 28 C 9.889270 4.425659 12.257751 2.431607 9.869693 29 C 9.059433 4.970881 11.040473 2.431449 8.627995 30 C 9.982939 5.237012 12.215369 2.813405 9.676537 31 C 11.200034 6.645678 13.488118 4.245679 10.739935 32 H 4.987357 4.229479 4.849481 5.704779 6.083196 33 H 3.211531 3.872678 6.152169 4.639154 3.882418 34 H 2.657685 4.647863 5.123997 6.047187 4.151559 35 H 6.444107 4.884758 5.766842 4.929722 6.572525 36 H 6.206068 5.795436 4.357343 6.425138 6.646285 37 H 7.052039 4.632481 5.965932 5.385463 7.644048 38 H 3.708979 5.719581 5.165676 5.633063 3.180314 39 H 4.731571 7.338948 3.378339 7.478492 4.354885 40 H 5.081563 8.537164 2.164755 10.008284 6.384891 41 H 5.827954 9.486181 2.145993 9.897098 5.629581 42 H 1.080824 6.995118 5.199195 8.199056 3.155421 43 H 7.676023 1.079824 9.863068 2.953293 8.538012 44 H 3.141001 8.543576 6.308620 8.499102 1.081058 45 H 9.047037 2.742929 11.397149 2.166785 9.472341 46 H 7.318636 4.048890 8.898920 2.148982 6.977289 47 H 10.750907 5.085912 13.248468 3.414307 10.791251 48 H 9.363636 5.911743 11.191069 3.414182 8.700679 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417767 33 H 5.737483 4.919882 6.828993 6.155772 7.016890 34 H 7.088894 6.485691 8.300299 7.790041 8.618189 35 H 6.265256 4.727624 7.209797 5.916508 7.067706 36 H 7.719039 6.400130 8.782340 7.643958 8.757384 37 H 6.542000 5.591796 7.647011 6.848330 7.788462 38 H 6.968487 5.261067 7.813479 6.331159 7.543004 39 H 8.871368 7.075452 9.757756 8.151948 9.444710 40 H 11.180759 10.266050 12.418313 11.598634 12.618269 41 H 11.281332 9.550882 12.218187 10.634123 11.930878 42 H 9.191326 8.490127 10.293136 9.670310 10.518879 43 H 2.930776 4.329793 4.270006 5.333138 5.316471 44 H 9.628241 8.115807 10.317767 8.917012 9.997314 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903082 1.774249 38 H 8.706549 4.050764 2.605250 3.473452 3.495094 39 H 10.594613 4.317732 4.553259 4.597394 3.562717 40 H 13.977861 4.505864 6.160836 4.659638 6.480030 41 H 13.078827 5.804859 6.626887 6.134030 5.586652 42 H 11.782947 4.949544 3.596887 2.559688 6.876187 43 H 6.654797 5.163670 4.723456 5.438742 5.937392 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867131 5.949281 7.117159 6.727719 46 H 4.607560 5.584865 4.428551 5.976694 3.873395 47 H 2.679847 8.980369 7.719616 9.141929 8.228030 48 H 2.681615 8.062944 6.639312 8.306938 6.133135 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986713 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812202 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711030 43 H 6.827229 5.587350 6.720142 8.402111 9.377418 44 H 7.336353 8.394760 3.707971 4.753275 7.210396 45 H 8.027490 6.749896 7.501787 9.376939 11.219764 46 H 5.571669 4.982037 4.346183 6.057589 9.511330 47 H 9.767169 8.559463 8.845164 10.815278 13.320756 48 H 7.890394 7.263339 6.407441 8.122888 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359745 0.000000 45 H 11.718433 9.246721 2.269496 10.116275 0.000000 46 H 8.533405 7.936963 4.799432 7.367418 4.300682 47 H 13.268793 11.107481 4.719935 11.245558 2.456075 48 H 10.577484 10.065045 6.354227 8.869274 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063932361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3196 629. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000001134 -0.000000789 2 9 0.000000177 -0.000001107 -0.000000303 3 9 0.000000034 -0.000000001 -0.000000099 4 8 -0.000000068 0.000000461 0.000000136 5 7 -0.000000239 -0.000000408 0.000001148 6 7 0.000000084 -0.000000028 -0.000000408 7 7 -0.000000163 0.000000104 0.000001107 8 7 -0.000000254 -0.000000754 0.000001992 9 7 -0.000000237 0.000001493 0.000000095 10 6 0.000000062 -0.000000111 0.000000054 11 6 0.000000149 -0.000000189 -0.000000610 12 6 0.000000029 -0.000000665 0.000000459 13 6 0.000000055 -0.000000029 -0.000000059 14 6 0.000000187 0.000000314 -0.000001100 15 6 0.000000308 -0.000000283 -0.000000664 16 6 0.000000044 -0.000000629 0.000000060 17 6 -0.000000147 0.000000504 -0.000000026 18 6 0.000000041 -0.000000191 -0.000000662 19 6 0.000000055 -0.000000569 -0.000000228 20 6 -0.000000119 0.000000497 0.000000092 21 6 -0.000000333 -0.000000754 0.000001433 22 6 0.000000259 -0.000000878 -0.000000695 23 6 0.000000068 -0.000000001 -0.000000094 24 6 0.000000082 0.000000110 -0.000000374 25 6 -0.000000387 -0.000000158 0.000002047 26 6 0.000000161 -0.000000096 -0.000000504 27 6 -0.000000056 0.000000737 -0.000000281 28 6 -0.000000008 0.000000249 -0.000000399 29 6 -0.000000038 0.000001069 -0.000000039 30 6 -0.000000051 0.000000857 -0.000000187 31 6 -0.000000115 0.000001220 -0.000000050 32 1 0.000000218 -0.000000600 -0.000000776 33 1 -0.000000022 -0.000000537 0.000000519 34 1 0.000000008 -0.000001053 0.000000354 35 1 0.000000089 0.000000765 -0.000000906 36 1 0.000000147 0.000000451 -0.000001104 37 1 0.000000262 0.000000241 -0.000001523 38 1 -0.000000191 0.000000587 0.000000668 39 1 -0.000000117 0.000000895 0.000000205 40 1 0.000000187 -0.000000984 -0.000000295 41 1 -0.000000129 0.000000933 0.000000170 42 1 -0.000000094 -0.000001325 0.000001261 43 1 0.000000326 -0.000001183 -0.000000736 44 1 -0.000000466 0.000000246 0.000002252 45 1 0.000000185 -0.000000562 -0.000000637 46 1 -0.000000069 0.000000891 -0.000000146 47 1 0.000000076 0.000000068 -0.000000421 48 1 -0.000000202 0.000001536 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000036 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 3.05D-11 DEPred=-6.44D-12 R=-4.73D+00 Trust test=-4.73D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.61752898D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13412 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 0.00000 0.00000 0.00000 0.00000 1.09304 D12 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D13 2.11964 -0.00000 0.00000 -0.00000 -0.00000 2.11964 D14 -2.07550 0.00000 0.00000 -0.00000 -0.00000 -2.07550 D15 -0.01691 0.00000 0.00000 0.00000 0.00000 -0.01691 D16 -0.00415 -0.00000 0.00000 -0.00000 -0.00000 -0.00415 D17 -3.13951 0.00000 0.00000 0.00000 0.00000 -3.13951 D18 -3.12112 -0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 0.00000 0.00000 0.02671 D20 -0.00691 -0.00000 0.00000 -0.00000 -0.00000 -0.00691 D21 -3.11434 -0.00000 0.00000 -0.00000 -0.00000 -3.11434 D22 0.00395 0.00000 0.00000 0.00000 0.00000 0.00395 D23 -3.13386 0.00000 0.00000 -0.00000 -0.00000 -3.13387 D24 0.00535 -0.00000 0.00000 -0.00000 -0.00000 0.00535 D25 -3.14103 -0.00000 0.00000 -0.00000 -0.00000 -3.14103 D26 0.00689 0.00000 0.00000 0.00000 0.00000 0.00689 D27 -3.14123 -0.00000 0.00000 -0.00000 -0.00000 -3.14123 D28 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D29 3.13872 -0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90958 -0.00000 0.00000 0.00000 0.00000 -0.90958 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80531 -0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24238 -0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 0.00000 0.00000 0.00000 0.00000 1.18469 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D38 -0.87884 0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 -0.00000 -0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 -0.00000 -0.00000 -0.93024 D41 -3.03004 -0.00000 0.00000 -0.00000 -0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08074 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 0.00000 0.00000 -0.00000 -0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 0.00000 0.00000 -0.00000 -0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00133 D52 -0.98189 0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 0.00000 0.00000 1.96596 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21212 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 -2.13129 D66 0.97382 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0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13663 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00084 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05830 -0.00000 0.00000 -0.00005 -0.00005 -3.05835 D90 0.08421 -0.00000 0.00000 -0.00005 -0.00005 0.08416 D91 0.08758 -0.00000 0.00000 -0.00006 -0.00006 0.08752 D92 -3.05310 -0.00000 0.00000 -0.00006 -0.00006 -3.05315 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-9.799516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798327 2.573593 2 9 0 -3.572326 -1.095909 1.759670 3 9 0 -7.055162 -1.116405 -1.391827 4 8 0 -0.881664 0.251765 -1.296566 5 7 0 -2.100863 2.061814 0.695098 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763934 -0.428290 8 7 0 -3.431124 3.812776 0.715478 9 7 0 8.647342 1.037877 -1.643441 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421190 0.808183 0.996139 13 6 0 -3.056807 -0.467987 -0.479438 14 6 0 -0.814545 -2.554460 -0.941471 15 6 0 0.474557 -1.415535 0.869726 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549153 -0.280409 -1.777047 18 6 0 2.658456 -1.001100 1.070192 19 6 0 -5.327561 -1.112581 0.206106 20 6 0 -4.888650 -0.493080 -2.102009 21 6 0 -3.084928 2.704285 1.356078 22 6 0 2.416299 -1.385633 2.367686 23 6 0 -5.756779 -0.905724 -1.099517 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368148 26 6 0 5.139250 -0.614004 1.258921 27 6 0 4.010811 -0.107294 -0.819313 28 6 0 6.345900 -0.201154 0.711875 29 6 0 5.213349 0.307428 -1.376608 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636226 0.691124 -1.182595 32 1 0 -1.540982 -2.026098 1.019277 33 1 0 -0.359505 1.019334 1.139400 34 1 0 -1.841208 0.425656 1.925553 35 1 0 -0.158878 -2.148440 -1.712443 36 1 0 -1.805015 -2.721179 -1.371822 37 1 0 -0.415316 -3.518361 -0.614481 38 1 0 -1.052802 1.212438 -1.364471 39 1 0 -2.850142 0.033517 -2.542590 40 1 0 -6.007876 -1.435809 0.984260 41 1 0 -5.258281 -0.344629 -3.109978 42 1 0 -3.504667 2.338147 2.282329 43 1 0 3.104593 -1.445432 3.197563 44 1 0 -2.617168 4.566071 -1.130051 45 1 0 5.127244 -0.977094 2.280985 46 1 0 3.098143 -0.075181 -1.402107 47 1 0 7.255162 -0.238602 1.301752 48 1 0 5.246841 0.665978 -2.399668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155361 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149220 4.802185 7 N 6.021779 4.783941 6.616474 2.806757 1.362279 8 N 7.242202 5.020504 6.470798 4.819633 2.199063 9 N 9.388163 12.862912 15.851589 9.567667 11.047222 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743292 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948432 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330733 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762168 3.700683 18 C 2.554217 6.269530 10.021437 4.438881 5.672147 19 C 6.561746 2.344075 2.353298 4.887276 4.552744 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040747 3.852521 6.157225 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194649 5.923444 23 C 7.528235 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645588 11.182517 5.224102 6.603761 25 C 7.163262 5.423260 6.704746 4.054563 2.099988 26 C 4.729097 8.739253 12.489298 6.597838 7.739323 27 C 4.998042 8.070470 11.126628 4.928794 6.659657 28 C 6.106560 10.013474 13.596018 7.515095 8.744661 29 C 6.318789 9.433646 12.350867 6.095793 7.801765 30 C 6.798241 10.333817 13.540947 7.306323 8.779783 31 C 8.226543 11.725274 14.803642 8.529975 10.010765 32 H 2.780858 2.353676 6.086636 3.314587 4.138790 33 H 3.351905 3.896307 7.469961 2.606864 2.077617 34 H 3.478420 2.310725 6.369323 3.366453 2.063602 35 H 4.396067 4.981467 6.980446 2.540937 5.224347 36 H 4.792158 3.946027 5.489968 3.113942 5.218879 37 H 3.806421 4.633744 7.103606 3.859608 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893332 40 H 6.955271 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498987 42 H 5.943788 3.474261 6.167606 4.903225 2.136897 43 H 2.457794 6.838929 11.153089 6.242429 6.757209 44 H 8.098459 6.428128 7.214906 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100419 7.999721 46 H 4.926664 7.452106 10.206560 3.994609 5.999557 47 H 6.805867 10.871024 14.588053 8.555679 9.653763 48 H 7.141062 9.908685 12.471244 6.240752 8.094114 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642117 12.615621 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857893 1.542538 14 C 3.050991 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533397 3.768996 4.793827 12.268261 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468701 19 C 6.874407 5.290695 5.302365 14.259846 3.879736 20 C 6.870976 4.801305 5.348178 13.630010 3.857804 21 C 6.051683 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532474 7.996599 7.796694 4.857186 23 C 7.427016 5.450256 5.564812 14.544833 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662784 4.163408 26 C 3.756077 7.885376 9.661419 4.843462 6.865991 27 C 2.839148 6.478336 8.550142 4.846444 5.619286 28 C 4.892882 8.727886 10.568909 3.518430 7.961458 29 C 4.227274 7.475771 9.559875 3.520946 6.910815 30 C 5.089623 8.551520 10.529234 2.596307 7.988908 31 C 6.487794 9.674370 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051306 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565715 7.049370 11.111077 2.785709 37 H 3.283500 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313821 3.614354 5.023480 11.576241 2.721008 40 H 7.600916 6.122090 5.853165 15.093023 4.741138 41 H 7.618100 5.378657 5.937730 14.050922 4.728058 42 H 6.403145 3.239101 2.152896 12.836421 4.033930 43 H 3.363211 7.399818 8.747862 7.766866 5.879752 44 H 7.109314 2.106054 2.153127 11.815283 5.000955 45 H 4.119029 8.312124 9.931734 5.643786 7.164699 46 H 2.457036 5.730411 7.888708 5.664870 4.831855 47 H 5.859346 9.680004 11.443517 3.498817 8.942893 48 H 4.855041 7.596773 9.742359 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945569 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569064 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717963 8.379651 6.637377 4.749029 27 C 5.235702 5.800051 7.084972 5.411803 4.131518 28 C 7.387083 7.837553 9.481630 7.716448 5.997691 29 C 6.600336 7.063837 8.354739 6.686947 5.520033 30 C 7.569652 7.996582 9.478826 7.745896 6.328445 31 C 8.946677 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106205 3.433351 5.650709 6.483477 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907969 8.652041 6.940977 4.881739 46 H 4.579952 5.191944 6.236106 4.654905 3.720347 47 H 8.327715 8.744611 10.467184 8.689961 6.895536 48 H 7.060015 7.484274 8.597891 7.016977 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352054 6.840911 4.573872 5.043304 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474391 9.299760 9.217418 25 C 4.956724 4.416600 7.272374 5.641805 5.158812 26 C 9.162221 9.209600 2.517896 10.531435 10.576825 27 C 8.138296 7.622354 2.489576 9.448137 8.999697 28 C 10.356829 10.203582 3.790191 11.719906 11.585260 29 C 9.459656 8.791323 3.771811 10.753241 10.159596 30 C 10.498890 10.024472 4.287608 11.829375 11.404250 31 C 11.845391 11.243219 5.719866 13.162128 12.614284 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632497 5.486135 5.771246 34 H 2.901651 4.138218 4.797317 4.180589 5.133442 35 H 4.585687 3.871393 4.122720 5.609734 5.026203 36 H 3.396506 3.027141 5.370723 4.181600 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727554 4.830874 7.113644 4.420539 5.399413 43 H 7.614368 8.389062 2.218597 8.953258 9.637653 44 H 5.848150 4.977507 7.979139 6.432623 5.630217 45 H 9.289896 9.603794 2.749820 10.659570 10.943630 46 H 7.373692 6.661025 2.676363 8.640315 8.028285 47 H 11.289504 11.234499 4.665268 12.660537 12.614377 48 H 9.794312 8.868643 4.638838 11.035004 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723284 5.706254 7.934609 0.000000 26 C 8.868910 3.039610 11.152165 1.406588 9.066583 27 C 7.936423 3.785972 9.804174 1.406209 7.702180 28 C 9.889241 4.425659 12.257748 2.431607 9.869664 29 C 9.059464 4.970883 11.040482 2.431449 8.628033 30 C 9.982940 5.237013 12.215372 2.813405 9.676541 31 C 11.200036 6.645679 13.488121 4.245679 10.739940 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872679 6.152168 4.639152 3.882418 34 H 2.657685 4.647862 5.123994 6.047184 4.151559 35 H 6.444108 4.884758 5.766847 4.929725 6.572526 36 H 6.206067 5.795437 4.357347 6.425141 6.646283 37 H 7.052039 4.632482 5.965933 5.385468 7.644048 38 H 3.708980 5.719583 5.165677 5.633063 3.180315 39 H 4.731568 7.338951 3.378339 7.478496 4.354883 40 H 5.081560 8.537161 2.164755 10.008283 6.384888 41 H 5.827949 9.486183 2.145993 9.897102 5.629577 42 H 1.080824 6.995117 5.199191 8.199052 3.155421 43 H 7.676027 1.079824 9.863067 2.953294 8.538017 44 H 3.141000 8.543578 6.308616 8.499102 1.081058 45 H 9.046976 2.742926 11.397142 2.166785 9.472280 46 H 7.318701 4.048893 8.898933 2.148982 6.977364 47 H 10.750860 5.085911 13.248462 3.414307 10.791202 48 H 9.363690 5.911745 11.191081 3.414182 8.700745 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537015 8.417767 33 H 5.737455 4.919910 6.828970 6.155795 7.016890 34 H 7.088870 6.485711 8.300279 7.790059 8.618188 35 H 6.265274 4.727607 7.209811 5.916494 7.067707 36 H 7.719054 6.400116 8.782353 7.643946 8.757385 37 H 6.542027 5.591774 7.647033 6.848311 7.788464 38 H 6.968470 5.261090 7.813465 6.331180 7.543006 39 H 8.871367 7.075464 9.757756 8.151959 9.444716 40 H 11.180752 10.266057 12.418307 11.598641 12.618269 41 H 11.281333 9.550892 12.218189 10.634133 11.930885 42 H 9.191292 8.490158 10.293107 9.670339 10.518880 43 H 2.930773 4.329797 4.270005 5.333142 5.316473 44 H 9.628207 8.115849 10.317737 8.917053 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482566 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495095 39 H 10.594619 4.317732 4.553259 4.597393 3.562722 40 H 13.977862 4.505864 6.160835 4.659636 6.480033 41 H 13.078834 5.804860 6.626886 6.134028 5.586658 42 H 11.782949 4.949545 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723461 5.438744 5.937391 44 H 10.961298 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867136 5.949232 7.117118 6.727749 46 H 4.607560 5.584860 4.428607 5.976734 3.873357 47 H 2.679847 8.980372 7.719580 9.141899 8.228052 48 H 2.681615 8.062940 6.639351 8.306968 6.133109 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718243 2.451174 0.000000 40 H 4.986717 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812204 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711027 43 H 6.827228 5.587349 6.720146 8.402114 9.377414 44 H 7.336352 8.394760 3.707971 4.753272 7.210394 45 H 8.027517 6.749943 7.501758 9.376935 11.219751 46 H 5.571640 4.981991 4.346231 6.057608 9.511343 47 H 9.767189 8.559497 8.845141 10.815276 13.320746 48 H 7.890371 7.263305 6.407476 8.122904 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532545 7.670427 0.000000 44 H 5.916973 4.170808 9.359752 0.000000 45 H 11.718431 9.246660 2.269487 10.116213 0.000000 46 H 8.533420 7.937023 4.799437 7.367497 4.300682 47 H 13.268792 11.107434 4.719932 11.245507 2.456074 48 H 10.577498 10.065095 6.354232 8.869345 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062324533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2417 909. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000001077 -0.000000792 2 9 0.000000188 -0.000001136 -0.000000210 3 9 0.000000040 -0.000000002 -0.000000093 4 8 -0.000000126 0.000000536 0.000000264 5 7 -0.000000034 -0.000000693 0.000001039 6 7 0.000000148 0.000000092 -0.000000569 7 7 -0.000000388 -0.000000005 0.000001633 8 7 -0.000000304 -0.000000540 0.000001828 9 7 -0.000000111 0.000001540 0.000000034 10 6 -0.000000021 -0.000000030 -0.000000030 11 6 0.000000137 -0.000000209 -0.000000638 12 6 -0.000000073 -0.000000517 0.000000519 13 6 -0.000000019 -0.000000087 0.000000055 14 6 0.000000153 0.000000388 -0.000001035 15 6 0.000000033 -0.000000416 -0.000000611 16 6 0.000000106 -0.000000527 -0.000000384 17 6 -0.000000029 0.000000461 0.000000185 18 6 0.000000216 -0.000000313 -0.000000456 19 6 0.000000145 -0.000000572 -0.000000164 20 6 -0.000000026 0.000000521 0.000000063 21 6 -0.000000083 -0.000000934 0.000001409 22 6 0.000000229 -0.000000817 -0.000000757 23 6 -0.000000057 -0.000000043 -0.000000051 24 6 0.000000018 0.000000129 -0.000000468 25 6 -0.000000423 0.000000070 0.000001787 26 6 0.000000051 -0.000000133 -0.000000486 27 6 -0.000000026 0.000000712 -0.000000128 28 6 0.000000117 0.000000242 -0.000000357 29 6 -0.000000191 0.000001097 -0.000000125 30 6 -0.000000056 0.000000838 -0.000000146 31 6 -0.000000168 0.000001198 -0.000000010 32 1 0.000000221 -0.000000601 -0.000000811 33 1 -0.000000055 -0.000000560 0.000000522 34 1 0.000000094 -0.000001023 0.000000311 35 1 0.000000110 0.000000752 -0.000000940 36 1 0.000000177 0.000000461 -0.000001087 37 1 0.000000290 0.000000233 -0.000001527 38 1 -0.000000187 0.000000453 0.000000625 39 1 -0.000000158 0.000000892 0.000000200 40 1 0.000000156 -0.000000983 -0.000000305 41 1 -0.000000140 0.000000933 0.000000145 42 1 -0.000000101 -0.000001387 0.000001302 43 1 0.000000243 -0.000001163 -0.000000794 44 1 -0.000000474 0.000000281 0.000002240 45 1 0.000000204 -0.000000584 -0.000000678 46 1 -0.000000069 0.000000915 -0.000000149 47 1 0.000000080 0.000000052 -0.000000444 48 1 -0.000000180 0.000001557 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000033 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.68D-11 DEPred=-9.80D-12 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.11296036D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.694819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798316 2.573600 2 9 0 -3.572330 -1.095904 1.759672 3 9 0 -7.055160 -1.116413 -1.391832 4 8 0 -0.881663 0.251762 -1.296564 5 7 0 -2.100863 2.061816 0.695093 6 7 0 1.546229 -1.029832 0.246300 7 7 0 -1.783322 2.763933 -0.428296 8 7 0 -3.431123 3.812779 0.715467 9 7 0 8.647339 1.037881 -1.643443 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586822 0.253547 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941462 15 6 0 0.474557 -1.415533 0.869732 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549151 -0.280416 -1.777047 18 6 0 2.658455 -1.001098 1.070195 19 6 0 -5.327562 -1.112582 0.206105 20 6 0 -4.888646 -0.493089 -2.102011 21 6 0 -3.084928 2.704290 1.356070 22 6 0 2.416299 -1.385623 2.367691 23 6 0 -5.756778 -0.905730 -1.099520 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611852 3.799153 -0.368159 26 6 0 5.139256 -0.614040 1.258908 27 6 0 4.010803 -0.107259 -0.819301 28 6 0 6.345906 -0.201189 0.711862 29 6 0 5.213340 0.307464 -1.376596 30 6 0 6.392703 0.264633 -0.614116 31 6 0 7.636223 0.691127 -1.182597 32 1 0 -1.540983 -2.026095 1.019284 33 1 0 -0.359506 1.019337 1.139400 34 1 0 -1.841210 0.425662 1.925553 35 1 0 -0.158878 -2.148445 -1.712435 36 1 0 -1.805014 -2.721184 -1.371811 37 1 0 -0.415314 -3.518362 -0.614469 38 1 0 -1.052802 1.212433 -1.364473 39 1 0 -2.850139 0.033508 -2.542591 40 1 0 -6.007878 -1.435808 0.984258 41 1 0 -5.258276 -0.344641 -3.109982 42 1 0 -3.504669 2.338154 2.282321 43 1 0 3.104593 -1.445415 3.197568 44 1 0 -2.617164 4.566069 -1.130064 45 1 0 5.127257 -0.977163 2.280961 46 1 0 3.098129 -0.075120 -1.402085 47 1 0 7.255174 -0.238665 1.301728 48 1 0 5.246826 0.666042 -2.399646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245114 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149218 4.802185 7 N 6.021776 4.783941 6.616477 2.806757 1.362279 8 N 7.242200 5.020506 6.470803 4.819633 2.199063 9 N 9.388163 12.862913 15.851585 9.567664 11.047218 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743290 2.972531 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063887 15 C 1.768499 4.155893 7.867705 3.051564 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506996 17 C 6.304471 3.629592 3.624828 2.762167 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672147 19 C 6.561749 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040746 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194646 5.923443 23 C 7.528236 3.603187 1.347453 5.014514 5.039115 24 C 4.000362 7.645591 11.182515 5.224099 6.603762 25 C 7.163260 5.423261 6.704750 4.054563 2.099989 26 C 4.729097 8.739261 12.489299 6.597842 7.739342 27 C 4.998041 8.070466 11.126622 4.928783 6.659634 28 C 6.106560 10.013482 13.596018 7.515097 8.744677 29 C 6.318788 9.433642 12.350860 6.095783 7.801744 30 C 6.798241 10.333819 13.540943 7.306320 8.779781 31 C 8.226542 11.725276 14.803639 8.529972 10.010762 32 H 2.780859 2.353678 6.086637 3.314587 4.138790 33 H 3.351901 3.896308 7.469962 2.606864 2.077617 34 H 3.478419 2.310726 6.369326 3.366453 2.063602 35 H 4.396068 4.981467 6.980442 2.540936 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806422 4.633745 7.103605 3.859607 5.974480 38 H 5.276016 4.629981 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893333 40 H 6.955274 2.578507 2.616222 5.859020 5.251834 41 H 8.399981 5.207719 2.603164 4.774821 5.498989 42 H 5.943787 3.474262 6.167610 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242425 6.757205 44 H 8.098456 6.428130 7.214910 4.653271 3.141504 45 H 4.459626 8.716000 12.724782 7.100427 7.999755 46 H 4.926662 7.452096 10.206551 3.994588 5.999514 47 H 6.805867 10.871035 14.588055 8.555685 9.653789 48 H 7.141061 9.908677 12.471234 6.240737 8.094080 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642111 12.615615 0.000000 10 C 3.241513 3.009683 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474147 4.460143 11.857890 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739072 12.953577 2.585484 17 C 5.533395 3.768998 4.793830 12.268256 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290697 5.302369 14.259844 3.879737 20 C 6.870974 4.801307 5.348182 13.630005 3.857804 21 C 6.051683 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532471 7.996598 7.796693 4.857185 23 C 7.427014 5.450259 5.564816 14.544829 4.347098 24 C 2.462241 6.700524 8.589655 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662777 4.163408 26 C 3.756075 7.885395 9.661442 4.843463 6.865996 27 C 2.839149 6.478311 8.550115 4.846444 5.619277 28 C 4.892882 8.727901 10.568928 3.518430 7.961462 29 C 4.227275 7.475747 9.559849 3.520947 6.910808 30 C 5.089623 8.551516 10.529230 2.596307 7.988907 31 C 6.487794 9.674365 11.654763 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426973 2.165717 34 H 4.051308 3.318353 3.932518 11.096044 2.198731 35 H 2.827601 5.330974 7.220698 9.365196 2.846585 36 H 4.087761 5.565717 7.049371 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791742 1.953776 4.091987 9.705721 1.947463 39 H 5.313818 3.614355 5.023482 11.576235 2.721008 40 H 7.600917 6.122092 5.853168 15.093023 4.741138 41 H 7.618097 5.378659 5.937734 14.050915 4.728058 42 H 6.403146 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399812 8.747858 7.766864 5.879751 44 H 7.109313 2.106054 2.153127 11.815274 5.000955 45 H 4.119026 8.312158 9.931776 5.643786 7.164709 46 H 2.457039 5.730363 7.888658 5.664870 4.831839 47 H 5.859345 9.680030 11.443550 3.498818 8.942901 48 H 4.855042 7.596733 9.742314 3.503369 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212386 6.554951 24 C 4.958615 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637366 4.749028 27 C 5.235703 5.800035 7.084965 5.411813 4.131519 28 C 7.387082 7.837566 9.481633 7.716439 5.997690 29 C 6.600337 7.063822 8.354732 6.686955 5.520034 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260864 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106207 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131157 2.887205 3.962616 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384083 6.907996 8.652049 6.940958 4.881737 46 H 4.579954 5.191913 6.236093 4.654926 3.720348 47 H 8.327713 8.744631 10.467190 8.689947 6.895535 48 H 7.060017 7.484250 8.597880 7.016992 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352056 6.840912 4.573876 5.043307 22 C 6.693528 7.347580 1.374770 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217415 25 C 4.956726 4.416603 7.272373 5.641808 5.158815 26 C 9.162227 9.209601 2.517896 10.531439 10.576825 27 C 8.138290 7.622346 2.489575 9.448131 8.999689 28 C 10.356834 10.203582 3.790191 11.719909 11.585260 29 C 9.459650 8.791314 3.771811 10.753236 10.159588 30 C 10.498890 10.024467 4.287608 11.829374 11.404246 31 C 11.845390 11.243214 5.719866 13.162127 12.614279 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632498 5.486136 5.771246 34 H 2.901653 4.138219 4.797319 4.180592 5.133444 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727556 4.830876 7.113645 4.420542 5.399416 43 H 7.614369 8.389060 2.218597 8.953260 9.637652 44 H 5.848152 4.977509 7.979138 6.432626 5.630220 45 H 9.289906 9.603798 2.749819 10.659578 10.943632 46 H 7.373681 6.661012 2.676362 8.640305 8.028274 47 H 11.289511 11.234501 4.665268 12.660543 12.614378 48 H 9.794302 8.868631 4.638838 11.034995 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118686 8.891065 0.000000 24 C 7.808631 2.546142 9.845982 0.000000 25 C 2.096542 7.723282 5.706257 7.934608 0.000000 26 C 8.868932 3.039611 11.152167 1.406588 9.066604 27 C 7.936400 3.785970 9.804168 1.406209 7.702152 28 C 9.889259 4.425659 12.257750 2.431607 9.869682 29 C 9.059442 4.970881 11.040475 2.431449 8.628005 30 C 9.982938 5.237013 12.215369 2.813405 9.676536 31 C 11.200033 6.645678 13.488118 4.245679 10.739934 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872677 6.152169 4.639153 3.882418 34 H 2.657685 4.647862 5.123997 6.047186 4.151559 35 H 6.444107 4.884758 5.766843 4.929723 6.572525 36 H 6.206068 5.795437 4.357344 6.425139 6.646285 37 H 7.052039 4.632481 5.965933 5.385464 7.644048 38 H 3.708979 5.719581 5.165676 5.633062 3.180315 39 H 4.731570 7.338949 3.378339 7.478492 4.354885 40 H 5.081563 8.537164 2.164755 10.008284 6.384891 41 H 5.827953 9.486182 2.145993 9.897098 5.629581 42 H 1.080824 6.995117 5.199195 8.199054 3.155421 43 H 7.676023 1.079824 9.863068 2.953293 8.538012 44 H 3.141001 8.543575 6.308620 8.499101 1.081058 45 H 9.047016 2.742928 11.397147 2.166785 9.472320 46 H 7.318657 4.048891 8.898923 2.148982 6.977312 47 H 10.750890 5.085911 13.248466 3.414307 10.791233 48 H 9.363652 5.911743 11.191072 3.414182 8.700699 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737473 4.919891 6.828984 6.155779 7.016889 34 H 7.088886 6.485698 8.300292 7.790047 8.618188 35 H 6.265262 4.727618 7.209801 5.916503 7.067706 36 H 7.719044 6.400125 8.782344 7.643954 8.757384 37 H 6.542009 5.591788 7.647018 6.848323 7.788463 38 H 6.968481 5.261073 7.813474 6.331165 7.543004 39 H 8.871367 7.075455 9.757755 8.151950 9.444711 40 H 11.180757 10.266052 12.418311 11.598636 12.618269 41 H 11.281332 9.550884 12.218187 10.634124 11.930879 42 H 9.191315 8.490136 10.293125 9.670318 10.518879 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628228 8.115819 10.317755 8.917023 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903082 1.774249 38 H 8.706549 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597394 3.562718 40 H 13.977862 4.505865 6.160836 4.659638 6.480031 41 H 13.078828 5.804859 6.626886 6.134029 5.586654 42 H 11.782947 4.949545 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438742 5.937392 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949264 7.117146 6.727729 46 H 4.607560 5.584863 4.428569 5.976707 3.873383 47 H 2.679847 8.980371 7.719603 9.141919 8.228038 48 H 2.681615 8.062942 6.639324 8.306948 6.133126 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451172 0.000000 40 H 4.986714 6.178166 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536299 5.386982 4.711031 43 H 6.827229 5.587350 6.720143 8.402111 9.377417 44 H 7.336353 8.394760 3.707971 4.753274 7.210397 45 H 8.027499 6.749911 7.501776 9.376937 11.219760 46 H 5.571659 4.982021 4.346198 6.057594 9.511334 47 H 9.767175 8.559474 8.845155 10.815276 13.320754 48 H 7.890386 7.263327 6.407452 8.122892 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359746 0.000000 45 H 11.718431 9.246700 2.269493 10.116252 0.000000 46 H 8.533408 7.936982 4.799433 7.367443 4.300682 47 H 13.268791 11.107465 4.719934 11.245538 2.456075 48 H 10.577486 10.065060 6.354229 8.869295 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063401037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1478 494. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001117 -0.000000814 2 9 0.000000186 -0.000001098 -0.000000339 3 9 0.000000007 -0.000000006 -0.000000106 4 8 -0.000000065 0.000000482 0.000000155 5 7 -0.000000290 -0.000000323 0.000001104 6 7 0.000000037 -0.000000030 -0.000000462 7 7 -0.000000161 0.000000060 0.000001162 8 7 -0.000000321 -0.000000736 0.000002061 9 7 -0.000000262 0.000001483 0.000000106 10 6 0.000000026 -0.000000106 0.000000047 11 6 0.000000159 -0.000000195 -0.000000619 12 6 0.000000000 -0.000000638 0.000000453 13 6 0.000000032 -0.000000035 -0.000000039 14 6 0.000000186 0.000000321 -0.000001094 15 6 0.000000283 -0.000000299 -0.000000632 16 6 0.000000094 -0.000000615 0.000000053 17 6 -0.000000118 0.000000501 0.000000011 18 6 0.000000050 -0.000000201 -0.000000638 19 6 0.000000074 -0.000000572 -0.000000205 20 6 -0.000000104 0.000000504 0.000000072 21 6 -0.000000277 -0.000000851 0.000001469 22 6 0.000000237 -0.000000894 -0.000000641 23 6 0.000000064 -0.000000003 -0.000000096 24 6 0.000000125 0.000000117 -0.000000364 25 6 -0.000000307 -0.000000200 0.000001967 26 6 0.000000168 -0.000000096 -0.000000496 27 6 -0.000000056 0.000000735 -0.000000284 28 6 -0.000000014 0.000000244 -0.000000380 29 6 -0.000000033 0.000001079 -0.000000067 30 6 -0.000000074 0.000000847 -0.000000170 31 6 -0.000000069 0.000001238 -0.000000071 32 1 0.000000218 -0.000000600 -0.000000780 33 1 -0.000000026 -0.000000544 0.000000521 34 1 0.000000016 -0.000001053 0.000000345 35 1 0.000000085 0.000000758 -0.000000903 36 1 0.000000155 0.000000453 -0.000001100 37 1 0.000000262 0.000000246 -0.000001525 38 1 -0.000000187 0.000000582 0.000000660 39 1 -0.000000132 0.000000890 0.000000206 40 1 0.000000182 -0.000000985 -0.000000294 41 1 -0.000000132 0.000000933 0.000000165 42 1 -0.000000091 -0.000001314 0.000001245 43 1 0.000000317 -0.000001179 -0.000000743 44 1 -0.000000471 0.000000275 0.000002231 45 1 0.000000189 -0.000000564 -0.000000656 46 1 -0.000000083 0.000000897 -0.000000155 47 1 0.000000080 0.000000065 -0.000000428 48 1 -0.000000198 0.000001541 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000033 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.55D-11 DEPred=-4.69D-12 R=-3.29D+00 Trust test=-3.29D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.22998754D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.788118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798326 2.573592 2 9 0 -3.572326 -1.095910 1.759669 3 9 0 -7.055162 -1.116405 -1.391828 4 8 0 -0.881664 0.251767 -1.296566 5 7 0 -2.100863 2.061814 0.695099 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783324 2.763935 -0.428288 8 7 0 -3.431125 3.812776 0.715481 9 7 0 8.647343 1.037875 -1.643441 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586822 0.253540 12 6 0 -1.421190 0.808182 0.996139 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554459 -0.941473 15 6 0 0.474557 -1.415535 0.869726 16 6 0 -3.985490 -0.887742 0.477581 17 6 0 -3.549154 -0.280408 -1.777047 18 6 0 2.658456 -1.001100 1.070192 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888650 -0.493079 -2.102009 21 6 0 -3.084928 2.704284 1.356079 22 6 0 2.416299 -1.385632 2.367685 23 6 0 -5.756779 -0.905724 -1.099517 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368146 26 6 0 5.139249 -0.613999 1.258923 27 6 0 4.010812 -0.107299 -0.819315 28 6 0 6.345899 -0.201150 0.711876 29 6 0 5.213351 0.307422 -1.376610 30 6 0 6.392706 0.264630 -0.614115 31 6 0 7.636227 0.691123 -1.182595 32 1 0 -1.540982 -2.026098 1.019276 33 1 0 -0.359506 1.019334 1.139401 34 1 0 -1.841208 0.425655 1.925553 35 1 0 -0.158878 -2.148439 -1.712444 36 1 0 -1.805014 -2.721178 -1.371823 37 1 0 -0.415315 -3.518360 -0.614483 38 1 0 -1.052802 1.212439 -1.364471 39 1 0 -2.850143 0.033518 -2.542591 40 1 0 -6.007876 -1.435810 0.984259 41 1 0 -5.258281 -0.344627 -3.109978 42 1 0 -3.504668 2.338145 2.282330 43 1 0 3.104592 -1.445432 3.197562 44 1 0 -2.617169 4.566072 -1.130049 45 1 0 5.127243 -0.977086 2.280988 46 1 0 3.098145 -0.075190 -1.402111 47 1 0 7.255160 -0.238594 1.301755 48 1 0 5.246843 0.665968 -2.399671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155360 3.642764 6.245111 2.954563 0.000000 6 N 2.575860 5.338003 8.756420 3.149220 4.802186 7 N 6.021778 4.783940 6.616474 2.806757 1.362279 8 N 7.242201 5.020504 6.470797 4.819633 2.199063 9 N 9.388164 12.862912 15.851590 9.567668 11.047224 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392897 2.404876 3.867850 12 C 3.743291 2.972529 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922587 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155890 7.867705 3.051565 4.330733 16 C 5.261367 1.363008 3.601370 3.752307 3.506994 17 C 6.304471 3.629592 3.624828 2.762168 3.700683 18 C 2.554217 6.269530 10.021437 4.438881 5.672147 19 C 6.561746 2.344075 2.353298 4.887276 4.552744 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040746 3.852521 6.157225 4.231517 1.348350 22 C 1.725421 6.026379 10.193870 5.194648 5.923444 23 C 7.528234 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645588 11.182517 5.224102 6.603762 25 C 7.163261 5.423260 6.704746 4.054563 2.099988 26 C 4.729097 8.739251 12.489297 6.597838 7.739322 27 C 4.998042 8.070471 11.126628 4.928795 6.659661 28 C 6.106560 10.013473 13.596018 7.515094 8.744660 29 C 6.318789 9.433647 12.350867 6.095795 7.801769 30 C 6.798241 10.333817 13.540947 7.306323 8.779785 31 C 8.226543 11.725274 14.803643 8.529976 10.010767 32 H 2.780858 2.353675 6.086636 3.314587 4.138790 33 H 3.351904 3.896306 7.469961 2.606864 2.077617 34 H 3.478419 2.310724 6.369323 3.366453 2.063602 35 H 4.396068 4.981467 6.980446 2.540937 5.224347 36 H 4.792158 3.946027 5.489968 3.113942 5.218879 37 H 3.806421 4.633743 7.103606 3.859608 5.974480 38 H 5.276017 4.629981 6.438369 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251831 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943787 3.474261 6.167606 4.903225 2.136897 43 H 2.457794 6.838928 11.153088 6.242429 6.757209 44 H 8.098458 6.428128 7.214905 4.653271 3.141503 45 H 4.459626 8.715984 12.724778 7.100417 7.999717 46 H 4.926664 7.452107 10.206561 3.994612 5.999563 47 H 6.805867 10.871022 14.588052 8.555679 9.653760 48 H 7.141063 9.908686 12.471245 6.240754 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642119 12.615624 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474145 4.460142 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359458 4.739069 12.953578 2.585483 17 C 5.533397 3.768996 4.793827 12.268262 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468701 19 C 6.874406 5.290695 5.302365 14.259847 3.879736 20 C 6.870976 4.801305 5.348178 13.630011 3.857804 21 C 6.051683 2.209457 1.326262 12.223757 3.629637 22 C 2.320325 6.532473 7.996598 7.796694 4.857186 23 C 7.427016 5.450256 5.564812 14.544833 4.347098 24 C 2.462242 6.700526 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662786 4.163408 26 C 3.756077 7.885375 9.661416 4.843463 6.865990 27 C 2.839148 6.478341 8.550147 4.846444 5.619287 28 C 4.892883 8.727885 10.568908 3.518430 7.961457 29 C 4.227274 7.475776 9.559880 3.520946 6.910817 30 C 5.089623 8.551521 10.529236 2.596307 7.988909 31 C 6.487794 9.674372 11.654771 1.164033 9.306509 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426976 2.165717 34 H 4.051306 3.318353 3.932517 11.096046 2.198730 35 H 2.827603 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565715 7.049370 11.111077 2.785710 37 H 3.283500 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705726 1.947463 39 H 5.313821 3.614354 5.023480 11.576242 2.721008 40 H 7.600916 6.122090 5.853165 15.093024 4.741138 41 H 7.618101 5.378657 5.937730 14.050923 4.728058 42 H 6.403145 3.239101 2.152896 12.836423 4.033930 43 H 3.363211 7.399817 8.747861 7.766866 5.879752 44 H 7.109314 2.106054 2.153127 11.815286 5.000955 45 H 4.119029 8.312120 9.931729 5.643786 7.164697 46 H 2.457036 5.730419 7.888716 5.664870 4.831858 47 H 5.859346 9.680002 11.443514 3.498818 8.942892 48 H 4.855040 7.596780 9.742366 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508255 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457546 4.424163 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111417 2.804633 5.212387 6.554951 24 C 4.958616 5.569064 7.078229 5.360966 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717962 8.379650 6.637378 4.749029 27 C 5.235702 5.800054 7.084973 5.411801 4.131518 28 C 7.387083 7.837552 9.481630 7.716449 5.997691 29 C 6.600336 7.063839 8.354740 6.686945 5.520033 30 C 7.569652 7.996583 9.478826 7.745895 6.328445 31 C 8.946677 9.316511 10.778633 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979688 40 H 5.166474 5.106205 3.433351 5.650708 6.483477 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384087 6.907966 8.652040 6.940980 4.881739 46 H 4.579951 5.191949 6.236108 4.654902 3.720346 47 H 8.327715 8.744610 10.467183 8.689962 6.895536 48 H 7.060015 7.484278 8.597892 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352054 6.840911 4.573872 5.043304 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846109 1.474391 9.299760 9.217418 25 C 4.956724 4.416600 7.272374 5.641805 5.158812 26 C 9.162220 9.209600 2.517896 10.531434 10.576825 27 C 8.138297 7.622355 2.489576 9.448137 8.999697 28 C 10.356828 10.203582 3.790191 11.719905 11.585260 29 C 9.459657 8.791324 3.771811 10.753242 10.159597 30 C 10.498890 10.024472 4.287608 11.829375 11.404250 31 C 11.845391 11.243219 5.719867 13.162129 12.614285 32 H 2.750437 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513186 3.632497 5.486135 5.771246 34 H 2.901651 4.138218 4.797317 4.180589 5.133442 35 H 4.585687 3.871393 4.122720 5.609734 5.026203 36 H 3.396506 3.027141 5.370723 4.181600 3.873810 37 H 4.567154 4.653690 4.315414 5.530939 5.601409 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727554 4.830874 7.113643 4.420539 5.399413 43 H 7.614367 8.389062 2.218597 8.953257 9.637653 44 H 5.848150 4.977507 7.979140 6.432623 5.630217 45 H 9.289895 9.603794 2.749820 10.659569 10.943629 46 H 7.373694 6.661026 2.676362 8.640316 8.028286 47 H 11.289503 11.234499 4.665269 12.660536 12.614376 48 H 9.794313 8.868644 4.638838 11.035005 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891063 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723284 5.706253 7.934610 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066581 27 C 7.936427 3.785972 9.804175 1.406209 7.702185 28 C 9.889239 4.425659 12.257748 2.431607 9.869663 29 C 9.059469 4.970883 11.040483 2.431449 8.628038 30 C 9.982942 5.237014 12.215373 2.813405 9.676543 31 C 11.200038 6.645679 13.488122 4.245679 10.739943 32 H 4.987356 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872678 6.152168 4.639152 3.882418 34 H 2.657685 4.647861 5.123994 6.047184 4.151559 35 H 6.444108 4.884758 5.766847 4.929725 6.572526 36 H 6.206067 5.795437 4.357346 6.425141 6.646283 37 H 7.052038 4.632482 5.965933 5.385467 7.644048 38 H 3.708980 5.719583 5.165677 5.633063 3.180315 39 H 4.731569 7.338951 3.378339 7.478497 4.354883 40 H 5.081560 8.537160 2.164755 10.008282 6.384888 41 H 5.827949 9.486183 2.145993 9.897103 5.629577 42 H 1.080824 6.995116 5.199191 8.199053 3.155421 43 H 7.676026 1.079824 9.863067 2.953294 8.538017 44 H 3.141000 8.543578 6.308616 8.499104 1.081058 45 H 9.046972 2.742926 11.397142 2.166785 9.472276 46 H 7.318708 4.048893 8.898935 2.148982 6.977373 47 H 10.750857 5.085911 13.248462 3.414307 10.791199 48 H 9.363696 5.911745 11.191082 3.414182 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737453 4.919914 6.828969 6.155799 7.016891 34 H 7.088869 6.485714 8.300278 7.790061 8.618189 35 H 6.265275 4.727605 7.209812 5.916492 7.067706 36 H 7.719055 6.400115 8.782353 7.643944 8.757384 37 H 6.542029 5.591771 7.647034 6.848308 7.788463 38 H 6.968469 5.261092 7.813465 6.331183 7.543007 39 H 8.871367 7.075466 9.757756 8.151961 9.444717 40 H 11.180751 10.266057 12.418306 11.598641 12.618269 41 H 11.281334 9.550893 12.218190 10.634134 11.930885 42 H 9.191290 8.490161 10.293105 9.670342 10.518881 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628205 8.115854 10.317736 8.917058 9.997321 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482566 4.865171 4.903081 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495095 39 H 10.594620 4.317732 4.553259 4.597393 3.562722 40 H 13.977862 4.505863 6.160835 4.659636 6.480033 41 H 13.078835 5.804859 6.626886 6.134028 5.586659 42 H 11.782951 4.949544 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723461 5.438743 5.937391 44 H 10.961301 7.016728 4.777739 5.204024 7.174053 45 H 4.590678 6.867137 5.949229 7.117115 6.727751 46 H 4.607560 5.584860 4.428613 5.976738 3.873353 47 H 2.679847 8.980373 7.719578 9.141897 8.228053 48 H 2.681615 8.062940 6.639356 8.306972 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451174 0.000000 40 H 4.986716 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812204 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711027 43 H 6.827228 5.587349 6.720146 8.402114 9.377413 44 H 7.336352 8.394760 3.707971 4.753272 7.210393 45 H 8.027519 6.749946 7.501756 9.376935 11.219750 46 H 5.571637 4.981986 4.346236 6.057610 9.511344 47 H 9.767190 8.559499 8.845140 10.815276 13.320745 48 H 7.890369 7.263301 6.407480 8.122906 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670426 0.000000 44 H 5.916972 4.170808 9.359752 0.000000 45 H 11.718431 9.246655 2.269487 10.116209 0.000000 46 H 8.533421 7.937029 4.799437 7.367506 4.300682 47 H 13.268792 11.107431 4.719932 11.245504 2.456074 48 H 10.577499 10.065101 6.354233 8.869354 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062409875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1289 581. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001082 -0.000000779 2 9 0.000000151 -0.000001126 -0.000000256 3 9 0.000000025 -0.000000004 -0.000000097 4 8 -0.000000121 0.000000502 0.000000250 5 7 -0.000000075 -0.000000648 0.000001093 6 7 0.000000146 0.000000067 -0.000000533 7 7 -0.000000376 0.000000030 0.000001562 8 7 -0.000000320 -0.000000592 0.000001910 9 7 -0.000000204 0.000001506 0.000000076 10 6 -0.000000020 -0.000000039 -0.000000009 11 6 0.000000145 -0.000000227 -0.000000658 12 6 -0.000000066 -0.000000536 0.000000511 13 6 -0.000000013 -0.000000077 0.000000009 14 6 0.000000166 0.000000383 -0.000001050 15 6 0.000000103 -0.000000391 -0.000000625 16 6 0.000000112 -0.000000555 -0.000000253 17 6 -0.000000037 0.000000469 0.000000155 18 6 0.000000181 -0.000000289 -0.000000518 19 6 0.000000136 -0.000000571 -0.000000167 20 6 -0.000000034 0.000000518 0.000000062 21 6 -0.000000112 -0.000000909 0.000001389 22 6 0.000000242 -0.000000824 -0.000000747 23 6 -0.000000031 -0.000000036 -0.000000060 24 6 0.000000058 0.000000118 -0.000000421 25 6 -0.000000374 0.000000043 0.000001761 26 6 -0.000000012 -0.000000144 -0.000000491 27 6 -0.000000084 0.000000695 -0.000000108 28 6 0.000000065 0.000000178 -0.000000205 29 6 -0.000000296 0.000001100 -0.000000192 30 6 -0.000000129 0.000000822 -0.000000130 31 6 0.000000157 0.000001311 -0.000000158 32 1 0.000000221 -0.000000602 -0.000000802 33 1 -0.000000030 -0.000000553 0.000000524 34 1 0.000000087 -0.000001030 0.000000318 35 1 0.000000103 0.000000753 -0.000000930 36 1 0.000000172 0.000000460 -0.000001088 37 1 0.000000285 0.000000237 -0.000001526 38 1 -0.000000197 0.000000475 0.000000634 39 1 -0.000000148 0.000000895 0.000000200 40 1 0.000000157 -0.000000984 -0.000000304 41 1 -0.000000141 0.000000931 0.000000149 42 1 -0.000000092 -0.000001372 0.000001280 43 1 0.000000253 -0.000001160 -0.000000790 44 1 -0.000000481 0.000000289 0.000002238 45 1 0.000000211 -0.000000591 -0.000000692 46 1 -0.000000065 0.000000930 -0.000000145 47 1 0.000000131 0.000000045 -0.000000442 48 1 -0.000000166 0.000001585 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000041 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.55D-11 DEPred=-5.79D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.42091527D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.557473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798307 2.573605 2 9 0 -3.572331 -1.095899 1.759673 3 9 0 -7.055158 -1.116419 -1.391832 4 8 0 -0.881663 0.251759 -1.296564 5 7 0 -2.100864 2.061818 0.695088 6 7 0 1.546229 -1.029832 0.246302 7 7 0 -1.783323 2.763933 -0.428302 8 7 0 -3.431125 3.812780 0.715459 9 7 0 8.647339 1.037882 -1.643443 10 6 0 -1.568006 -0.225721 -0.156627 11 6 0 -0.895568 -1.586821 0.253551 12 6 0 -1.421191 0.808188 0.996136 13 6 0 -3.056806 -0.467990 -0.479436 14 6 0 -0.814545 -2.554465 -0.941456 15 6 0 0.474557 -1.415530 0.869735 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549150 -0.280421 -1.777048 18 6 0 2.658456 -1.001096 1.070197 19 6 0 -5.327561 -1.112583 0.206105 20 6 0 -4.888645 -0.493096 -2.102012 21 6 0 -3.084929 2.704292 1.356064 22 6 0 2.416299 -1.385616 2.367694 23 6 0 -5.756777 -0.905735 -1.099520 24 6 0 3.951663 -0.572755 0.506310 25 6 0 -2.611854 3.799152 -0.368167 26 6 0 5.139262 -0.614068 1.258899 27 6 0 4.010798 -0.107232 -0.819291 28 6 0 6.345911 -0.201217 0.711852 29 6 0 5.213335 0.307491 -1.376586 30 6 0 6.392703 0.264633 -0.614115 31 6 0 7.636224 0.691128 -1.182597 32 1 0 -1.540983 -2.026093 1.019289 33 1 0 -0.359507 1.019340 1.139398 34 1 0 -1.841210 0.425666 1.925552 35 1 0 -0.158878 -2.148448 -1.712430 36 1 0 -1.805014 -2.721187 -1.371805 37 1 0 -0.415313 -3.518363 -0.614460 38 1 0 -1.052803 1.212431 -1.364476 39 1 0 -2.850137 0.033501 -2.542592 40 1 0 -6.007878 -1.435806 0.984259 41 1 0 -5.258273 -0.344651 -3.109984 42 1 0 -3.504670 2.338158 2.282316 43 1 0 3.104593 -1.445403 3.197572 44 1 0 -2.617166 4.566066 -1.130074 45 1 0 5.127267 -0.977215 2.280943 46 1 0 3.098120 -0.075073 -1.402068 47 1 0 7.255183 -0.238715 1.301710 48 1 0 5.246817 0.666090 -2.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155357 3.642765 6.245115 2.954563 0.000000 6 N 2.575861 5.338007 8.756418 3.149218 4.802187 7 N 6.021775 4.783941 6.616477 2.806757 1.362279 8 N 7.242199 5.020504 6.470804 4.819633 2.199063 9 N 9.388163 12.862914 15.851585 9.567664 11.047218 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392896 2.404876 3.867850 12 C 3.743288 2.972530 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419975 2.829399 5.063888 15 C 1.768499 4.155894 7.867704 3.051563 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506996 17 C 6.304470 3.629592 3.624828 2.762167 3.700685 18 C 2.554216 6.269534 10.021436 4.438878 5.672148 19 C 6.561749 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703517 21 C 6.040744 3.852521 6.157231 4.231517 1.348350 22 C 1.725421 6.026385 10.193872 5.194645 5.923443 23 C 7.528236 3.603187 1.347453 5.014514 5.039115 24 C 4.000362 7.645592 11.182514 5.224099 6.603763 25 C 7.163258 5.423260 6.704751 4.054563 2.099989 26 C 4.729097 8.739266 12.489300 6.597847 7.739358 27 C 4.998041 8.070462 11.126619 4.928776 6.659619 28 C 6.106560 10.013486 13.596020 7.515101 8.744691 29 C 6.318788 9.433639 12.350857 6.095778 7.801730 30 C 6.798240 10.333819 13.540943 7.306319 8.779782 31 C 8.226542 11.725276 14.803639 8.529972 10.010762 32 H 2.780860 2.353678 6.086636 3.314587 4.138790 33 H 3.351900 3.896308 7.469963 2.606863 2.077617 34 H 3.478418 2.310726 6.369327 3.366453 2.063602 35 H 4.396069 4.981467 6.980441 2.540937 5.224346 36 H 4.792159 3.946027 5.489964 3.113944 5.218880 37 H 3.806423 4.633746 7.103604 3.859607 5.974480 38 H 5.276016 4.629980 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893334 40 H 6.955275 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774821 5.498991 42 H 5.943785 3.474260 6.167612 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242424 6.757204 44 H 8.098455 6.428128 7.214910 4.653271 3.141504 45 H 4.459626 8.716008 12.724784 7.100434 7.999783 46 H 4.926662 7.452087 10.206546 3.994574 5.999483 47 H 6.805867 10.871042 14.588058 8.555692 9.653811 48 H 7.141061 9.908671 12.471230 6.240728 8.094056 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633632 10.642111 12.615616 0.000000 10 C 3.241514 3.009684 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983152 10.077437 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474147 4.460143 11.857890 1.542538 14 C 3.050988 5.430213 7.080513 10.145195 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953577 2.585484 17 C 5.533394 3.768999 4.793831 12.268256 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468700 19 C 6.874406 5.290697 5.302369 14.259845 3.879737 20 C 6.870973 4.801308 5.348184 13.630005 3.857804 21 C 6.051685 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532471 7.996598 7.796693 4.857185 23 C 7.427014 5.450259 5.564817 14.544829 4.347098 24 C 2.462241 6.700526 8.589657 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662777 4.163408 26 C 3.756074 7.885412 9.661461 4.843463 6.866001 27 C 2.839150 6.478294 8.550097 4.846445 5.619272 28 C 4.892881 8.727916 10.568946 3.518430 7.961466 29 C 4.227276 7.475732 9.559832 3.520947 6.910803 30 C 5.089623 8.551516 10.529231 2.596307 7.988907 31 C 6.487795 9.674365 11.654764 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426973 2.165717 34 H 4.051309 3.318353 3.932518 11.096044 2.198731 35 H 2.827600 5.330975 7.220698 9.365197 2.846585 36 H 4.087760 5.565717 7.049371 11.111078 2.785710 37 H 3.283496 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091987 9.705722 1.947463 39 H 5.313817 3.614357 5.023484 11.576235 2.721008 40 H 7.600917 6.122091 5.853168 15.093023 4.741138 41 H 7.618096 5.378661 5.937737 14.050914 4.728058 42 H 6.403147 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399810 8.747856 7.766863 5.879750 44 H 7.109314 2.106054 2.153128 11.815274 5.000956 45 H 4.119024 8.312186 9.931810 5.643787 7.164717 46 H 2.457041 5.730328 7.888622 5.664871 4.831827 47 H 5.859344 9.680054 11.443578 3.498818 8.942907 48 H 4.855044 7.596706 9.742284 3.503369 7.229675 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398045 3.853121 4.508257 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463464 5.945568 4.303653 2.231895 19 C 4.457546 4.424165 2.458007 4.874755 5.847800 20 C 4.763357 4.828571 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212385 6.554951 24 C 4.958615 5.569066 7.078228 5.360964 3.596194 25 C 5.686905 3.496408 4.291720 6.627777 6.184759 26 C 6.194848 6.717991 8.379658 6.637357 4.749027 27 C 5.235704 5.800023 7.084961 5.411820 4.131519 28 C 7.387081 7.837576 9.481636 7.716432 5.997690 29 C 6.600338 7.063812 8.354728 6.686962 5.520034 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946678 9.316509 10.778630 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776797 3.894178 2.133264 3.661262 4.979685 40 H 5.166474 5.106207 3.433351 5.650707 6.483479 41 H 5.647083 5.736938 3.432412 5.415950 7.060474 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384080 6.908016 8.652054 6.940943 4.881735 46 H 4.579957 5.191889 6.236084 4.654943 3.720349 47 H 8.327712 8.744647 10.467195 8.689937 6.895534 48 H 7.060019 7.484233 8.597873 7.017004 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805974 4.352057 6.840913 4.573876 5.043309 22 C 6.693529 7.347579 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299760 9.217414 25 C 4.956725 4.416604 7.272375 5.641808 5.158816 26 C 9.162231 9.209603 2.517896 10.531442 10.576827 27 C 8.138286 7.622342 2.489575 9.448128 8.999685 28 C 10.356837 10.203584 3.790191 11.719912 11.585261 29 C 9.459647 8.791311 3.771810 10.753233 10.159585 30 C 10.498890 10.024467 4.287608 11.829374 11.404245 31 C 11.845390 11.243214 5.719867 13.162127 12.614279 32 H 2.750439 3.860000 4.323019 3.979189 4.826949 33 H 4.150026 4.513187 3.632499 5.486137 5.771247 34 H 2.901654 4.138220 4.797319 4.180593 5.133445 35 H 4.585685 3.871388 4.122717 5.609731 5.026197 36 H 3.396505 3.027139 5.370721 4.181597 3.873806 37 H 4.567155 4.653687 4.315409 5.530939 5.601406 38 H 4.050254 2.937783 4.959916 5.113314 4.262213 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727555 4.830877 7.113646 4.420542 5.399418 43 H 7.614370 8.389059 2.218597 8.953260 9.637651 44 H 5.848151 4.977510 7.979140 6.432625 5.630222 45 H 9.289912 9.603802 2.749819 10.659583 10.943635 46 H 7.373674 6.661004 2.676362 8.640299 8.028267 47 H 11.289517 11.234505 4.665268 12.660548 12.614381 48 H 9.794296 8.868625 4.638838 11.034990 10.205874 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118687 8.891065 0.000000 24 C 7.808633 2.546141 9.845982 0.000000 25 C 2.096542 7.723282 5.706258 7.934610 0.000000 26 C 8.868950 3.039611 11.152169 1.406588 9.066623 27 C 7.936383 3.785969 9.804165 1.406209 7.702134 28 C 9.889274 4.425659 12.257751 2.431607 9.869699 29 C 9.059427 4.970880 11.040472 2.431449 8.627989 30 C 9.982939 5.237012 12.215369 2.813405 9.676537 31 C 11.200034 6.645678 13.488118 4.245679 10.739935 32 H 4.987357 4.229479 4.849481 5.704779 6.083196 33 H 3.211532 3.872677 6.152169 4.639154 3.882419 34 H 2.657685 4.647862 5.123998 6.047187 4.151560 35 H 6.444107 4.884758 5.766842 4.929722 6.572525 36 H 6.206068 5.795437 4.357343 6.425138 6.646285 37 H 7.052039 4.632481 5.965932 5.385463 7.644049 38 H 3.708979 5.719581 5.165675 5.633063 3.180315 39 H 4.731572 7.338948 3.378339 7.478491 4.354886 40 H 5.081563 8.537165 2.164755 10.008284 6.384891 41 H 5.827955 9.486181 2.145993 9.897097 5.629583 42 H 1.080824 6.995117 5.199196 8.199056 3.155421 43 H 7.676021 1.079824 9.863068 2.953293 8.538010 44 H 3.141001 8.543575 6.308621 8.499103 1.081058 45 H 9.047047 2.742929 11.397150 2.166785 9.472352 46 H 7.318624 4.048889 8.898918 2.148982 6.977276 47 H 10.750915 5.085912 13.248469 3.414307 10.791260 48 H 9.363626 5.911742 11.191067 3.414182 8.700668 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832049 6.155052 8.101098 7.537018 8.417768 33 H 5.737487 4.919877 6.828996 6.155767 7.016889 34 H 7.088897 6.485687 8.300301 7.790037 8.618188 35 H 6.265254 4.727627 7.209794 5.916511 7.067706 36 H 7.719036 6.400132 8.782338 7.643960 8.757384 37 H 6.541995 5.591800 7.647007 6.848333 7.788462 38 H 6.968490 5.261063 7.813483 6.331157 7.543005 39 H 8.871368 7.075451 9.757756 8.151946 9.444710 40 H 11.180761 10.266049 12.418314 11.598634 12.618269 41 H 11.281332 9.550881 12.218188 10.634121 11.930878 42 H 9.191332 8.490121 10.293140 9.670304 10.518879 43 H 2.930776 4.329792 4.270005 5.333137 5.316470 44 H 9.628248 8.115800 10.317773 8.917005 9.997314 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779306 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504036 4.731509 4.558131 1.775899 37 H 9.103287 2.482567 4.865170 4.903082 1.774249 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594613 4.317731 4.553259 4.597395 3.562716 40 H 13.977862 4.505865 6.160837 4.659639 6.480030 41 H 13.078827 5.804859 6.626887 6.134031 5.586652 42 H 11.782947 4.949544 3.596887 2.559688 6.876187 43 H 6.654797 5.163671 4.723455 5.438741 5.937393 44 H 10.961292 7.016729 4.777739 5.204024 7.174052 45 H 4.590680 6.867130 5.949289 7.117165 6.727714 46 H 4.607560 5.584866 4.428541 5.976686 3.873403 47 H 2.679847 8.980369 7.719622 9.141934 8.228027 48 H 2.681615 8.062945 6.639304 8.306932 6.133140 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170383 4.718241 2.451172 0.000000 40 H 4.986714 6.178166 6.089539 4.956700 0.000000 41 H 4.538082 6.305105 4.812202 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386984 4.711030 43 H 6.827230 5.587351 6.720141 8.402110 9.377418 44 H 7.336354 8.394761 3.707971 4.753276 7.210396 45 H 8.027485 6.749888 7.501792 9.376940 11.219766 46 H 5.571675 4.982046 4.346175 6.057586 9.511328 47 H 9.767166 8.559458 8.845169 10.815280 13.320758 48 H 7.890398 7.263346 6.407436 8.122886 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532542 7.670422 0.000000 44 H 5.916978 4.170808 9.359744 0.000000 45 H 11.718433 9.246731 2.269497 10.116286 0.000000 46 H 8.533403 7.936952 4.799430 7.367405 4.300681 47 H 13.268793 11.107489 4.719935 11.245568 2.456076 48 H 10.577482 10.065036 6.354226 8.869262 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063571542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2268. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3340 531. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000001125 -0.000000851 2 9 0.000000205 -0.000001106 -0.000000268 3 9 0.000000014 -0.000000004 -0.000000105 4 8 -0.000000062 0.000000495 0.000000132 5 7 -0.000000220 -0.000000392 0.000001128 6 7 0.000000047 -0.000000053 -0.000000404 7 7 -0.000000165 0.000000055 0.000001125 8 7 -0.000000290 -0.000000669 0.000001954 9 7 -0.000000200 0.000001506 0.000000079 10 6 0.000000029 -0.000000122 0.000000081 11 6 0.000000143 -0.000000156 -0.000000596 12 6 0.000000030 -0.000000649 0.000000427 13 6 0.000000046 -0.000000034 -0.000000072 14 6 0.000000184 0.000000310 -0.000001100 15 6 0.000000223 -0.000000292 -0.000000650 16 6 0.000000053 -0.000000605 -0.000000036 17 6 -0.000000123 0.000000503 0.000000031 18 6 0.000000097 -0.000000182 -0.000000588 19 6 0.000000039 -0.000000569 -0.000000242 20 6 -0.000000143 0.000000492 0.000000098 21 6 -0.000000276 -0.000000816 0.000001394 22 6 0.000000265 -0.000000891 -0.000000682 23 6 0.000000112 0.000000005 -0.000000073 24 6 0.000000078 0.000000125 -0.000000420 25 6 -0.000000385 -0.000000205 0.000002104 26 6 0.000000209 -0.000000077 -0.000000534 27 6 -0.000000002 0.000000747 -0.000000290 28 6 0.000000009 0.000000285 -0.000000486 29 6 0.000000036 0.000001058 0.000000017 30 6 -0.000000069 0.000000852 -0.000000181 31 6 -0.000000288 0.000001162 0.000000025 32 1 0.000000241 -0.000000603 -0.000000778 33 1 -0.000000052 -0.000000537 0.000000520 34 1 0.000000001 -0.000001041 0.000000352 35 1 0.000000085 0.000000763 -0.000000906 36 1 0.000000155 0.000000450 -0.000001105 37 1 0.000000261 0.000000234 -0.000001527 38 1 -0.000000168 0.000000586 0.000000649 39 1 -0.000000123 0.000000888 0.000000213 40 1 0.000000191 -0.000000985 -0.000000291 41 1 -0.000000130 0.000000934 0.000000167 42 1 -0.000000119 -0.000001324 0.000001301 43 1 0.000000323 -0.000001182 -0.000000751 44 1 -0.000000466 0.000000242 0.000002256 45 1 0.000000189 -0.000000563 -0.000000616 46 1 -0.000000064 0.000000892 -0.000000153 47 1 0.000000050 0.000000069 -0.000000431 48 1 -0.000000205 0.000001527 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000040 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.82D-11 DEPred=-1.56D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.22698467D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.449128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798328 2.573592 2 9 0 -3.572326 -1.095909 1.759670 3 9 0 -7.055162 -1.116404 -1.391827 4 8 0 -0.881664 0.251766 -1.296566 5 7 0 -2.100863 2.061814 0.695098 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763934 -0.428290 8 7 0 -3.431124 3.812776 0.715479 9 7 0 8.647342 1.037878 -1.643441 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253540 12 6 0 -1.421190 0.808182 0.996139 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554460 -0.941472 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549153 -0.280409 -1.777047 18 6 0 2.658456 -1.001100 1.070192 19 6 0 -5.327561 -1.112581 0.206106 20 6 0 -4.888650 -0.493079 -2.102009 21 6 0 -3.084928 2.704285 1.356078 22 6 0 2.416299 -1.385634 2.367685 23 6 0 -5.756779 -0.905724 -1.099517 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799153 -0.368148 26 6 0 5.139249 -0.614002 1.258922 27 6 0 4.010811 -0.107295 -0.819314 28 6 0 6.345899 -0.201152 0.711876 29 6 0 5.213349 0.307426 -1.376608 30 6 0 6.392705 0.264632 -0.614115 31 6 0 7.636226 0.691125 -1.182595 32 1 0 -1.540982 -2.026098 1.019277 33 1 0 -0.359505 1.019334 1.139401 34 1 0 -1.841208 0.425656 1.925553 35 1 0 -0.158878 -2.148440 -1.712443 36 1 0 -1.805015 -2.721178 -1.371822 37 1 0 -0.415316 -3.518361 -0.614481 38 1 0 -1.052801 1.212438 -1.364471 39 1 0 -2.850143 0.033517 -2.542590 40 1 0 -6.007876 -1.435808 0.984260 41 1 0 -5.258281 -0.344628 -3.109978 42 1 0 -3.504668 2.338146 2.282329 43 1 0 3.104593 -1.445434 3.197562 44 1 0 -2.617168 4.566071 -1.130051 45 1 0 5.127244 -0.977091 2.280986 46 1 0 3.098144 -0.075184 -1.402109 47 1 0 7.255161 -0.238598 1.301753 48 1 0 5.246842 0.665975 -2.399669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155361 3.642764 6.245111 2.954563 0.000000 6 N 2.575860 5.338003 8.756420 3.149220 4.802185 7 N 6.021779 4.783941 6.616473 2.806757 1.362279 8 N 7.242203 5.020504 6.470797 4.819633 2.199063 9 N 9.388164 12.862912 15.851589 9.567667 11.047222 10 C 3.913739 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743292 2.972529 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922587 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330733 16 C 5.261368 1.363008 3.601370 3.752307 3.506994 17 C 6.304471 3.629593 3.624828 2.762168 3.700683 18 C 2.554217 6.269530 10.021437 4.438881 5.672147 19 C 6.561746 2.344075 2.353298 4.887276 4.552744 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040748 3.852521 6.157224 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194649 5.923445 23 C 7.528235 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645588 11.182517 5.224102 6.603761 25 C 7.163263 5.423260 6.704746 4.054563 2.099988 26 C 4.729097 8.739252 12.489297 6.597838 7.739322 27 C 4.998042 8.070470 11.126628 4.928794 6.659658 28 C 6.106560 10.013474 13.596018 7.515094 8.744660 29 C 6.318789 9.433646 12.350867 6.095793 7.801765 30 C 6.798241 10.333817 13.540947 7.306323 8.779783 31 C 8.226543 11.725274 14.803643 8.529975 10.010765 32 H 2.780858 2.353676 6.086636 3.314587 4.138790 33 H 3.351905 3.896306 7.469961 2.606865 2.077617 34 H 3.478421 2.310724 6.369323 3.366454 2.063602 35 H 4.396067 4.981467 6.980446 2.540937 5.224347 36 H 4.792158 3.946027 5.489968 3.113942 5.218879 37 H 3.806420 4.633743 7.103606 3.859608 5.974480 38 H 5.276018 4.629981 6.438369 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339897 3.893332 40 H 6.955271 2.578507 2.616222 5.859021 5.251831 41 H 8.399981 5.207719 2.603164 4.774822 5.498987 42 H 5.943789 3.474261 6.167605 4.903225 2.136897 43 H 2.457794 6.838929 11.153089 6.242429 6.757210 44 H 8.098459 6.428128 7.214905 4.653271 3.141503 45 H 4.459626 8.715985 12.724778 7.100418 7.999719 46 H 4.926664 7.452106 10.206560 3.994610 5.999559 47 H 6.805867 10.871023 14.588052 8.555679 9.653761 48 H 7.141063 9.908685 12.471244 6.240752 8.094116 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474145 4.460142 11.857893 1.542539 14 C 3.050991 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359458 4.739069 12.953578 2.585483 17 C 5.533397 3.768996 4.793827 12.268261 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468701 19 C 6.874407 5.290695 5.302365 14.259846 3.879736 20 C 6.870976 4.801305 5.348178 13.630011 3.857804 21 C 6.051683 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532474 7.996600 7.796694 4.857186 23 C 7.427016 5.450256 5.564811 14.544833 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662784 4.163408 26 C 3.756077 7.885375 9.661417 4.843463 6.865990 27 C 2.839148 6.478337 8.550143 4.846445 5.619286 28 C 4.892883 8.727885 10.568908 3.518430 7.961457 29 C 4.227274 7.475772 9.559876 3.520947 6.910816 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487794 9.674370 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051306 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565715 7.049370 11.111078 2.785709 37 H 3.283501 6.432211 8.038001 10.195579 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947464 39 H 5.313821 3.614353 5.023480 11.576241 2.721008 40 H 7.600916 6.122090 5.853164 15.093023 4.741138 41 H 7.618100 5.378656 5.937729 14.050922 4.728058 42 H 6.403145 3.239101 2.152896 12.836421 4.033930 43 H 3.363211 7.399818 8.747863 7.766866 5.879753 44 H 7.109314 2.106054 2.153127 11.815282 5.000955 45 H 4.119029 8.312122 9.931732 5.643786 7.164698 46 H 2.457036 5.730413 7.888710 5.664870 4.831856 47 H 5.859346 9.680002 11.443515 3.498818 8.942892 48 H 4.855041 7.596775 9.742360 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508255 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457546 4.424163 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717963 8.379651 6.637378 4.749029 27 C 5.235702 5.800052 7.084973 5.411803 4.131518 28 C 7.387083 7.837553 9.481630 7.716449 5.997691 29 C 6.600336 7.063837 8.354739 6.686947 5.520033 30 C 7.569652 7.996581 9.478826 7.745896 6.328445 31 C 8.946678 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761005 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106205 3.433351 5.650708 6.483477 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384087 6.907967 8.652040 6.940979 4.881739 46 H 4.579952 5.191946 6.236107 4.654904 3.720347 47 H 8.327715 8.744611 10.467184 8.689962 6.895536 48 H 7.060015 7.484275 8.597891 7.016976 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805971 4.352054 6.840911 4.573872 5.043303 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846109 1.474391 9.299760 9.217418 25 C 4.956724 4.416600 7.272374 5.641805 5.158811 26 C 9.162221 9.209600 2.517896 10.531435 10.576825 27 C 8.138296 7.622354 2.489576 9.448137 8.999697 28 C 10.356829 10.203582 3.790191 11.719905 11.585260 29 C 9.459656 8.791323 3.771811 10.753241 10.159596 30 C 10.498890 10.024472 4.287608 11.829375 11.404250 31 C 11.845391 11.243219 5.719867 13.162128 12.614285 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632497 5.486135 5.771246 34 H 2.901651 4.138218 4.797317 4.180589 5.133442 35 H 4.585687 3.871393 4.122720 5.609734 5.026203 36 H 3.396506 3.027141 5.370724 4.181600 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050256 2.937786 4.959916 5.113316 4.262216 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727553 4.830874 7.113644 4.420538 5.399413 43 H 7.614368 8.389062 2.218597 8.953258 9.637653 44 H 5.848149 4.977506 7.979139 6.432623 5.630216 45 H 9.289896 9.603794 2.749820 10.659570 10.943630 46 H 7.373693 6.661025 2.676363 8.640315 8.028285 47 H 11.289503 11.234499 4.665269 12.660537 12.614376 48 H 9.794312 8.868643 4.638838 11.035004 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118681 8.891064 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706253 7.934609 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066581 27 C 7.936424 3.785972 9.804174 1.406209 7.702181 28 C 9.889240 4.425659 12.257748 2.431607 9.869663 29 C 9.059465 4.970883 11.040482 2.431449 8.628034 30 C 9.982940 5.237014 12.215372 2.813405 9.676540 31 C 11.200036 6.645679 13.488122 4.245679 10.739940 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872679 6.152167 4.639152 3.882418 34 H 2.657685 4.647862 5.123994 6.047184 4.151559 35 H 6.444108 4.884758 5.766847 4.929725 6.572526 36 H 6.206067 5.795437 4.357347 6.425141 6.646283 37 H 7.052038 4.632482 5.965933 5.385468 7.644048 38 H 3.708980 5.719583 5.165677 5.633062 3.180315 39 H 4.731568 7.338951 3.378339 7.478496 4.354882 40 H 5.081559 8.537161 2.164755 10.008282 6.384888 41 H 5.827949 9.486183 2.145993 9.897103 5.629576 42 H 1.080824 6.995118 5.199190 8.199052 3.155421 43 H 7.676028 1.079824 9.863067 2.953294 8.538018 44 H 3.141000 8.543579 6.308616 8.499102 1.081058 45 H 9.046974 2.742926 11.397142 2.166785 9.472278 46 H 7.318703 4.048893 8.898934 2.148982 6.977367 47 H 10.750858 5.085911 13.248462 3.414307 10.791200 48 H 9.363692 5.911745 11.191081 3.414182 8.700746 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919911 6.828969 6.155796 7.016890 34 H 7.088870 6.485712 8.300279 7.790060 8.618188 35 H 6.265274 4.727606 7.209811 5.916493 7.067707 36 H 7.719055 6.400116 8.782353 7.643946 8.757385 37 H 6.542028 5.591773 7.647034 6.848311 7.788465 38 H 6.968469 5.261090 7.813464 6.331180 7.543006 39 H 8.871367 7.075465 9.757756 8.151959 9.444716 40 H 11.180752 10.266057 12.418306 11.598641 12.618269 41 H 11.281333 9.550892 12.218189 10.634133 11.930885 42 H 9.191291 8.490159 10.293106 9.670340 10.518880 43 H 2.930773 4.329797 4.270005 5.333142 5.316473 44 H 9.628206 8.115850 10.317736 8.917054 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482566 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495095 39 H 10.594619 4.317732 4.553259 4.597393 3.562722 40 H 13.977862 4.505864 6.160835 4.659635 6.480033 41 H 13.078834 5.804860 6.626886 6.134028 5.586659 42 H 11.782949 4.949545 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723462 5.438744 5.937391 44 H 10.961298 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867137 5.949231 7.117117 6.727750 46 H 4.607560 5.584860 4.428609 5.976736 3.873356 47 H 2.679847 8.980373 7.719579 9.141898 8.228053 48 H 2.681615 8.062940 6.639352 8.306970 6.133108 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718243 2.451174 0.000000 40 H 4.986717 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812204 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711026 43 H 6.827228 5.587348 6.720146 8.402114 9.377414 44 H 7.336351 8.394760 3.707971 4.753272 7.210393 45 H 8.027518 6.749944 7.501757 9.376935 11.219751 46 H 5.571639 4.981989 4.346232 6.057609 9.511343 47 H 9.767190 8.559499 8.845140 10.815275 13.320746 48 H 7.890371 7.263304 6.407477 8.122905 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532545 7.670428 0.000000 44 H 5.916972 4.170808 9.359753 0.000000 45 H 11.718431 9.246658 2.269487 10.116211 0.000000 46 H 8.533420 7.937025 4.799437 7.367500 4.300682 47 H 13.268792 11.107432 4.719932 11.245505 2.456074 48 H 10.577498 10.065097 6.354232 8.869347 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062398016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 2910. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000001090 -0.000000748 2 9 0.000000172 -0.000001139 -0.000000220 3 9 0.000000064 0.000000002 -0.000000088 4 8 -0.000000134 0.000000502 0.000000265 5 7 -0.000000056 -0.000000705 0.000001081 6 7 0.000000162 0.000000107 -0.000000556 7 7 -0.000000364 0.000000051 0.000001565 8 7 -0.000000248 -0.000000620 0.000001835 9 7 -0.000000116 0.000001540 0.000000036 10 6 0.000000021 -0.000000023 -0.000000046 11 6 0.000000145 -0.000000222 -0.000000637 12 6 -0.000000053 -0.000000545 0.000000530 13 6 0.000000007 -0.000000077 0.000000068 14 6 0.000000157 0.000000387 -0.000001032 15 6 0.000000114 -0.000000405 -0.000000629 16 6 0.000000085 -0.000000545 -0.000000314 17 6 -0.000000058 0.000000465 0.000000125 18 6 0.000000160 -0.000000317 -0.000000534 19 6 0.000000150 -0.000000572 -0.000000156 20 6 -0.000000017 0.000000523 0.000000060 21 6 -0.000000159 -0.000000863 0.000001440 22 6 0.000000215 -0.000000812 -0.000000757 23 6 -0.000000093 -0.000000046 -0.000000072 24 6 0.000000023 0.000000119 -0.000000445 25 6 -0.000000455 0.000000105 0.000001792 26 6 0.000000043 -0.000000138 -0.000000480 27 6 -0.000000044 0.000000714 -0.000000131 28 6 0.000000119 0.000000230 -0.000000334 29 6 -0.000000203 0.000001108 -0.000000150 30 6 -0.000000033 0.000000844 -0.000000154 31 6 -0.000000151 0.000001203 -0.000000016 32 1 0.000000211 -0.000000597 -0.000000814 33 1 -0.000000043 -0.000000560 0.000000523 34 1 0.000000096 -0.000001029 0.000000309 35 1 0.000000113 0.000000755 -0.000000941 36 1 0.000000169 0.000000459 -0.000001089 37 1 0.000000289 0.000000235 -0.000001526 38 1 -0.000000210 0.000000451 0.000000650 39 1 -0.000000149 0.000000898 0.000000194 40 1 0.000000156 -0.000000982 -0.000000306 41 1 -0.000000137 0.000000933 0.000000150 42 1 -0.000000082 -0.000001390 0.000001277 43 1 0.000000253 -0.000001165 -0.000000773 44 1 -0.000000468 0.000000276 0.000002237 45 1 0.000000200 -0.000000583 -0.000000682 46 1 -0.000000074 0.000000911 -0.000000146 47 1 0.000000079 0.000000054 -0.000000446 48 1 -0.000000178 0.000001553 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000032 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.14D-11 DEPred=-1.45D-11 R= 7.85D-01 Trust test= 7.85D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.13697888D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.906798D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798316 2.573600 2 9 0 -3.572330 -1.095904 1.759672 3 9 0 -7.055160 -1.116413 -1.391832 4 8 0 -0.881663 0.251762 -1.296564 5 7 0 -2.100863 2.061816 0.695093 6 7 0 1.546229 -1.029832 0.246300 7 7 0 -1.783322 2.763933 -0.428296 8 7 0 -3.431123 3.812779 0.715468 9 7 0 8.647339 1.037881 -1.643443 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586823 0.253547 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941462 15 6 0 0.474557 -1.415533 0.869732 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549151 -0.280416 -1.777048 18 6 0 2.658455 -1.001098 1.070195 19 6 0 -5.327562 -1.112582 0.206104 20 6 0 -4.888646 -0.493088 -2.102011 21 6 0 -3.084928 2.704289 1.356070 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905730 -1.099520 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611853 3.799153 -0.368158 26 6 0 5.139256 -0.614039 1.258909 27 6 0 4.010803 -0.107260 -0.819301 28 6 0 6.345906 -0.201188 0.711862 29 6 0 5.213340 0.307462 -1.376596 30 6 0 6.392703 0.264633 -0.614116 31 6 0 7.636224 0.691127 -1.182597 32 1 0 -1.540983 -2.026096 1.019284 33 1 0 -0.359506 1.019337 1.139400 34 1 0 -1.841210 0.425662 1.925553 35 1 0 -0.158879 -2.148445 -1.712435 36 1 0 -1.805014 -2.721184 -1.371811 37 1 0 -0.415314 -3.518362 -0.614469 38 1 0 -1.052802 1.212433 -1.364473 39 1 0 -2.850138 0.033508 -2.542591 40 1 0 -6.007878 -1.435807 0.984258 41 1 0 -5.258275 -0.344641 -3.109982 42 1 0 -3.504669 2.338153 2.282322 43 1 0 3.104593 -1.445415 3.197568 44 1 0 -2.617165 4.566069 -1.130063 45 1 0 5.127257 -0.977160 2.280961 46 1 0 3.098130 -0.075123 -1.402086 47 1 0 7.255173 -0.238663 1.301728 48 1 0 5.246827 0.666039 -2.399647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642765 6.245114 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149218 4.802185 7 N 6.021776 4.783942 6.616476 2.806757 1.362279 8 N 7.242200 5.020505 6.470802 4.819633 2.199063 9 N 9.388163 12.862914 15.851585 9.567664 11.047219 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392897 2.404876 3.867850 12 C 3.743290 2.972531 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155894 7.867705 3.051564 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506996 17 C 6.304471 3.629592 3.624828 2.762167 3.700685 18 C 2.554216 6.269534 10.021437 4.438879 5.672147 19 C 6.561749 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154450 4.703516 21 C 6.040746 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194646 5.923443 23 C 7.528237 3.603187 1.347453 5.014514 5.039115 24 C 4.000363 7.645591 11.182515 5.224099 6.603762 25 C 7.163260 5.423261 6.704750 4.054563 2.099989 26 C 4.729097 8.739261 12.489299 6.597842 7.739341 27 C 4.998041 8.070466 11.126622 4.928783 6.659635 28 C 6.106560 10.013482 13.596018 7.515097 8.744676 29 C 6.318788 9.433643 12.350860 6.095783 7.801745 30 C 6.798241 10.333819 13.540943 7.306320 8.779781 31 C 8.226542 11.725276 14.803639 8.529972 10.010762 32 H 2.780859 2.353678 6.086637 3.314587 4.138790 33 H 3.351901 3.896308 7.469962 2.606864 2.077617 34 H 3.478419 2.310727 6.369326 3.366453 2.063602 35 H 4.396068 4.981467 6.980442 2.540936 5.224346 36 H 4.792159 3.946027 5.489965 3.113944 5.218880 37 H 3.806422 4.633745 7.103605 3.859607 5.974480 38 H 5.276016 4.629981 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893333 40 H 6.955275 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498989 42 H 5.943787 3.474261 6.167610 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242425 6.757205 44 H 8.098456 6.428129 7.214909 4.653271 3.141504 45 H 4.459626 8.716000 12.724782 7.100426 7.999754 46 H 4.926662 7.452096 10.206551 3.994589 5.999516 47 H 6.805867 10.871035 14.588055 8.555685 9.653788 48 H 7.141062 9.908678 12.471235 6.240738 8.094081 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642111 12.615616 0.000000 10 C 3.241513 3.009684 4.532244 10.400028 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474147 4.460143 11.857891 1.542538 14 C 3.050989 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953577 2.585484 17 C 5.533395 3.768998 4.793830 12.268256 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290697 5.302368 14.259845 3.879737 20 C 6.870974 4.801307 5.348182 13.630005 3.857804 21 C 6.051684 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532471 7.996597 7.796693 4.857185 23 C 7.427014 5.450259 5.564816 14.544829 4.347098 24 C 2.462241 6.700524 8.589655 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662777 4.163409 26 C 3.756075 7.885394 9.661441 4.843463 6.865996 27 C 2.839149 6.478312 8.550116 4.846445 5.619278 28 C 4.892882 8.727900 10.568928 3.518430 7.961462 29 C 4.227275 7.475748 9.559850 3.520947 6.910808 30 C 5.089623 8.551516 10.529231 2.596307 7.988907 31 C 6.487795 9.674365 11.654764 1.164033 9.306507 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426973 2.165717 34 H 4.051308 3.318353 3.932518 11.096044 2.198731 35 H 2.827601 5.330975 7.220698 9.365196 2.846585 36 H 4.087761 5.565717 7.049371 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195579 3.518495 38 H 3.791742 1.953776 4.091987 9.705722 1.947463 39 H 5.313817 3.614355 5.023483 11.576235 2.721008 40 H 7.600917 6.122092 5.853168 15.093023 4.741139 41 H 7.618097 5.378659 5.937734 14.050915 4.728058 42 H 6.403146 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399812 8.747858 7.766865 5.879751 44 H 7.109313 2.106054 2.153127 11.815274 5.000956 45 H 4.119026 8.312157 9.931775 5.643786 7.164708 46 H 2.457039 5.730365 7.888660 5.664870 4.831839 47 H 5.859345 9.680029 11.443549 3.498818 8.942900 48 H 4.855042 7.596735 9.742316 3.503369 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508257 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457547 4.424165 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212386 6.554951 24 C 4.958615 5.569064 7.078227 5.360965 3.596194 25 C 5.686905 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717978 8.379655 6.637366 4.749028 27 C 5.235703 5.800036 7.084965 5.411812 4.131518 28 C 7.387082 7.837565 9.481633 7.716440 5.997690 29 C 6.600337 7.063823 8.354732 6.686955 5.520034 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166475 5.106207 3.433351 5.650708 6.483479 41 H 5.647084 5.736938 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384083 6.907994 8.652048 6.940959 4.881737 46 H 4.579954 5.191914 6.236093 4.654925 3.720348 47 H 8.327713 8.744631 10.467190 8.689948 6.895535 48 H 7.060017 7.484251 8.597880 7.016991 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352056 6.840912 4.573875 5.043307 22 C 6.693528 7.347580 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217415 25 C 4.956726 4.416603 7.272373 5.641808 5.158815 26 C 9.162227 9.209601 2.517896 10.531439 10.576825 27 C 8.138291 7.622346 2.489575 9.448131 8.999689 28 C 10.356834 10.203582 3.790191 11.719909 11.585259 29 C 9.459651 8.791314 3.771811 10.753236 10.159588 30 C 10.498890 10.024467 4.287608 11.829374 11.404245 31 C 11.845390 11.243214 5.719866 13.162127 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632498 5.486137 5.771246 34 H 2.901653 4.138219 4.797318 4.180592 5.133444 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530940 5.601407 38 H 4.050254 2.937783 4.959915 5.113314 4.262213 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727555 4.830876 7.113645 4.420542 5.399416 43 H 7.614370 8.389060 2.218597 8.953260 9.637652 44 H 5.848151 4.977510 7.979138 6.432626 5.630220 45 H 9.289906 9.603798 2.749820 10.659578 10.943632 46 H 7.373682 6.661012 2.676362 8.640305 8.028274 47 H 11.289511 11.234501 4.665268 12.660543 12.614378 48 H 9.794303 8.868631 4.638838 11.034995 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808631 2.546142 9.845982 0.000000 25 C 2.096542 7.723282 5.706257 7.934608 0.000000 26 C 8.868932 3.039611 11.152166 1.406588 9.066603 27 C 7.936401 3.785970 9.804168 1.406209 7.702153 28 C 9.889258 4.425659 12.257750 2.431607 9.869681 29 C 9.059443 4.970881 11.040475 2.431449 8.628007 30 C 9.982938 5.237013 12.215369 2.813405 9.676536 31 C 11.200034 6.645678 13.488118 4.245679 10.739935 32 H 4.987357 4.229478 4.849482 5.704779 6.083197 33 H 3.211532 3.872677 6.152169 4.639153 3.882418 34 H 2.657685 4.647862 5.123997 6.047186 4.151560 35 H 6.444107 4.884758 5.766843 4.929723 6.572525 36 H 6.206068 5.795437 4.357344 6.425139 6.646285 37 H 7.052039 4.632482 5.965933 5.385465 7.644049 38 H 3.708979 5.719581 5.165675 5.633062 3.180315 39 H 4.731570 7.338948 3.378339 7.478492 4.354885 40 H 5.081563 8.537164 2.164755 10.008284 6.384891 41 H 5.827953 9.486181 2.145993 9.897098 5.629581 42 H 1.080824 6.995117 5.199194 8.199054 3.155421 43 H 7.676023 1.079824 9.863068 2.953293 8.538012 44 H 3.141000 8.543575 6.308620 8.499101 1.081058 45 H 9.047015 2.742928 11.397147 2.166785 9.472318 46 H 7.318658 4.048891 8.898924 2.148982 6.977315 47 H 10.750889 5.085911 13.248466 3.414307 10.791232 48 H 9.363654 5.911743 11.191072 3.414182 8.700701 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737472 4.919892 6.828984 6.155780 7.016889 34 H 7.088885 6.485698 8.300292 7.790047 8.618188 35 H 6.265263 4.727618 7.209802 5.916503 7.067706 36 H 7.719044 6.400125 8.782344 7.643954 8.757384 37 H 6.542009 5.591787 7.647018 6.848323 7.788463 38 H 6.968480 5.261074 7.813474 6.331166 7.543004 39 H 8.871366 7.075455 9.757754 8.151950 9.444711 40 H 11.180758 10.266053 12.418311 11.598637 12.618269 41 H 11.281331 9.550884 12.218187 10.634124 11.930879 42 H 9.191314 8.490137 10.293125 9.670319 10.518879 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628227 8.115820 10.317754 8.917024 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103287 2.482567 4.865170 4.903082 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597394 3.562718 40 H 13.977862 4.505865 6.160837 4.659639 6.480031 41 H 13.078828 5.804860 6.626886 6.134030 5.586653 42 H 11.782947 4.949545 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723457 5.438742 5.937392 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949263 7.117144 6.727730 46 H 4.607560 5.584863 4.428571 5.976708 3.873382 47 H 2.679847 8.980371 7.719602 9.141918 8.228038 48 H 2.681615 8.062942 6.639325 8.306948 6.133126 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451172 0.000000 40 H 4.986714 6.178166 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812202 2.502809 4.302947 42 H 6.468261 7.227329 4.536299 5.386982 4.711030 43 H 6.827229 5.587350 6.720142 8.402111 9.377418 44 H 7.336354 8.394761 3.707971 4.753275 7.210396 45 H 8.027500 6.749912 7.501776 9.376936 11.219760 46 H 5.571659 4.982020 4.346200 6.057594 9.511334 47 H 9.767176 8.559475 8.845155 10.815276 13.320754 48 H 7.890386 7.263327 6.407453 8.122892 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359746 0.000000 45 H 11.718431 9.246699 2.269493 10.116251 0.000000 46 H 8.533408 7.936984 4.799433 7.367445 4.300682 47 H 13.268791 11.107464 4.719934 11.245537 2.456075 48 H 10.577486 10.065062 6.354229 8.869297 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063018593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2287 79. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001097 -0.000000873 2 9 0.000000202 -0.000001099 -0.000000324 3 9 -0.000000029 -0.000000011 -0.000000114 4 8 -0.000000077 0.000000556 0.000000168 5 7 -0.000000238 -0.000000284 0.000000980 6 7 0.000000012 -0.000000028 -0.000000504 7 7 -0.000000249 -0.000000039 0.000001365 8 7 -0.000000434 -0.000000564 0.000002036 9 7 -0.000000193 0.000001508 0.000000075 10 6 -0.000000024 -0.000000102 0.000000067 11 6 0.000000144 -0.000000171 -0.000000602 12 6 -0.000000032 -0.000000572 0.000000467 13 6 -0.000000020 -0.000000060 -0.000000049 14 6 0.000000170 0.000000326 -0.000001089 15 6 0.000000174 -0.000000330 -0.000000597 16 6 0.000000147 -0.000000580 -0.000000081 17 6 -0.000000061 0.000000492 0.000000114 18 6 0.000000118 -0.000000213 -0.000000520 19 6 0.000000082 -0.000000576 -0.000000186 20 6 -0.000000086 0.000000511 0.000000061 21 6 -0.000000111 -0.000001053 0.000001464 22 6 0.000000228 -0.000000900 -0.000000640 23 6 0.000000076 -0.000000005 -0.000000071 24 6 0.000000096 0.000000128 -0.000000406 25 6 -0.000000219 -0.000000243 0.000001890 26 6 0.000000245 -0.000000082 -0.000000490 27 6 -0.000000000 0.000000757 -0.000000326 28 6 0.000000023 0.000000310 -0.000000537 29 6 0.000000091 0.000001072 0.000000011 30 6 -0.000000020 0.000000861 -0.000000185 31 6 -0.000000361 0.000001137 0.000000062 32 1 0.000000236 -0.000000600 -0.000000793 33 1 -0.000000069 -0.000000554 0.000000519 34 1 0.000000034 -0.000001041 0.000000327 35 1 0.000000088 0.000000755 -0.000000909 36 1 0.000000169 0.000000454 -0.000001096 37 1 0.000000266 0.000000241 -0.000001528 38 1 -0.000000153 0.000000546 0.000000628 39 1 -0.000000154 0.000000881 0.000000213 40 1 0.000000175 -0.000000987 -0.000000292 41 1 -0.000000139 0.000000935 0.000000154 42 1 -0.000000121 -0.000001309 0.000001279 43 1 0.000000306 -0.000001177 -0.000000765 44 1 -0.000000486 0.000000298 0.000002229 45 1 0.000000180 -0.000000561 -0.000000640 46 1 -0.000000090 0.000000887 -0.000000159 47 1 0.000000033 0.000000067 -0.000000431 48 1 -0.000000215 0.000001518 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002229 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000042 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= 3.27D-11 DEPred=-4.91D-12 R=-6.67D+00 Trust test=-6.67D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.40818113D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 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-0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.465630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798334 2.573588 2 9 0 -3.572325 -1.095915 1.759667 3 9 0 -7.055163 -1.116400 -1.391828 4 8 0 -0.881665 0.251769 -1.296565 5 7 0 -2.100863 2.061812 0.695103 6 7 0 1.546230 -1.029832 0.246294 7 7 0 -1.783324 2.763935 -0.428282 8 7 0 -3.431123 3.812775 0.715489 9 7 0 8.647343 1.037873 -1.643442 10 6 0 -1.568006 -0.225719 -0.156630 11 6 0 -0.895568 -1.586823 0.253536 12 6 0 -1.421190 0.808180 0.996141 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814546 -2.554457 -0.941478 15 6 0 0.474557 -1.415538 0.869722 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549154 -0.280403 -1.777046 18 6 0 2.658455 -1.001101 1.070190 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888651 -0.493073 -2.102008 21 6 0 -3.084927 2.704282 1.356086 22 6 0 2.416299 -1.385638 2.367682 23 6 0 -5.756780 -0.905720 -1.099517 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611854 3.799154 -0.368137 26 6 0 5.139244 -0.613972 1.258931 27 6 0 4.010817 -0.107325 -0.819325 28 6 0 6.345894 -0.201124 0.711885 29 6 0 5.213356 0.307395 -1.376619 30 6 0 6.392706 0.264629 -0.614116 31 6 0 7.636227 0.691121 -1.182596 32 1 0 -1.540982 -2.026101 1.019271 33 1 0 -0.359506 1.019331 1.139404 34 1 0 -1.841209 0.425651 1.925554 35 1 0 -0.158878 -2.148435 -1.712449 36 1 0 -1.805015 -2.721174 -1.371829 37 1 0 -0.415316 -3.518359 -0.614491 38 1 0 -1.052802 1.212442 -1.364468 39 1 0 -2.850144 0.033525 -2.542589 40 1 0 -6.007876 -1.435812 0.984258 41 1 0 -5.258283 -0.344618 -3.109977 42 1 0 -3.504667 2.338141 2.282336 43 1 0 3.104593 -1.445443 3.197559 44 1 0 -2.617168 4.566074 -1.130039 45 1 0 5.127234 -0.977035 2.281005 46 1 0 3.098154 -0.075236 -1.402127 47 1 0 7.255151 -0.238546 1.301771 48 1 0 5.246853 0.665920 -2.399688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674965 4.289110 6.324006 0.000000 5 N 5.155360 3.642765 6.245111 2.954563 0.000000 6 N 2.575860 5.338002 8.756421 3.149220 4.802185 7 N 6.021778 4.783941 6.616473 2.806756 1.362279 8 N 7.242202 5.020506 6.470797 4.819633 2.199063 9 N 9.388164 12.862912 15.851590 9.567668 11.047225 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854353 3.110378 6.392897 2.404876 3.867849 12 C 3.743291 2.972530 6.414675 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922587 4.126606 6.419979 2.829399 5.063887 15 C 1.768499 4.155889 7.867705 3.051565 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762168 3.700682 18 C 2.554217 6.269529 10.021438 4.438881 5.672146 19 C 6.561745 2.344075 2.353298 4.887276 4.552744 20 C 7.443158 4.124157 2.363614 4.154451 4.703513 21 C 6.040747 3.852523 6.157224 4.231517 1.348350 22 C 1.725421 6.026378 10.193870 5.194649 5.923443 23 C 7.528234 3.603187 1.347453 5.014515 5.039111 24 C 4.000363 7.645587 11.182517 5.224102 6.603761 25 C 7.163262 5.423261 6.704745 4.054562 2.099988 26 C 4.729097 8.739247 12.489296 6.597833 7.739307 27 C 4.998043 8.070475 11.126631 4.928802 6.659676 28 C 6.106560 10.013469 13.596017 7.515091 8.744648 29 C 6.318790 9.433651 12.350870 6.095800 7.801783 30 C 6.798242 10.333817 13.540948 7.306324 8.779785 31 C 8.226543 11.725274 14.803643 8.529976 10.010768 32 H 2.780858 2.353675 6.086636 3.314587 4.138790 33 H 3.351904 3.896306 7.469960 2.606865 2.077617 34 H 3.478420 2.310724 6.369322 3.366454 2.063602 35 H 4.396067 4.981466 6.980447 2.540937 5.224346 36 H 4.792158 3.946026 5.489969 3.113942 5.218879 37 H 3.806421 4.633742 7.103607 3.859608 5.974480 38 H 5.276018 4.629982 6.438369 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339897 3.893331 40 H 6.955270 2.578507 2.616222 5.859021 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498986 42 H 5.943788 3.474263 6.167606 4.903225 2.136897 43 H 2.457793 6.838927 11.153088 6.242429 6.757210 44 H 8.098458 6.428129 7.214905 4.653271 3.141503 45 H 4.459626 8.715976 12.724775 7.100410 7.999691 46 H 4.926664 7.452115 10.206566 3.994625 5.999594 47 H 6.805867 10.871016 14.588050 8.555672 9.653740 48 H 7.141063 9.908693 12.471249 6.240763 8.094144 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642120 12.615625 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504530 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474145 4.460142 11.857894 1.542538 14 C 3.050991 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538375 4.359458 4.739071 12.953579 2.585483 17 C 5.533398 3.768995 4.793826 12.268262 2.560017 18 C 1.384441 6.012514 7.770597 6.883894 4.468701 19 C 6.874406 5.290695 5.302366 14.259847 3.879736 20 C 6.870977 4.801304 5.348177 13.630012 3.857804 21 C 6.051682 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532473 7.996598 7.796694 4.857186 23 C 7.427016 5.450255 5.564811 14.544834 4.347098 24 C 2.462242 6.700525 8.589654 5.409710 5.570159 25 C 6.402054 1.327313 1.358541 11.662787 4.163408 26 C 3.756078 7.885359 9.661398 4.843462 6.865985 27 C 2.839147 6.478358 8.550165 4.846444 5.619293 28 C 4.892883 8.727871 10.568891 3.518430 7.961453 29 C 4.227273 7.475791 9.559897 3.520946 6.910822 30 C 5.089623 8.551522 10.529236 2.596307 7.988909 31 C 6.487794 9.674373 11.654771 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937438 2.743818 4.173471 9.426977 2.165717 34 H 4.051306 3.318353 3.932517 11.096047 2.198730 35 H 2.827603 5.330975 7.220699 9.365194 2.846585 36 H 4.087763 5.565715 7.049370 11.111076 2.785709 37 H 3.283501 6.432211 8.038001 10.195577 3.518495 38 H 3.791742 1.953775 4.091988 9.705726 1.947464 39 H 5.313822 3.614352 5.023479 11.576243 2.721008 40 H 7.600916 6.122090 5.853166 15.093024 4.741138 41 H 7.618101 5.378655 5.937728 14.050923 4.728058 42 H 6.403145 3.239101 2.152896 12.836424 4.033930 43 H 3.363211 7.399818 8.747863 7.766868 5.879753 44 H 7.109313 2.106054 2.153127 11.815287 5.000955 45 H 4.119032 8.312093 9.931696 5.643785 7.164690 46 H 2.457034 5.730453 7.888751 5.664870 4.831869 47 H 5.859347 9.679980 11.443487 3.498817 8.942886 48 H 4.855039 7.596808 9.742396 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497874 0.000000 16 C 3.175929 3.117803 1.398046 3.853122 4.508255 17 C 3.587690 3.661122 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945569 4.303657 2.231895 19 C 4.457546 4.424163 2.458007 4.874757 5.847799 20 C 4.763359 4.828568 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078229 5.360967 3.596195 25 C 5.686904 3.496408 4.291719 6.627776 6.184759 26 C 6.194853 6.717951 8.379647 6.637386 4.749030 27 C 5.235701 5.800066 7.084978 5.411793 4.131517 28 C 7.387084 7.837543 9.481627 7.716455 5.997692 29 C 6.600335 7.063850 8.354744 6.686938 5.520033 30 C 7.569652 7.996583 9.478827 7.745895 6.328445 31 C 8.946677 9.316512 10.778633 9.055798 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839058 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761005 3.798054 3.772361 39 H 3.776800 3.894177 2.133264 3.661266 4.979688 40 H 5.166473 5.106205 3.433351 5.650708 6.483476 41 H 5.647086 5.736936 3.432412 5.415956 7.060477 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514323 7.241448 5.806995 3.512379 44 H 6.537303 4.480265 5.094930 7.347582 7.024065 45 H 6.384090 6.907946 8.652034 6.940994 4.881741 46 H 4.579949 5.191973 6.236117 4.654885 3.720345 47 H 8.327717 8.744595 10.467179 8.689972 6.895537 48 H 7.060013 7.484296 8.597899 7.016962 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352053 6.840910 4.573872 5.043303 22 C 6.693525 7.347581 1.374771 8.044522 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943452 7.846110 1.474392 9.299760 9.217419 25 C 4.956725 4.416599 7.272373 5.641806 5.158810 26 C 9.162217 9.209598 2.517896 10.531432 10.576824 27 C 8.138301 7.622359 2.489576 9.448140 8.999701 28 C 10.356825 10.203580 3.790191 11.719903 11.585259 29 C 9.459660 8.791327 3.771811 10.753245 10.159600 30 C 10.498891 10.024473 4.287609 11.829376 11.404251 31 C 11.845391 11.243220 5.719867 13.162129 12.614286 32 H 2.750437 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632496 5.486135 5.771245 34 H 2.901651 4.138217 4.797316 4.180589 5.133441 35 H 4.585687 3.871394 4.122721 5.609734 5.026204 36 H 3.396506 3.027142 5.370724 4.181600 3.873811 37 H 4.567154 4.653690 4.315415 5.530939 5.601410 38 H 4.050256 2.937786 4.959916 5.113316 4.262216 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168398 8.976609 3.404551 1.083821 42 H 3.727555 4.830874 7.113642 4.420540 5.399413 43 H 7.614367 8.389062 2.218597 8.953257 9.637653 44 H 5.848150 4.977505 7.979138 6.432623 5.630215 45 H 9.289889 9.603790 2.749821 10.659564 10.943627 46 H 7.373701 6.661034 2.676363 8.640322 8.028292 47 H 11.289498 11.234495 4.665269 12.660532 12.614374 48 H 9.794319 8.868650 4.638838 11.035010 10.205896 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118681 8.891063 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706253 7.934608 0.000000 26 C 8.868892 3.039610 11.152163 1.406588 9.066563 27 C 7.936444 3.785973 9.804178 1.406209 7.702203 28 C 9.889225 4.425659 12.257747 2.431607 9.869647 29 C 9.059484 4.970884 11.040485 2.431449 8.628055 30 C 9.982942 5.237014 12.215373 2.813406 9.676543 31 C 11.200039 6.645680 13.488122 4.245679 10.739944 32 H 4.987357 4.229477 4.849481 5.704779 6.083196 33 H 3.211531 3.872678 6.152167 4.639151 3.882418 34 H 2.657685 4.647861 5.123993 6.047184 4.151559 35 H 6.444108 4.884759 5.766847 4.929726 6.572525 36 H 6.206067 5.795437 4.357347 6.425141 6.646283 37 H 7.052039 4.632483 5.965934 5.385469 7.644048 38 H 3.708980 5.719582 5.165678 5.633063 3.180315 39 H 4.731567 7.338952 3.378339 7.478498 4.354881 40 H 5.081561 8.537159 2.164755 10.008282 6.384889 41 H 5.827948 9.486184 2.145993 9.897104 5.629575 42 H 1.080824 6.995116 5.199191 8.199052 3.155421 43 H 7.676027 1.079824 9.863067 2.953294 8.538018 44 H 3.141000 8.543577 6.308616 8.499102 1.081058 45 H 9.046942 2.742925 11.397139 2.166786 9.472245 46 H 7.318740 4.048895 8.898940 2.148982 6.977409 47 H 10.750833 5.085910 13.248459 3.414307 10.791173 48 H 9.363723 5.911747 11.191087 3.414182 8.700783 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737440 4.919928 6.828958 6.155811 7.016892 34 H 7.088859 6.485725 8.300270 7.790071 8.618190 35 H 6.265283 4.727596 7.209818 5.916484 7.067706 36 H 7.719063 6.400107 8.782359 7.643938 8.757384 37 H 6.542041 5.591759 7.647044 6.848298 7.788463 38 H 6.968460 5.261103 7.813457 6.331192 7.543007 39 H 8.871366 7.075470 9.757755 8.151964 9.444718 40 H 11.180748 10.266060 12.418304 11.598644 12.618269 41 H 11.281333 9.550896 12.218189 10.634137 11.930886 42 H 9.191274 8.490177 10.293091 9.670357 10.518881 43 H 2.930772 4.329799 4.270005 5.333145 5.316474 44 H 9.628187 8.115873 10.317720 8.917076 9.997321 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482566 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594621 4.317733 4.553259 4.597393 3.562723 40 H 13.977862 4.505863 6.160834 4.659635 6.480033 41 H 13.078836 5.804860 6.626885 6.134027 5.586660 42 H 11.782951 4.949545 3.596886 2.559688 6.876189 43 H 6.654801 5.163668 4.723462 5.438744 5.937391 44 H 10.961301 7.016728 4.777739 5.204024 7.174052 45 H 4.590678 6.867140 5.949205 7.117096 6.727765 46 H 4.607559 5.584857 4.428642 5.976759 3.873334 47 H 2.679847 8.980374 7.719561 9.141883 8.228063 48 H 2.681615 8.062937 6.639376 8.306988 6.133092 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451174 0.000000 40 H 4.986716 6.178165 6.089542 4.956700 0.000000 41 H 4.538088 6.305110 4.812204 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711028 43 H 6.827228 5.587348 6.720146 8.402115 9.377413 44 H 7.336351 8.394760 3.707971 4.753270 7.210394 45 H 8.027533 6.749968 7.501741 9.376932 11.219745 46 H 5.571622 4.981961 4.346259 6.057618 9.511350 47 H 9.767200 8.559515 8.845127 10.815273 13.320741 48 H 7.890357 7.263282 6.407496 8.122912 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532545 7.670427 0.000000 44 H 5.916970 4.170808 9.359753 0.000000 45 H 11.718429 9.246626 2.269483 10.116177 0.000000 46 H 8.533426 7.937059 4.799440 7.367543 4.300682 47 H 13.268791 11.107408 4.719931 11.245477 2.456074 48 H 10.577503 10.065126 6.354235 8.869387 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062086921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3044 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000295 -0.000001091 -0.000000717 2 9 0.000000163 -0.000001142 -0.000000200 3 9 0.000000087 0.000000005 -0.000000082 4 8 -0.000000120 0.000000464 0.000000262 5 7 -0.000000055 -0.000000768 0.000001150 6 7 0.000000216 0.000000099 -0.000000550 7 7 -0.000000311 0.000000085 0.000001479 8 7 -0.000000168 -0.000000710 0.000001818 9 7 -0.000000122 0.000001536 0.000000038 10 6 0.000000019 -0.000000019 -0.000000068 11 6 0.000000162 -0.000000246 -0.000000675 12 6 -0.000000063 -0.000000566 0.000000496 13 6 0.000000031 -0.000000062 0.000000067 14 6 0.000000168 0.000000388 -0.000001045 15 6 0.000000127 -0.000000401 -0.000000613 16 6 0.000000046 -0.000000552 -0.000000292 17 6 -0.000000077 0.000000467 0.000000098 18 6 0.000000166 -0.000000300 -0.000000559 19 6 0.000000148 -0.000000570 -0.000000164 20 6 -0.000000033 0.000000515 0.000000069 21 6 -0.000000238 -0.000000727 0.000001399 22 6 0.000000233 -0.000000802 -0.000000789 23 6 -0.000000091 -0.000000047 -0.000000080 24 6 0.000000036 0.000000119 -0.000000445 25 6 -0.000000557 0.000000174 0.000001861 26 6 -0.000000041 -0.000000146 -0.000000489 27 6 -0.000000076 0.000000689 -0.000000081 28 6 0.000000091 0.000000196 -0.000000246 29 6 -0.000000289 0.000001097 -0.000000169 30 6 -0.000000048 0.000000847 -0.000000168 31 6 -0.000000024 0.000001247 -0.000000070 32 1 0.000000203 -0.000000610 -0.000000797 33 1 0.000000006 -0.000000552 0.000000527 34 1 0.000000086 -0.000001038 0.000000331 35 1 0.000000107 0.000000754 -0.000000929 36 1 0.000000164 0.000000459 -0.000001087 37 1 0.000000288 0.000000239 -0.000001522 38 1 -0.000000230 0.000000466 0.000000669 39 1 -0.000000137 0.000000904 0.000000187 40 1 0.000000159 -0.000000981 -0.000000311 41 1 -0.000000135 0.000000931 0.000000156 42 1 -0.000000071 -0.000001394 0.000001267 43 1 0.000000251 -0.000001160 -0.000000776 44 1 -0.000000458 0.000000246 0.000002252 45 1 0.000000206 -0.000000589 -0.000000692 46 1 -0.000000060 0.000000921 -0.000000136 47 1 0.000000117 0.000000048 -0.000000438 48 1 -0.000000170 0.000001573 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000043 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= -3.96D-11 DEPred=-1.47D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.15256929D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 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D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.179988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798314 2.573600 2 9 0 -3.572330 -1.095906 1.759671 3 9 0 -7.055159 -1.116413 -1.391834 4 8 0 -0.881664 0.251764 -1.296563 5 7 0 -2.100864 2.061816 0.695095 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783323 2.763935 -0.428292 8 7 0 -3.431124 3.812778 0.715472 9 7 0 8.647340 1.037877 -1.643444 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421191 0.808185 0.996139 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941464 15 6 0 0.474557 -1.415532 0.869731 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549151 -0.280414 -1.777048 18 6 0 2.658455 -1.001097 1.070194 19 6 0 -5.327562 -1.112583 0.206103 20 6 0 -4.888646 -0.493087 -2.102012 21 6 0 -3.084929 2.704288 1.356073 22 6 0 2.416299 -1.385621 2.367690 23 6 0 -5.756778 -0.905730 -1.099521 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368153 26 6 0 5.139255 -0.614031 1.258911 27 6 0 4.010805 -0.107269 -0.819305 28 6 0 6.345905 -0.201181 0.711864 29 6 0 5.213343 0.307452 -1.376600 30 6 0 6.392704 0.264631 -0.614117 31 6 0 7.636225 0.691124 -1.182598 32 1 0 -1.540983 -2.026096 1.019283 33 1 0 -0.359507 1.019337 1.139401 34 1 0 -1.841210 0.425660 1.925554 35 1 0 -0.158878 -2.148442 -1.712437 36 1 0 -1.805014 -2.721183 -1.371814 37 1 0 -0.415313 -3.518361 -0.614472 38 1 0 -1.052803 1.212435 -1.364472 39 1 0 -2.850139 0.033511 -2.542591 40 1 0 -6.007878 -1.435810 0.984256 41 1 0 -5.258275 -0.344638 -3.109983 42 1 0 -3.504670 2.338150 2.282324 43 1 0 3.104592 -1.445413 3.197568 44 1 0 -2.617166 4.566071 -1.130057 45 1 0 5.127254 -0.977144 2.280967 46 1 0 3.098133 -0.075137 -1.402091 47 1 0 7.255171 -0.238650 1.301733 48 1 0 5.246830 0.666022 -2.399653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155356 3.642766 6.245115 2.954563 0.000000 6 N 2.575861 5.338007 8.756419 3.149219 4.802187 7 N 6.021773 4.783942 6.616477 2.806757 1.362279 8 N 7.242197 5.020505 6.470803 4.819633 2.199063 9 N 9.388163 12.862915 15.851586 9.567665 11.047222 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392897 2.404876 3.867850 12 C 3.743287 2.972531 6.414678 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155894 7.867705 3.051564 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506996 17 C 6.304470 3.629592 3.624828 2.762167 3.700685 18 C 2.554217 6.269534 10.021437 4.438879 5.672147 19 C 6.561749 2.344075 2.353298 4.887275 4.552747 20 C 7.443158 4.124157 2.363614 4.154450 4.703516 21 C 6.040743 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194645 5.923441 23 C 7.528236 3.603187 1.347453 5.014514 5.039115 24 C 4.000363 7.645592 11.182515 5.224100 6.603763 25 C 7.163257 5.423262 6.704751 4.054563 2.099989 26 C 4.729097 8.739261 12.489298 6.597841 7.739338 27 C 4.998041 8.070468 11.126623 4.928786 6.659642 28 C 6.106560 10.013482 13.596018 7.515097 8.744674 29 C 6.318788 9.433645 12.350861 6.095786 7.801752 30 C 6.798241 10.333820 13.540944 7.306321 8.779784 31 C 8.226542 11.725277 14.803639 8.529973 10.010765 32 H 2.780859 2.353678 6.086637 3.314587 4.138790 33 H 3.351898 3.896309 7.469963 2.606864 2.077617 34 H 3.478416 2.310727 6.369326 3.366453 2.063602 35 H 4.396069 4.981467 6.980442 2.540937 5.224346 36 H 4.792160 3.946026 5.489965 3.113944 5.218880 37 H 3.806424 4.633745 7.103605 3.859607 5.974480 38 H 5.276015 4.629981 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339896 3.893333 40 H 6.955274 2.578507 2.616222 5.859020 5.251834 41 H 8.399980 5.207719 2.603164 4.774821 5.498990 42 H 5.943784 3.474261 6.167610 4.903224 2.136897 43 H 2.457794 6.838932 11.153089 6.242424 6.757203 44 H 8.098453 6.428130 7.214911 4.653272 3.141504 45 H 4.459626 8.715998 12.724781 7.100424 7.999747 46 H 4.926662 7.452100 10.206552 3.994594 5.999527 47 H 6.805867 10.871034 14.588054 8.555684 9.653783 48 H 7.141062 9.908681 12.471236 6.240742 8.094091 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241514 3.009684 4.532244 10.400029 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474147 4.460144 11.857892 1.542538 14 C 3.050988 5.430213 7.080513 10.145193 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359460 4.739072 12.953578 2.585484 17 C 5.533395 3.768998 4.793830 12.268257 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290697 5.302369 14.259846 3.879737 20 C 6.870974 4.801308 5.348183 13.630006 3.857804 21 C 6.051685 2.209456 1.326262 12.223755 3.629637 22 C 2.320325 6.532469 7.996595 7.796693 4.857184 23 C 7.427015 5.450260 5.564817 14.544830 4.347098 24 C 2.462241 6.700525 8.589656 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662781 4.163409 26 C 3.756075 7.885390 9.661437 4.843463 6.865995 27 C 2.839149 6.478319 8.550124 4.846445 5.619280 28 C 4.892882 8.727898 10.568925 3.518430 7.961461 29 C 4.227275 7.475756 9.559858 3.520947 6.910810 30 C 5.089623 8.551518 10.529234 2.596307 7.988908 31 C 6.487794 9.674368 11.654768 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426976 2.165717 34 H 4.051309 3.318353 3.932518 11.096046 2.198731 35 H 2.827601 5.330975 7.220699 9.365195 2.846585 36 H 4.087761 5.565718 7.049372 11.111076 2.785710 37 H 3.283497 6.432212 8.038001 10.195576 3.518495 38 H 3.791743 1.953776 4.091987 9.705724 1.947463 39 H 5.313818 3.614356 5.023483 11.576236 2.721008 40 H 7.600917 6.122092 5.853169 15.093024 4.741139 41 H 7.618097 5.378660 5.937735 14.050915 4.728058 42 H 6.403147 3.239100 2.152896 12.836422 4.033929 43 H 3.363211 7.399810 8.747855 7.766865 5.879750 44 H 7.109314 2.106054 2.153127 11.815279 5.000956 45 H 4.119027 8.312149 9.931766 5.643786 7.164706 46 H 2.457038 5.730377 7.888673 5.664870 4.831843 47 H 5.859345 9.680024 11.443543 3.498818 8.942899 48 H 4.855042 7.596746 9.742329 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398045 3.853122 4.508257 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457547 4.424165 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212386 6.554951 24 C 4.958615 5.569065 7.078228 5.360964 3.596194 25 C 5.686905 3.496408 4.291721 6.627778 6.184759 26 C 6.194850 6.717975 8.379654 6.637368 4.749028 27 C 5.235703 5.800041 7.084967 5.411809 4.131518 28 C 7.387082 7.837564 9.481633 7.716441 5.997690 29 C 6.600336 7.063828 8.354734 6.686952 5.520033 30 C 7.569652 7.996583 9.478825 7.745894 6.328445 31 C 8.946677 9.316511 10.778631 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166475 5.106207 3.433351 5.650707 6.483479 41 H 5.647084 5.736938 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024064 45 H 6.384084 6.907989 8.652046 6.940962 4.881737 46 H 4.579953 5.191922 6.236097 4.654919 3.720347 47 H 8.327713 8.744627 10.467189 8.689950 6.895535 48 H 7.060016 7.484259 8.597883 7.016986 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352056 6.840912 4.573876 5.043308 22 C 6.693528 7.347579 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299761 9.217415 25 C 4.956727 4.416604 7.272373 5.641809 5.158816 26 C 9.162226 9.209600 2.517896 10.531439 10.576825 27 C 8.138293 7.622347 2.489575 9.448133 8.999690 28 C 10.356833 10.203582 3.790191 11.719909 11.585259 29 C 9.459652 8.791316 3.771810 10.753238 10.159589 30 C 10.498891 10.024468 4.287608 11.829375 11.404246 31 C 11.845391 11.243215 5.719866 13.162128 12.614280 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632497 5.486137 5.771246 34 H 2.901654 4.138219 4.797318 4.180592 5.133444 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653689 4.315411 5.530940 5.601407 38 H 4.050254 2.937783 4.959916 5.113314 4.262213 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727555 4.830876 7.113645 4.420542 5.399416 43 H 7.614369 8.389059 2.218597 8.953260 9.637652 44 H 5.848152 4.977510 7.979138 6.432627 5.630222 45 H 9.289904 9.603796 2.749820 10.659576 10.943631 46 H 7.373685 6.661014 2.676362 8.640308 8.028276 47 H 11.289510 11.234500 4.665268 12.660542 12.614377 48 H 9.794305 8.868634 4.638837 11.034998 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118686 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706258 7.934609 0.000000 26 C 8.868928 3.039610 11.152166 1.406588 9.066599 27 C 7.936408 3.785970 9.804169 1.406209 7.702161 28 C 9.889256 4.425659 12.257749 2.431607 9.869678 29 C 9.059450 4.970882 11.040477 2.431449 8.628015 30 C 9.982941 5.237013 12.215370 2.813405 9.676539 31 C 11.200037 6.645678 13.488119 4.245679 10.739939 32 H 4.987357 4.229478 4.849482 5.704778 6.083197 33 H 3.211532 3.872675 6.152169 4.639154 3.882418 34 H 2.657685 4.647860 5.123997 6.047186 4.151560 35 H 6.444107 4.884759 5.766843 4.929723 6.572526 36 H 6.206068 5.795437 4.357344 6.425139 6.646286 37 H 7.052039 4.632482 5.965933 5.385464 7.644049 38 H 3.708979 5.719580 5.165675 5.633063 3.180315 39 H 4.731570 7.338948 3.378339 7.478492 4.354886 40 H 5.081563 8.537164 2.164755 10.008284 6.384892 41 H 5.827953 9.486181 2.145993 9.897098 5.629582 42 H 1.080824 6.995115 5.199195 8.199055 3.155421 43 H 7.676021 1.079824 9.863068 2.953293 8.538010 44 H 3.141001 8.543573 6.308621 8.499102 1.081058 45 H 9.047006 2.742928 11.397146 2.166785 9.472310 46 H 7.318670 4.048891 8.898925 2.148982 6.977328 47 H 10.750884 5.085911 13.248465 3.414307 10.791226 48 H 9.363665 5.911744 11.191074 3.414182 8.700714 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737469 4.919898 6.828982 6.155785 7.016891 34 H 7.088882 6.485703 8.300290 7.790052 8.618190 35 H 6.265264 4.727614 7.209803 5.916499 7.067705 36 H 7.719046 6.400122 8.782345 7.643950 8.757383 37 H 6.542012 5.591782 7.647020 6.848317 7.788461 38 H 6.968479 5.261079 7.813473 6.331171 7.543006 39 H 8.871366 7.075456 9.757754 8.151951 9.444711 40 H 11.180757 10.266054 12.418311 11.598638 12.618270 41 H 11.281331 9.550885 12.218186 10.634125 11.930879 42 H 9.191310 8.490144 10.293122 9.670326 10.518882 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628223 8.115828 10.317751 8.917033 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779306 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558131 1.775899 37 H 9.103284 2.482567 4.865170 4.903082 1.774249 38 H 8.706552 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597394 3.562718 40 H 13.977863 4.505865 6.160837 4.659639 6.480031 41 H 13.078828 5.804860 6.626886 6.134030 5.586653 42 H 11.782950 4.949544 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723455 5.438740 5.937393 44 H 10.961295 7.016730 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949256 7.117139 6.727733 46 H 4.607560 5.584862 4.428581 5.976715 3.873375 47 H 2.679847 8.980371 7.719598 9.141915 8.228040 48 H 2.681615 8.062942 6.639334 8.306955 6.133120 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718242 2.451172 0.000000 40 H 4.986714 6.178166 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812201 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711030 43 H 6.827230 5.587351 6.720141 8.402110 9.377417 44 H 7.336355 8.394761 3.707971 4.753276 7.210397 45 H 8.027503 6.749918 7.501772 9.376935 11.219759 46 H 5.571653 4.982011 4.346209 6.057597 9.511337 47 H 9.767178 8.559478 8.845153 10.815275 13.320753 48 H 7.890381 7.263319 6.407460 8.122894 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670422 0.000000 44 H 5.916978 4.170808 9.359743 0.000000 45 H 11.718430 9.246691 2.269492 10.116242 0.000000 46 H 8.533410 7.936995 4.799434 7.367459 4.300682 47 H 13.268791 11.107459 4.719934 11.245531 2.456075 48 H 10.577488 10.065072 6.354229 8.869311 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062664954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3146 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000001104 -0.000000912 2 9 0.000000203 -0.000001086 -0.000000362 3 9 -0.000000026 -0.000000011 -0.000000114 4 8 -0.000000073 0.000000566 0.000000145 5 7 -0.000000271 -0.000000138 0.000000910 6 7 -0.000000163 -0.000000095 -0.000000435 7 7 -0.000000283 -0.000000017 0.000001342 8 7 -0.000000548 -0.000000502 0.000002135 9 7 -0.000000414 0.000001431 0.000000176 10 6 0.000000010 -0.000000118 0.000000122 11 6 0.000000185 -0.000000182 -0.000000552 12 6 -0.000000014 -0.000000586 0.000000484 13 6 0.000000013 -0.000000047 -0.000000090 14 6 0.000000182 0.000000333 -0.000001090 15 6 0.000000284 -0.000000265 -0.000000677 16 6 0.000000139 -0.000000619 0.000000059 17 6 -0.000000099 0.000000502 0.000000047 18 6 0.000000050 -0.000000185 -0.000000629 19 6 0.000000038 -0.000000574 -0.000000232 20 6 -0.000000114 0.000000501 0.000000085 21 6 -0.000000093 -0.000001177 0.000001534 22 6 0.000000234 -0.000000933 -0.000000538 23 6 0.000000119 0.000000011 -0.000000086 24 6 0.000000111 0.000000117 -0.000000361 25 6 -0.000000023 -0.000000410 0.000001802 26 6 0.000000303 -0.000000082 -0.000000463 27 6 -0.000000055 0.000000768 -0.000000387 28 6 -0.000000015 0.000000257 -0.000000395 29 6 -0.000000001 0.000001075 -0.000000070 30 6 -0.000000197 0.000000798 -0.000000092 31 6 0.000000196 0.000001329 -0.000000198 32 1 0.000000234 -0.000000596 -0.000000798 33 1 -0.000000101 -0.000000553 0.000000513 34 1 0.000000020 -0.000001040 0.000000332 35 1 0.000000080 0.000000751 -0.000000907 36 1 0.000000161 0.000000451 -0.000001103 37 1 0.000000259 0.000000247 -0.000001533 38 1 -0.000000137 0.000000566 0.000000612 39 1 -0.000000148 0.000000878 0.000000223 40 1 0.000000184 -0.000000988 -0.000000286 41 1 -0.000000132 0.000000935 0.000000164 42 1 -0.000000137 -0.000001289 0.000001284 43 1 0.000000352 -0.000001181 -0.000000722 44 1 -0.000000504 0.000000328 0.000002220 45 1 0.000000179 -0.000000558 -0.000000624 46 1 -0.000000098 0.000000882 -0.000000167 47 1 0.000000070 0.000000079 -0.000000426 48 1 -0.000000198 0.000001530 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002220 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000059 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 5.59D-11 DEPred=-1.18D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.02569583D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.335919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798335 2.573585 2 9 0 -3.572326 -1.095921 1.759664 3 9 0 -7.055162 -1.116397 -1.391833 4 8 0 -0.881664 0.251774 -1.296562 5 7 0 -2.100865 2.061811 0.695110 6 7 0 1.546230 -1.029832 0.246293 7 7 0 -1.783325 2.763937 -0.428274 8 7 0 -3.431126 3.812773 0.715500 9 7 0 8.647346 1.037866 -1.643446 10 6 0 -1.568006 -0.225718 -0.156629 11 6 0 -0.895568 -1.586823 0.253534 12 6 0 -1.421192 0.808178 0.996145 13 6 0 -3.056807 -0.467984 -0.479439 14 6 0 -0.814545 -2.554454 -0.941482 15 6 0 0.474558 -1.415538 0.869720 16 6 0 -3.985490 -0.887745 0.477577 17 6 0 -3.549154 -0.280398 -1.777047 18 6 0 2.658456 -1.001101 1.070189 19 6 0 -5.327561 -1.112583 0.206101 20 6 0 -4.888650 -0.493066 -2.102010 21 6 0 -3.084930 2.704278 1.356093 22 6 0 2.416299 -1.385639 2.367681 23 6 0 -5.756779 -0.905718 -1.099521 24 6 0 3.951663 -0.572755 0.506306 25 6 0 -2.611856 3.799155 -0.368127 26 6 0 5.139240 -0.613947 1.258939 27 6 0 4.010823 -0.107350 -0.819335 28 6 0 6.345890 -0.201101 0.711892 29 6 0 5.213361 0.307368 -1.376630 30 6 0 6.392707 0.264626 -0.614118 31 6 0 7.636229 0.691116 -1.182600 32 1 0 -1.540982 -2.026102 1.019268 33 1 0 -0.359508 1.019330 1.139409 34 1 0 -1.841211 0.425647 1.925556 35 1 0 -0.158878 -2.148430 -1.712452 36 1 0 -1.805015 -2.721171 -1.371833 37 1 0 -0.415315 -3.518356 -0.614497 38 1 0 -1.052801 1.212446 -1.364463 39 1 0 -2.850143 0.033533 -2.542588 40 1 0 -6.007876 -1.435816 0.984253 41 1 0 -5.258281 -0.344608 -3.109978 42 1 0 -3.504670 2.338135 2.282342 43 1 0 3.104593 -1.445447 3.197557 44 1 0 -2.617169 4.566077 -1.130026 45 1 0 5.127226 -0.976987 2.281020 46 1 0 3.098163 -0.075280 -1.402144 47 1 0 7.255144 -0.238503 1.301784 48 1 0 5.246862 0.665872 -2.399706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324006 0.000000 5 N 5.155359 3.642766 6.245110 2.954563 0.000000 6 N 2.575860 5.338003 8.756421 3.149220 4.802186 7 N 6.021776 4.783942 6.616472 2.806756 1.362279 8 N 7.242200 5.020507 6.470796 4.819633 2.199063 9 N 9.388165 12.862915 15.851590 9.567669 11.047232 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854353 3.110377 6.392898 2.404876 3.867849 12 C 3.743290 2.972530 6.414675 2.420162 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922587 4.126605 6.419979 2.829399 5.063887 15 C 1.768499 4.155890 7.867706 3.051564 4.330733 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700681 18 C 2.554217 6.269530 10.021438 4.438880 5.672146 19 C 6.561746 2.344075 2.353298 4.887276 4.552744 20 C 7.443158 4.124157 2.363614 4.154451 4.703512 21 C 6.040745 3.852524 6.157223 4.231517 1.348350 22 C 1.725421 6.026379 10.193871 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039111 24 C 4.000363 7.645588 11.182517 5.224102 6.603763 25 C 7.163259 5.423262 6.704745 4.054562 2.099988 26 C 4.729098 8.739245 12.489295 6.597828 7.739296 27 C 4.998043 8.070480 11.126632 4.928807 6.659694 28 C 6.106561 10.013468 13.596015 7.515087 8.744640 29 C 6.318790 9.433656 12.350871 6.095805 7.801800 30 C 6.798242 10.333819 13.540947 7.306324 8.779790 31 C 8.226544 11.725277 14.803644 8.529977 10.010774 32 H 2.780857 2.353674 6.086638 3.314587 4.138790 33 H 3.351902 3.896306 7.469960 2.606865 2.077617 34 H 3.478420 2.310724 6.369321 3.366454 2.063602 35 H 4.396068 4.981465 6.980446 2.540937 5.224347 36 H 4.792158 3.946024 5.489968 3.113943 5.218879 37 H 3.806422 4.633740 7.103607 3.859608 5.974480 38 H 5.276015 4.629982 6.438370 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339897 3.893330 40 H 6.955271 2.578507 2.616222 5.859021 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498985 42 H 5.943787 3.474264 6.167605 4.903226 2.136897 43 H 2.457793 6.838929 11.153089 6.242428 6.757210 44 H 8.098456 6.428130 7.214904 4.653270 3.141503 45 H 4.459627 8.715971 12.724774 7.100402 7.999669 46 H 4.926665 7.452124 10.206568 3.994638 5.999626 47 H 6.805867 10.871013 14.588048 8.555666 9.653725 48 H 7.141064 9.908700 12.471250 6.240772 8.094172 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642126 12.615633 0.000000 10 C 3.241514 3.009683 4.532244 10.400033 0.000000 11 C 2.504529 4.492447 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474145 4.460142 11.857895 1.542539 14 C 3.050991 5.430211 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577040 16 C 5.538376 4.359458 4.739071 12.953581 2.585483 17 C 5.533398 3.768993 4.793826 12.268262 2.560017 18 C 1.384441 6.012513 7.770597 6.883895 4.468700 19 C 6.874407 5.290694 5.302366 14.259848 3.879736 20 C 6.870977 4.801302 5.348176 13.630011 3.857804 21 C 6.051684 2.209457 1.326262 12.223766 3.629637 22 C 2.320325 6.532471 7.996597 7.796696 4.857185 23 C 7.427016 5.450255 5.564810 14.544834 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662794 4.163407 26 C 3.756079 7.885346 9.661384 4.843463 6.865982 27 C 2.839146 6.478377 8.550186 4.846445 5.619299 28 C 4.892884 8.727861 10.568880 3.518430 7.961451 29 C 4.227273 7.475810 9.559918 3.520947 6.910827 30 C 5.089623 8.551526 10.529241 2.596307 7.988911 31 C 6.487795 9.674378 11.654778 1.164033 9.306511 32 H 3.334805 5.009848 6.144704 10.967222 2.150546 33 H 2.937440 2.743818 4.173471 9.426984 2.165717 34 H 4.051309 3.318353 3.932517 11.096054 2.198730 35 H 2.827603 5.330975 7.220699 9.365192 2.846585 36 H 4.087762 5.565714 7.049370 11.111074 2.785709 37 H 3.283500 6.432210 8.038001 10.195574 3.518494 38 H 3.791742 1.953775 4.091988 9.705728 1.947464 39 H 5.313821 3.614350 5.023478 11.576242 2.721008 40 H 7.600916 6.122090 5.853166 15.093026 4.741138 41 H 7.618101 5.378653 5.937727 14.050922 4.728058 42 H 6.403147 3.239101 2.152896 12.836432 4.033930 43 H 3.363212 7.399818 8.747863 7.766870 5.879752 44 H 7.109314 2.106054 2.153127 11.815294 5.000955 45 H 4.119034 8.312069 9.931668 5.643785 7.164682 46 H 2.457032 5.730488 7.888787 5.664870 4.831881 47 H 5.859348 9.679962 11.443467 3.498818 8.942881 48 H 4.855038 7.596838 9.742430 3.503370 7.229713 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497874 0.000000 16 C 3.175929 3.117803 1.398046 3.853121 4.508255 17 C 3.587691 3.661122 1.400493 3.653434 4.948148 18 C 3.693383 4.463462 5.945568 4.303657 2.231895 19 C 4.457546 4.424163 2.458007 4.874756 5.847799 20 C 4.763360 4.828568 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770225 2.452578 23 C 5.091762 5.111416 2.804633 5.212388 6.554952 24 C 4.958616 5.569065 7.078229 5.360967 3.596195 25 C 5.686903 3.496407 4.291719 6.627776 6.184759 26 C 6.194855 6.717943 8.379644 6.637392 4.749031 27 C 5.235700 5.800081 7.084982 5.411785 4.131517 28 C 7.387085 7.837538 9.481625 7.716460 5.997692 29 C 6.600334 7.063864 8.354747 6.686930 5.520032 30 C 7.569652 7.996587 9.478827 7.745894 6.328445 31 C 8.946678 9.316518 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839058 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171392 4.724918 4.037386 1.093349 2.723347 38 H 3.237058 2.423141 2.761006 3.798054 3.772360 39 H 3.776800 3.894176 2.133264 3.661267 4.979688 40 H 5.166473 5.106205 3.433351 5.650707 6.483477 41 H 5.647087 5.736935 3.432412 5.415957 7.060477 42 H 5.131157 2.887205 3.962616 6.447267 5.649762 43 H 4.968756 5.514324 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094930 7.347582 7.024064 45 H 6.384093 6.907930 8.652029 6.941006 4.881743 46 H 4.579947 5.191998 6.236124 4.654868 3.720344 47 H 8.327718 8.744584 10.467175 8.689980 6.895538 48 H 7.060011 7.484316 8.597905 7.016949 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352052 6.840910 4.573873 5.043302 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943453 7.846109 1.474392 9.299760 9.217418 25 C 4.956725 4.416598 7.272372 5.641806 5.158809 26 C 9.162215 9.209595 2.517897 10.531430 10.576822 27 C 8.138305 7.622362 2.489576 9.448144 8.999702 28 C 10.356824 10.203578 3.790192 11.719901 11.585257 29 C 9.459664 8.791329 3.771811 10.753248 10.159601 30 C 10.498892 10.024473 4.287609 11.829377 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750437 3.860002 4.323019 3.979189 4.826951 33 H 4.150024 4.513186 3.632497 5.486135 5.771245 34 H 2.901650 4.138217 4.797318 4.180588 5.133440 35 H 4.585685 3.871393 4.122721 5.609733 5.026204 36 H 3.396504 3.027142 5.370724 4.181598 3.873811 37 H 4.567153 4.653691 4.315415 5.530939 5.601410 38 H 4.050257 2.937786 4.959914 5.113317 4.262216 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727556 4.830873 7.113644 4.420540 5.399412 43 H 7.614368 8.389062 2.218598 8.953258 9.637654 44 H 5.848151 4.977504 7.979137 6.432623 5.630214 45 H 9.289885 9.603786 2.749822 10.659561 10.943624 46 H 7.373709 6.661039 2.676363 8.640328 8.028296 47 H 11.289494 11.234492 4.665269 12.660529 12.614371 48 H 9.794325 8.868654 4.638838 11.035015 10.205898 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118681 8.891064 0.000000 24 C 7.808632 2.546143 9.845984 0.000000 25 C 2.096542 7.723282 5.706252 7.934609 0.000000 26 C 8.868879 3.039610 11.152161 1.406588 9.066548 27 C 7.936463 3.785974 9.804180 1.406210 7.702223 28 C 9.889216 4.425659 12.257745 2.431607 9.869635 29 C 9.059503 4.970885 11.040487 2.431450 8.628075 30 C 9.982947 5.237015 12.215373 2.813406 9.676547 31 C 11.200046 6.645681 13.488123 4.245680 10.739950 32 H 4.987357 4.229477 4.849482 5.704779 6.083195 33 H 3.211531 3.872677 6.152167 4.639154 3.882418 34 H 2.657685 4.647862 5.123992 6.047187 4.151558 35 H 6.444108 4.884759 5.766846 4.929726 6.572525 36 H 6.206067 5.795438 4.357347 6.425141 6.646283 37 H 7.052038 4.632484 5.965934 5.385468 7.644048 38 H 3.708980 5.719580 5.165678 5.633062 3.180315 39 H 4.731566 7.338951 3.378339 7.478497 4.354879 40 H 5.081561 8.537160 2.164755 10.008283 6.384889 41 H 5.827947 9.486184 2.145993 9.897103 5.629573 42 H 1.080824 6.995116 5.199190 8.199054 3.155421 43 H 7.676028 1.079824 9.863068 2.953295 8.538017 44 H 3.141000 8.543575 6.308615 8.499102 1.081059 45 H 9.046917 2.742924 11.397136 2.166786 9.472217 46 H 7.318773 4.048896 8.898944 2.148982 6.977446 47 H 10.750816 5.085910 13.248456 3.414307 10.791153 48 H 9.363753 5.911748 11.191090 3.414182 8.700817 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832056 6.155047 8.101103 7.537013 8.417767 33 H 5.737430 4.919946 6.828952 6.155828 7.016897 34 H 7.088852 6.485739 8.300266 7.790085 8.618195 35 H 6.265290 4.727586 7.209823 5.916475 7.067705 36 H 7.719069 6.400099 8.782364 7.643930 8.757383 37 H 6.542051 5.591745 7.647051 6.848285 7.788461 38 H 6.968451 5.261113 7.813450 6.331201 7.543008 39 H 8.871362 7.075472 9.757752 8.151966 9.444717 40 H 11.180747 10.266064 12.418303 11.598648 12.618271 41 H 11.281331 9.550897 12.218187 10.634137 11.930885 42 H 9.191263 8.490196 10.293083 9.670376 10.518887 43 H 2.930771 4.329801 4.270005 5.333147 5.316476 44 H 9.628171 8.115893 10.317707 8.917097 9.997325 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268787 0.000000 34 H 9.977624 2.631077 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558130 1.775899 37 H 9.103283 2.482566 4.865171 4.903081 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495095 39 H 10.594620 4.317734 4.553258 4.597392 3.562723 40 H 13.977864 4.505864 6.160834 4.659634 6.480031 41 H 13.078835 5.804862 6.626885 6.134026 5.586660 42 H 11.782959 4.949545 3.596886 2.559688 6.876189 43 H 6.654803 5.163668 4.723462 5.438746 5.937392 44 H 10.961307 7.016728 4.777739 5.204023 7.174052 45 H 4.590678 6.867143 5.949185 7.117082 6.727778 46 H 4.607560 5.584855 4.428673 5.976782 3.873314 47 H 2.679847 8.980376 7.719548 9.141874 8.228072 48 H 2.681615 8.062936 6.639401 8.307008 6.133078 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170387 4.718246 2.451174 0.000000 40 H 4.986714 6.178164 6.089542 4.956700 0.000000 41 H 4.538089 6.305111 4.812204 2.502809 4.302947 42 H 6.468261 7.227329 4.536301 5.386980 4.711028 43 H 6.827228 5.587348 6.720145 8.402115 9.377414 44 H 7.336351 8.394760 3.707971 4.753268 7.210395 45 H 8.027545 6.749988 7.501726 9.376927 11.219742 46 H 5.571607 4.981936 4.346281 6.057623 9.511355 47 H 9.767207 8.559528 8.845116 10.815268 13.320739 48 H 7.890345 7.263263 6.407513 8.122915 11.938902 41 42 43 44 45 41 H 0.000000 42 H 6.272909 0.000000 43 H 10.532546 7.670428 0.000000 44 H 5.916968 4.170808 9.359752 0.000000 45 H 11.718427 9.246603 2.269480 10.116148 0.000000 46 H 8.533428 7.937090 4.799442 7.367581 4.300682 47 H 13.268788 11.107392 4.719930 11.245455 2.456073 48 H 10.577504 10.065155 6.354238 8.869423 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060949851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2267 2094. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000001086 -0.000000686 2 9 0.000000155 -0.000001148 -0.000000193 3 9 0.000000055 -0.000000001 -0.000000087 4 8 -0.000000126 0.000000468 0.000000290 5 7 0.000000004 -0.000000918 0.000001218 6 7 0.000000416 0.000000151 -0.000000571 7 7 -0.000000318 0.000000054 0.000001552 8 7 -0.000000104 -0.000000723 0.000001741 9 7 0.000000035 0.000001591 -0.000000035 10 6 -0.000000045 -0.000000002 -0.000000106 11 6 0.000000126 -0.000000234 -0.000000734 12 6 -0.000000082 -0.000000549 0.000000475 13 6 -0.000000025 -0.000000075 0.000000091 14 6 0.000000151 0.000000386 -0.000001042 15 6 0.000000005 -0.000000462 -0.000000537 16 6 0.000000085 -0.000000513 -0.000000423 17 6 -0.000000010 0.000000455 0.000000203 18 6 0.000000258 -0.000000319 -0.000000475 19 6 0.000000203 -0.000000572 -0.000000112 20 6 -0.000000002 0.000000528 0.000000039 21 6 -0.000000211 -0.000000640 0.000001293 22 6 0.000000262 -0.000000748 -0.000000920 23 6 -0.000000121 -0.000000062 -0.000000058 24 6 0.000000027 0.000000127 -0.000000484 25 6 -0.000000708 0.000000317 0.000001907 26 6 -0.000000200 -0.000000157 -0.000000551 27 6 -0.000000047 0.000000646 0.000000073 28 6 0.000000110 0.000000184 -0.000000214 29 6 -0.000000359 0.000001094 -0.000000174 30 6 -0.000000024 0.000000864 -0.000000206 31 6 -0.000000235 0.000001172 0.000000032 32 1 0.000000209 -0.000000615 -0.000000799 33 1 0.000000024 -0.000000549 0.000000535 34 1 0.000000103 -0.000001033 0.000000321 35 1 0.000000114 0.000000757 -0.000000931 36 1 0.000000175 0.000000461 -0.000001079 37 1 0.000000298 0.000000227 -0.000001519 38 1 -0.000000238 0.000000433 0.000000683 39 1 -0.000000146 0.000000902 0.000000181 40 1 0.000000146 -0.000000982 -0.000000315 41 1 -0.000000146 0.000000930 0.000000140 42 1 -0.000000060 -0.000001409 0.000001267 43 1 0.000000198 -0.000001153 -0.000000828 44 1 -0.000000450 0.000000228 0.000002261 45 1 0.000000224 -0.000000588 -0.000000717 46 1 -0.000000029 0.000000936 -0.000000132 47 1 0.000000133 0.000000044 -0.000000445 48 1 -0.000000154 0.000001583 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002261 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000069 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -1.64D-11 DEPred=-2.34D-11 R= 7.01D-01 Trust test= 7.01D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.98292754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48108 0.51892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 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0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 -0.00000 -0.00000 -0.00000 3.13840 D101 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00001 0.00000 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13130 0.00000 0.00001 0.00000 0.00001 -3.13129 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 0.00000 -0.00000 -0.00310 D108 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 -0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 -0.00000 0.00000 -3.14047 D111 3.13324 -0.00000 -0.00000 -0.00000 -0.00000 3.13323 D112 -0.00526 -0.00000 -0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 -0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 -0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13788 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.965192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798322 2.573593 2 9 0 -3.572328 -1.095914 1.759667 3 9 0 -7.055161 -1.116406 -1.391833 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100865 2.061813 0.695103 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783325 2.763936 -0.428283 8 7 0 -3.431126 3.812776 0.715486 9 7 0 8.647344 1.037870 -1.643446 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895568 -1.586822 0.253540 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941474 15 6 0 0.474558 -1.415535 0.869726 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549152 -0.280406 -1.777047 18 6 0 2.658456 -1.001098 1.070192 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888648 -0.493077 -2.102011 21 6 0 -3.084930 2.704283 1.356084 22 6 0 2.416298 -1.385628 2.367686 23 6 0 -5.756778 -0.905725 -1.099521 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368140 26 6 0 5.139247 -0.613990 1.258925 27 6 0 4.010814 -0.107309 -0.819320 28 6 0 6.345898 -0.201142 0.711878 29 6 0 5.213352 0.307410 -1.376615 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026099 1.019275 33 1 0 -0.359508 1.019334 1.139405 34 1 0 -1.841211 0.425653 1.925555 35 1 0 -0.158878 -2.148436 -1.712445 36 1 0 -1.805014 -2.721176 -1.371824 37 1 0 -0.415313 -3.518358 -0.614485 38 1 0 -1.052803 1.212441 -1.364467 39 1 0 -2.850141 0.033522 -2.542590 40 1 0 -6.007877 -1.435814 0.984254 41 1 0 -5.258278 -0.344624 -3.109981 42 1 0 -3.504670 2.338143 2.282334 43 1 0 3.104592 -1.445427 3.197563 44 1 0 -2.617169 4.566074 -1.130041 45 1 0 5.127240 -0.977067 2.280993 46 1 0 3.098148 -0.075207 -1.402117 47 1 0 7.255158 -0.238579 1.301758 48 1 0 5.246847 0.665947 -2.399679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155356 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802187 7 N 6.021773 4.783942 6.616475 2.806757 1.362279 8 N 7.242197 5.020507 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851589 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126606 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506996 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438879 5.672147 19 C 6.561747 2.344075 2.353298 4.887275 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040742 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603763 25 C 7.163257 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739253 12.489297 6.597835 7.739318 27 C 4.998042 8.070474 11.126628 4.928797 6.659669 28 C 6.106560 10.013475 13.596017 7.515092 8.744658 29 C 6.318789 9.433651 12.350866 6.095796 7.801777 30 C 6.798241 10.333820 13.540946 7.306323 8.779788 31 C 8.226543 11.725278 14.803642 8.529976 10.010771 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351899 3.896307 7.469961 2.606864 2.077617 34 H 3.478416 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981466 6.980444 2.540937 5.224346 36 H 4.792159 3.946025 5.489967 3.113943 5.218880 37 H 3.806424 4.633743 7.103606 3.859608 5.974480 38 H 5.276014 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943783 3.474263 6.167608 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242426 6.757205 44 H 8.098453 6.428130 7.214908 4.653271 3.141503 45 H 4.459626 8.715985 12.724777 7.100413 7.999709 46 H 4.926664 7.452112 10.206561 3.994616 5.999577 47 H 6.805867 10.871024 14.588051 8.555676 9.653756 48 H 7.141063 9.908691 12.471244 6.240757 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642123 12.615629 0.000000 10 C 3.241514 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430212 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739072 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259847 3.879736 20 C 6.870976 4.801305 5.348180 13.630009 3.857804 21 C 6.051685 2.209456 1.326262 12.223762 3.629637 22 C 2.320325 6.532469 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700526 8.589657 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662790 4.163408 26 C 3.756077 7.885370 9.661412 4.843463 6.865989 27 C 2.839147 6.478349 8.550156 4.846445 5.619290 28 C 4.892883 8.727881 10.568905 3.518430 7.961457 29 C 4.227274 7.475784 9.559889 3.520947 6.910819 30 C 5.089623 8.551524 10.529239 2.596307 7.988910 31 C 6.487795 9.674375 11.654775 1.164033 9.306510 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937441 2.743818 4.173471 9.426981 2.165717 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283498 6.432211 8.038001 10.195574 3.518495 38 H 3.791743 1.953776 4.091988 9.705728 1.947463 39 H 5.313820 3.614353 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853168 15.093025 4.741138 41 H 7.618099 5.378657 5.937731 14.050920 4.728058 42 H 6.403148 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399812 8.747857 7.766867 5.879751 44 H 7.109315 2.106054 2.153127 11.815289 5.000955 45 H 4.119030 8.312111 9.931719 5.643786 7.164695 46 H 2.457035 5.730433 7.888731 5.664870 4.831862 47 H 5.859346 9.679995 11.443507 3.498818 8.942891 48 H 4.855040 7.596793 9.742381 3.503370 7.229700 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945568 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569066 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717960 8.379649 6.637379 4.749030 27 C 5.235701 5.800061 7.084975 5.411796 4.131518 28 C 7.387084 7.837552 9.481629 7.716450 5.997691 29 C 6.600335 7.063847 8.354741 6.686940 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316516 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384088 6.907960 8.652038 6.940983 4.881740 46 H 4.579950 5.191961 6.236111 4.654894 3.720346 47 H 8.327716 8.744607 10.467182 8.689964 6.895536 48 H 7.060014 7.484288 8.597894 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840911 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956726 4.416601 7.272373 5.641807 5.158813 26 C 9.162221 9.209598 2.517896 10.531435 10.576823 27 C 8.138299 7.622355 2.489575 9.448138 8.999696 28 C 10.356829 10.203580 3.790191 11.719905 11.585258 29 C 9.459659 8.791323 3.771811 10.753243 10.159596 30 C 10.498892 10.024471 4.287609 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585685 3.871391 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830875 7.113645 4.420541 5.399415 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848152 4.977508 7.979138 6.432625 5.630218 45 H 9.289895 9.603791 2.749821 10.659569 10.943627 46 H 7.373697 6.661027 2.676362 8.640318 8.028286 47 H 11.289503 11.234497 4.665269 12.660536 12.614374 48 H 9.794316 8.868644 4.638838 11.035007 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934610 0.000000 26 C 8.868905 3.039610 11.152164 1.406588 9.066575 27 C 7.936436 3.785972 9.804175 1.406209 7.702193 28 C 9.889237 4.425659 12.257747 2.431607 9.869659 29 C 9.059478 4.970883 11.040482 2.431449 8.628047 30 C 9.982946 5.237014 12.215372 2.813406 9.676545 31 C 11.200043 6.645680 13.488121 4.245680 10.739946 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872675 6.152168 4.639154 3.882418 34 H 2.657685 4.647860 5.123995 6.047187 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572525 36 H 6.206068 5.795438 4.357345 6.425140 6.646284 37 H 7.052039 4.632483 5.965933 5.385465 7.644049 38 H 3.708980 5.719580 5.165676 5.633063 3.180315 39 H 4.731569 7.338949 3.378339 7.478495 4.354883 40 H 5.081563 8.537162 2.164755 10.008284 6.384891 41 H 5.827950 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995114 5.199193 8.199055 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543573 6.308618 8.499103 1.081058 45 H 9.046963 2.742926 11.397141 2.166785 9.472265 46 H 7.318722 4.048893 8.898935 2.148982 6.977388 47 H 10.750852 5.085911 13.248461 3.414307 10.791192 48 H 9.363710 5.911746 11.191082 3.414182 8.700767 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919923 6.828968 6.155807 7.016895 34 H 7.088868 6.485721 8.300279 7.790069 8.618193 35 H 6.265276 4.727600 7.209812 5.916487 7.067704 36 H 7.719056 6.400110 8.782354 7.643940 8.757383 37 H 6.542030 5.591763 7.647034 6.848300 7.788460 38 H 6.968466 5.261097 7.813462 6.331187 7.543008 39 H 8.871364 7.075464 9.757753 8.151959 9.444715 40 H 11.180752 10.266059 12.418307 11.598643 12.618271 41 H 11.281331 9.550891 12.218187 10.634132 11.930882 42 H 9.191288 8.490170 10.293104 9.670352 10.518886 43 H 2.930773 4.329797 4.270005 5.333143 5.316474 44 H 9.628199 8.115862 10.317731 8.917067 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977622 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553259 4.597393 3.562720 40 H 13.977864 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134028 5.586656 42 H 11.782956 4.949545 3.596886 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438742 5.937393 44 H 10.961304 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867138 5.949222 7.117111 6.727755 46 H 4.607560 5.584859 4.428627 5.976749 3.873344 47 H 2.679847 8.980373 7.719575 9.141895 8.228056 48 H 2.681615 8.062939 6.639368 8.306982 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711030 43 H 6.827229 5.587350 6.720142 8.402112 9.377415 44 H 7.336353 8.394761 3.707971 4.753272 7.210396 45 H 8.027523 6.749952 7.501750 9.376932 11.219751 46 H 5.571630 4.981973 4.346245 6.057610 9.511346 47 H 9.767192 8.559502 8.845136 10.815272 13.320746 48 H 7.890363 7.263290 6.407488 8.122905 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718429 9.246648 2.269486 10.116197 0.000000 46 H 8.533419 7.937043 4.799438 7.367521 4.300682 47 H 13.268789 11.107427 4.719932 11.245496 2.456074 48 H 10.577496 10.065115 6.354233 8.869369 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061616703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2465 717. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001099 -0.000000783 2 9 0.000000180 -0.000001113 -0.000000284 3 9 0.000000059 0.000000001 -0.000000091 4 8 -0.000000078 0.000000475 0.000000185 5 7 -0.000000200 -0.000000485 0.000001122 6 7 0.000000056 0.000000008 -0.000000510 7 7 -0.000000241 0.000000096 0.000001276 8 7 -0.000000293 -0.000000709 0.000001992 9 7 -0.000000229 0.000001494 0.000000090 10 6 0.000000035 -0.000000073 0.000000024 11 6 0.000000162 -0.000000228 -0.000000643 12 6 -0.000000028 -0.000000616 0.000000480 13 6 0.000000052 -0.000000042 -0.000000007 14 6 0.000000181 0.000000357 -0.000001073 15 6 0.000000232 -0.000000323 -0.000000641 16 6 0.000000047 -0.000000608 -0.000000041 17 6 -0.000000129 0.000000490 0.000000009 18 6 0.000000044 -0.000000251 -0.000000591 19 6 0.000000082 -0.000000567 -0.000000226 20 6 -0.000000093 0.000000500 0.000000095 21 6 -0.000000260 -0.000000830 0.000001458 22 6 0.000000236 -0.000000875 -0.000000646 23 6 0.000000018 -0.000000017 -0.000000089 24 6 0.000000110 0.000000118 -0.000000376 25 6 -0.000000340 -0.000000096 0.000001881 26 6 0.000000195 -0.000000096 -0.000000486 27 6 -0.000000040 0.000000745 -0.000000281 28 6 0.000000036 0.000000274 -0.000000450 29 6 0.000000008 0.000001090 -0.000000060 30 6 -0.000000064 0.000000840 -0.000000147 31 6 -0.000000173 0.000001202 -0.000000019 32 1 0.000000208 -0.000000607 -0.000000781 33 1 -0.000000013 -0.000000545 0.000000521 34 1 0.000000040 -0.000001047 0.000000346 35 1 0.000000095 0.000000757 -0.000000916 36 1 0.000000154 0.000000455 -0.000001096 37 1 0.000000272 0.000000245 -0.000001523 38 1 -0.000000199 0.000000552 0.000000650 39 1 -0.000000128 0.000000896 0.000000202 40 1 0.000000179 -0.000000983 -0.000000301 41 1 -0.000000128 0.000000932 0.000000167 42 1 -0.000000087 -0.000001343 0.000001257 43 1 0.000000292 -0.000001169 -0.000000760 44 1 -0.000000473 0.000000270 0.000002241 45 1 0.000000185 -0.000000574 -0.000000661 46 1 -0.000000096 0.000000901 -0.000000154 47 1 0.000000056 0.000000060 -0.000000444 48 1 -0.000000200 0.000001541 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000022 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -2.68D-11 DEPred=-1.97D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.58086870D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.309969D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573592 2 9 0 -3.572328 -1.095917 1.759666 3 9 0 -7.055160 -1.116404 -1.391836 4 8 0 -0.881664 0.251772 -1.296561 5 7 0 -2.100866 2.061813 0.695107 6 7 0 1.546231 -1.029832 0.246295 7 7 0 -1.783326 2.763937 -0.428278 8 7 0 -3.431128 3.812774 0.715493 9 7 0 8.647345 1.037864 -1.643448 10 6 0 -1.568007 -0.225718 -0.156628 11 6 0 -0.895567 -1.586822 0.253538 12 6 0 -1.421192 0.808181 0.996144 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814544 -2.554455 -0.941476 15 6 0 0.474558 -1.415535 0.869724 16 6 0 -3.985491 -0.887745 0.477577 17 6 0 -3.549152 -0.280403 -1.777048 18 6 0 2.658456 -1.001098 1.070191 19 6 0 -5.327561 -1.112585 0.206100 20 6 0 -4.888647 -0.493074 -2.102012 21 6 0 -3.084932 2.704281 1.356088 22 6 0 2.416298 -1.385628 2.367685 23 6 0 -5.756778 -0.905723 -1.099523 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611858 3.799156 -0.368133 26 6 0 5.139245 -0.613976 1.258929 27 6 0 4.010817 -0.107324 -0.819325 28 6 0 6.345896 -0.201130 0.711881 29 6 0 5.213356 0.307394 -1.376621 30 6 0 6.392707 0.264625 -0.614119 31 6 0 7.636229 0.691114 -1.182601 32 1 0 -1.540982 -2.026100 1.019273 33 1 0 -0.359508 1.019333 1.139408 34 1 0 -1.841212 0.425651 1.925556 35 1 0 -0.158878 -2.148433 -1.712447 36 1 0 -1.805013 -2.721174 -1.371827 37 1 0 -0.415313 -3.518356 -0.614489 38 1 0 -1.052803 1.212444 -1.364464 39 1 0 -2.850140 0.033527 -2.542589 40 1 0 -6.007877 -1.435816 0.984251 41 1 0 -5.258278 -0.344619 -3.109981 42 1 0 -3.504672 2.338138 2.282337 43 1 0 3.104592 -1.445429 3.197562 44 1 0 -2.617171 4.566076 -1.130033 45 1 0 5.127236 -0.977040 2.281002 46 1 0 3.098153 -0.075232 -1.402127 47 1 0 7.255154 -0.238555 1.301766 48 1 0 5.246852 0.665920 -2.399690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155354 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802188 7 N 6.021772 4.783942 6.616474 2.806757 1.362279 8 N 7.242196 5.020506 6.470799 4.819633 2.199063 9 N 9.388164 12.862917 15.851589 9.567669 11.047233 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743286 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126606 6.419977 2.829400 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021438 4.438879 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040741 3.852523 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194645 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182517 5.224101 6.603765 25 C 7.163255 5.423262 6.704747 4.054563 2.099989 26 C 4.729098 8.739252 12.489296 6.597833 7.739312 27 C 4.998043 8.070478 11.126629 4.928801 6.659680 28 C 6.106560 10.013474 13.596016 7.515091 8.744654 29 C 6.318790 9.433654 12.350868 6.095800 7.801788 30 C 6.798242 10.333821 13.540946 7.306324 8.779792 31 C 8.226543 11.725279 14.803642 8.529977 10.010775 32 H 2.780859 2.353676 6.086638 3.314587 4.138790 33 H 3.351897 3.896308 7.469961 2.606864 2.077617 34 H 3.478415 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224347 36 H 4.792160 3.946025 5.489966 3.113944 5.218879 37 H 3.806425 4.633742 7.103606 3.859608 5.974480 38 H 5.276013 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893331 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943782 3.474262 6.167607 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242425 6.757205 44 H 8.098452 6.428130 7.214907 4.653272 3.141503 45 H 4.459626 8.715982 12.724776 7.100409 7.999697 46 H 4.926664 7.452117 10.206563 3.994624 5.999596 47 H 6.805867 10.871022 14.588050 8.555673 9.653748 48 H 7.141063 9.908696 12.471246 6.240763 8.094149 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642127 12.615635 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542539 14 C 3.050989 5.430213 7.080513 10.145190 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953581 2.585484 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259848 3.879737 20 C 6.870976 4.801305 5.348179 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223768 3.629637 22 C 2.320325 6.532469 7.996595 7.796695 4.857184 23 C 7.427016 5.450257 5.564813 14.544833 4.347098 24 C 2.462242 6.700528 8.589659 5.409710 5.570160 25 C 6.402057 1.327313 1.358541 11.662796 4.163408 26 C 3.756078 7.885363 9.661404 4.843463 6.865987 27 C 2.839147 6.478361 8.550169 4.846445 5.619294 28 C 4.892883 8.727877 10.568899 3.518430 7.961455 29 C 4.227273 7.475796 9.559903 3.520947 6.910823 30 C 5.089623 8.551527 10.529244 2.596307 7.988911 31 C 6.487794 9.674379 11.654781 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937442 2.743818 4.173471 9.426985 2.165717 34 H 4.051310 3.318353 3.932517 11.096054 2.198730 35 H 2.827601 5.330975 7.220699 9.365191 2.846585 36 H 4.087761 5.565716 7.049371 11.111073 2.785710 37 H 3.283497 6.432212 8.038001 10.195571 3.518495 38 H 3.791744 1.953776 4.091988 9.705729 1.947463 39 H 5.313820 3.614353 5.023480 11.576240 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618099 5.378657 5.937730 14.050919 4.728058 42 H 6.403149 3.239101 2.152896 12.836434 4.033930 43 H 3.363211 7.399812 8.747857 7.766868 5.879750 44 H 7.109316 2.106054 2.153127 11.815295 5.000956 45 H 4.119031 8.312098 9.931703 5.643785 7.164691 46 H 2.457034 5.730454 7.888753 5.664870 4.831869 47 H 5.859347 9.679986 11.443496 3.498818 8.942888 48 H 4.855039 7.596812 9.742402 3.503369 7.229706 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463463 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569067 7.078229 5.360965 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194853 6.717956 8.379648 6.637383 4.749030 27 C 5.235701 5.800070 7.084978 5.411791 4.131517 28 C 7.387084 7.837549 9.481628 7.716452 5.997692 29 C 6.600335 7.063854 8.354744 6.686936 5.520033 30 C 7.569652 7.996589 9.478827 7.745892 6.328445 31 C 8.946677 9.316518 10.778634 9.055795 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798055 3.772360 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647086 5.736936 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512378 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384089 6.907951 8.652035 6.940991 4.881741 46 H 4.579949 5.191975 6.236116 4.654884 3.720345 47 H 8.327717 8.744601 10.467180 8.689969 6.895537 48 H 7.060013 7.484300 8.597898 7.016960 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840912 4.573874 5.043304 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846108 1.474392 9.299761 9.217417 25 C 4.956726 4.416601 7.272373 5.641807 5.158812 26 C 9.162220 9.209597 2.517896 10.531434 10.576823 27 C 8.138302 7.622357 2.489576 9.448141 8.999698 28 C 10.356828 10.203579 3.790191 11.719905 11.585258 29 C 9.459661 8.791325 3.771811 10.753245 10.159597 30 C 10.498893 10.024471 4.287609 11.829377 11.404249 31 C 11.845394 11.243218 5.719867 13.162130 12.614283 32 H 2.750438 3.860002 4.323019 3.979189 4.826951 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180590 5.133442 35 H 4.585685 3.871391 4.122720 5.609732 5.026201 36 H 3.396504 3.027141 5.370723 4.181597 3.873810 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420540 5.399414 43 H 7.614368 8.389060 2.218598 8.953259 9.637652 44 H 5.848151 4.977507 7.979138 6.432625 5.630218 45 H 9.289892 9.603789 2.749821 10.659567 10.943626 46 H 7.373702 6.661030 2.676362 8.640322 8.028289 47 H 11.289501 11.234495 4.665269 12.660535 12.614373 48 H 9.794320 8.868647 4.638838 11.035010 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808634 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934611 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066568 27 C 7.936448 3.785973 9.804176 1.406209 7.702206 28 C 9.889233 4.425659 12.257747 2.431607 9.869654 29 C 9.059490 4.970884 11.040484 2.431450 8.628060 30 C 9.982950 5.237014 12.215372 2.813406 9.676549 31 C 11.200048 6.645680 13.488122 4.245679 10.739951 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872675 6.152168 4.639156 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884760 5.766844 4.929724 6.572526 36 H 6.206067 5.795438 4.357345 6.425140 6.646284 37 H 7.052039 4.632484 5.965933 5.385465 7.644049 38 H 3.708980 5.719579 5.165676 5.633063 3.180315 39 H 4.731568 7.338949 3.378339 7.478495 4.354882 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827950 9.486182 2.145993 9.897101 5.629577 42 H 1.080824 6.995114 5.199192 8.199057 3.155421 43 H 7.676023 1.079824 9.863068 2.953294 8.538012 44 H 3.141000 8.543573 6.308618 8.499105 1.081058 45 H 9.046949 2.742925 11.397140 2.166785 9.472250 46 H 7.318742 4.048894 8.898938 2.148982 6.977410 47 H 10.750843 5.085911 13.248460 3.414307 10.791181 48 H 9.363729 5.911746 11.191085 3.414182 8.700788 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919933 6.828964 6.155817 7.016898 34 H 7.088864 6.485729 8.300276 7.790076 8.618196 35 H 6.265280 4.727594 7.209815 5.916482 7.067703 36 H 7.719060 6.400106 8.782356 7.643936 8.757382 37 H 6.542036 5.591755 7.647038 6.848294 7.788458 38 H 6.968462 5.261104 7.813459 6.331193 7.543010 39 H 8.871363 7.075466 9.757752 8.151961 9.444715 40 H 11.180752 10.266062 12.418307 11.598645 12.618272 41 H 11.281330 9.550892 12.218186 10.634133 11.930882 42 H 9.191282 8.490182 10.293100 9.670363 10.518890 43 H 2.930773 4.329799 4.270005 5.333144 5.316474 44 H 9.628191 8.115875 10.317726 8.917081 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268787 0.000000 34 H 9.977624 2.631077 1.779307 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504037 4.731509 4.558130 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774250 38 H 8.706557 4.050764 2.605249 3.473452 3.495095 39 H 10.594618 4.317733 4.553258 4.597393 3.562721 40 H 13.977865 4.505865 6.160836 4.659637 6.480031 41 H 13.078832 5.804861 6.626886 6.134028 5.586656 42 H 11.782961 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723457 5.438742 5.937393 44 H 10.961309 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867140 5.949210 7.117102 6.727762 46 H 4.607560 5.584857 4.428645 5.976762 3.873333 47 H 2.679847 8.980374 7.719568 9.141890 8.228060 48 H 2.681615 8.062938 6.639382 8.306993 6.133090 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377416 44 H 7.336353 8.394761 3.707971 4.753272 7.210395 45 H 8.027530 6.749963 7.501742 9.376929 11.219749 46 H 5.571621 4.981959 4.346259 6.057614 9.511350 47 H 9.767196 8.559509 8.845130 10.815270 13.320745 48 H 7.890356 7.263279 6.407498 8.122908 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916973 4.170808 9.359746 0.000000 45 H 11.718428 9.246634 2.269484 10.116181 0.000000 46 H 8.533421 7.937061 4.799439 7.367544 4.300682 47 H 13.268788 11.107418 4.719932 11.245484 2.456074 48 H 10.577498 10.065132 6.354235 8.869392 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060870264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3181 2894. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2263 2129. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000001087 -0.000000792 2 9 0.000000177 -0.000001113 -0.000000286 3 9 -0.000000003 -0.000000009 -0.000000106 4 8 -0.000000092 0.000000512 0.000000218 5 7 -0.000000140 -0.000000596 0.000001143 6 7 0.000000164 0.000000033 -0.000000520 7 7 -0.000000273 0.000000027 0.000001405 8 7 -0.000000285 -0.000000658 0.000001925 9 7 -0.000000089 0.000001546 0.000000024 10 6 -0.000000041 -0.000000063 0.000000011 11 6 0.000000132 -0.000000212 -0.000000662 12 6 -0.000000044 -0.000000586 0.000000477 13 6 -0.000000020 -0.000000067 0.000000012 14 6 0.000000162 0.000000368 -0.000001063 15 6 0.000000103 -0.000000372 -0.000000593 16 6 0.000000132 -0.000000560 -0.000000205 17 6 -0.000000039 0.000000476 0.000000146 18 6 0.000000172 -0.000000257 -0.000000517 19 6 0.000000127 -0.000000572 -0.000000168 20 6 -0.000000049 0.000000518 0.000000053 21 6 -0.000000171 -0.000000828 0.000001368 22 6 0.000000244 -0.000000836 -0.000000750 23 6 0.000000001 -0.000000029 -0.000000054 24 6 0.000000070 0.000000124 -0.000000433 25 6 -0.000000430 -0.000000005 0.000001894 26 6 0.000000071 -0.000000124 -0.000000506 27 6 -0.000000026 0.000000724 -0.000000171 28 6 0.000000069 0.000000260 -0.000000431 29 6 -0.000000076 0.000001091 -0.000000058 30 6 0.000000001 0.000000871 -0.000000201 31 6 -0.000000350 0.000001136 0.000000069 32 1 0.000000226 -0.000000606 -0.000000797 33 1 -0.000000036 -0.000000544 0.000000523 34 1 0.000000064 -0.000001030 0.000000324 35 1 0.000000098 0.000000752 -0.000000921 36 1 0.000000174 0.000000458 -0.000001088 37 1 0.000000281 0.000000235 -0.000001526 38 1 -0.000000186 0.000000507 0.000000638 39 1 -0.000000149 0.000000888 0.000000203 40 1 0.000000163 -0.000000984 -0.000000299 41 1 -0.000000141 0.000000932 0.000000146 42 1 -0.000000088 -0.000001359 0.000001272 43 1 0.000000267 -0.000001164 -0.000000785 44 1 -0.000000471 0.000000270 0.000002238 45 1 0.000000197 -0.000000588 -0.000000675 46 1 -0.000000068 0.000000920 -0.000000141 47 1 0.000000071 0.000000042 -0.000000438 48 1 -0.000000201 0.000001557 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000023 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 Trust test= 0.00D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.85051761D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.928896D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798310 2.573599 2 9 0 -3.572329 -1.095909 1.759669 3 9 0 -7.055159 -1.116414 -1.391834 4 8 0 -0.881663 0.251767 -1.296562 5 7 0 -2.100867 2.061815 0.695098 6 7 0 1.546231 -1.029832 0.246298 7 7 0 -1.783327 2.763936 -0.428289 8 7 0 -3.431129 3.812776 0.715477 9 7 0 8.647344 1.037869 -1.643446 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253544 12 6 0 -1.421193 0.808185 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554459 -0.941467 15 6 0 0.474558 -1.415531 0.869730 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549151 -0.280412 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327561 -1.112585 0.206102 20 6 0 -4.888646 -0.493085 -2.102012 21 6 0 -3.084933 2.704286 1.356077 22 6 0 2.416298 -1.385618 2.367690 23 6 0 -5.756777 -0.905730 -1.099522 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611859 3.799154 -0.368148 26 6 0 5.139254 -0.614022 1.258914 27 6 0 4.010809 -0.107279 -0.819309 28 6 0 6.345904 -0.201175 0.711867 29 6 0 5.213347 0.307440 -1.376604 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636227 0.691117 -1.182599 32 1 0 -1.540982 -2.026096 1.019280 33 1 0 -0.359509 1.019338 1.139403 34 1 0 -1.841211 0.425658 1.925554 35 1 0 -0.158877 -2.148438 -1.712439 36 1 0 -1.805012 -2.721179 -1.371817 37 1 0 -0.415312 -3.518358 -0.614476 38 1 0 -1.052804 1.212439 -1.364470 39 1 0 -2.850139 0.033514 -2.542591 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258276 -0.344635 -3.109983 42 1 0 -3.504673 2.338147 2.282328 43 1 0 3.104591 -1.445410 3.197568 44 1 0 -2.617172 4.566071 -1.130052 45 1 0 5.127251 -0.977128 2.280972 46 1 0 3.098138 -0.075153 -1.402098 47 1 0 7.255169 -0.238637 1.301738 48 1 0 5.246836 0.666002 -2.399660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674960 4.289110 6.324005 0.000000 5 N 5.155353 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149220 4.802189 7 N 6.021771 4.783941 6.616475 2.806757 1.362279 8 N 7.242194 5.020504 6.470801 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567667 11.047229 10 C 3.913735 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743284 2.972530 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126607 6.419976 2.829400 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762168 3.700684 18 C 2.554217 6.269533 10.021437 4.438879 5.672149 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040739 3.852521 6.157228 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194644 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645592 11.182516 5.224101 6.603766 25 C 7.163254 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739259 12.489298 6.597840 7.739337 27 C 4.998042 8.070470 11.126625 4.928790 6.659652 28 C 6.106560 10.013480 13.596018 7.515097 8.744675 29 C 6.318789 9.433647 12.350863 6.095790 7.801763 30 C 6.798241 10.333820 13.540945 7.306323 8.779790 31 C 8.226542 11.725278 14.803641 8.529975 10.010772 32 H 2.780860 2.353677 6.086636 3.314587 4.138790 33 H 3.351895 3.896307 7.469962 2.606864 2.077617 34 H 3.478413 2.310726 6.369325 3.366453 2.063602 35 H 4.396071 4.981466 6.980442 2.540937 5.224346 36 H 4.792161 3.946025 5.489965 3.113944 5.218880 37 H 3.806427 4.633744 7.103605 3.859608 5.974480 38 H 5.276013 4.629981 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399979 5.207719 2.603164 4.774822 5.498989 42 H 5.943780 3.474261 6.167610 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242423 6.757202 44 H 8.098450 6.428128 7.214908 4.653272 3.141503 45 H 4.459626 8.715994 12.724780 7.100422 7.999741 46 H 4.926663 7.452103 10.206555 3.994601 5.999543 47 H 6.805867 10.871032 14.588054 8.555683 9.653782 48 H 7.141062 9.908684 12.471239 6.240747 8.094106 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633631 10.642124 12.615631 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793830 12.268259 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290695 5.302367 14.259847 3.879736 20 C 6.870975 4.801306 5.348181 13.630008 3.857804 21 C 6.051687 2.209456 1.326262 12.223763 3.629637 22 C 2.320325 6.532469 7.996594 7.796693 4.857184 23 C 7.427015 5.450258 5.564815 14.544832 4.347098 24 C 2.462242 6.700529 8.589660 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662792 4.163408 26 C 3.756076 7.885390 9.661435 4.843462 6.865994 27 C 2.839149 6.478331 8.550137 4.846444 5.619284 28 C 4.892882 8.727900 10.568926 3.518430 7.961461 29 C 4.227275 7.475768 9.559872 3.520946 6.910814 30 C 5.089623 8.551526 10.529242 2.596307 7.988910 31 C 6.487794 9.674376 11.654777 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937444 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932518 11.096051 2.198731 35 H 2.827600 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565717 7.049371 11.111074 2.785710 37 H 3.283495 6.432211 8.038001 10.195573 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614355 5.023483 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618098 5.378658 5.937734 14.050918 4.728058 42 H 6.403149 3.239100 2.152896 12.836429 4.033929 43 H 3.363211 7.399809 8.747853 7.766865 5.879749 44 H 7.109317 2.106054 2.153128 11.815291 5.000955 45 H 4.119027 8.312144 9.931758 5.643786 7.164704 46 H 2.457038 5.730395 7.888691 5.664870 4.831849 47 H 5.859345 9.680023 11.443541 3.498817 8.942898 48 H 4.855042 7.596764 9.742348 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958616 5.569068 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717974 8.379654 6.637369 4.749029 27 C 5.235702 5.800049 7.084970 5.411805 4.131518 28 C 7.387082 7.837564 9.481633 7.716441 5.997691 29 C 6.600336 7.063836 8.354737 6.686948 5.520033 30 C 7.569652 7.996587 9.478826 7.745892 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514317 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384084 6.907984 8.652045 6.940966 4.881738 46 H 4.579953 5.191934 6.236101 4.654912 3.720347 47 H 8.327714 8.744626 10.467188 8.689952 6.895535 48 H 7.060016 7.484269 8.597887 7.016981 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352056 6.840913 4.573874 5.043307 22 C 6.693527 7.347579 1.374771 8.044524 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956725 4.416602 7.272375 5.641807 5.158814 26 C 9.162225 9.209600 2.517896 10.531438 10.576825 27 C 8.138295 7.622350 2.489575 9.448135 8.999693 28 C 10.356833 10.203582 3.790191 11.719909 11.585260 29 C 9.459655 8.791319 3.771811 10.753240 10.159592 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719866 13.162129 12.614282 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901653 4.138219 4.797319 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609731 5.026199 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567154 4.653688 4.315411 5.530939 5.601407 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830876 7.113646 4.420541 5.399416 43 H 7.614368 8.389059 2.218597 8.953258 9.637651 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289902 9.603796 2.749820 10.659575 10.943630 46 H 7.373688 6.661018 2.676362 8.640311 8.028279 47 H 11.289509 11.234501 4.665269 12.660541 12.614377 48 H 9.794309 8.868638 4.638838 11.035001 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723279 5.706256 7.934613 0.000000 26 C 8.868926 3.039610 11.152166 1.406588 9.066598 27 C 7.936419 3.785971 9.804171 1.406209 7.702174 28 C 9.889256 4.425659 12.257750 2.431607 9.869680 29 C 9.059462 4.970882 11.040479 2.431449 8.628029 30 C 9.982948 5.237013 12.215371 2.813405 9.676548 31 C 11.200044 6.645679 13.488121 4.245679 10.739948 32 H 4.987356 4.229479 4.849481 5.704779 6.083196 33 H 3.211531 3.872674 6.152169 4.639157 3.882418 34 H 2.657685 4.647859 5.123996 6.047189 4.151559 35 H 6.444108 4.884759 5.766843 4.929722 6.572526 36 H 6.206068 5.795438 4.357344 6.425138 6.646285 37 H 7.052039 4.632484 5.965932 5.385462 7.644049 38 H 3.708980 5.719579 5.165676 5.633065 3.180315 39 H 4.731571 7.338948 3.378339 7.478494 4.354884 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827953 9.486181 2.145993 9.897100 5.629580 42 H 1.080824 6.995113 5.199194 8.199058 3.155421 43 H 7.676019 1.079824 9.863067 2.953293 8.538009 44 H 3.141001 8.543573 6.308618 8.499107 1.081058 45 H 9.046999 2.742927 11.397145 2.166785 9.472303 46 H 7.318686 4.048892 8.898929 2.148982 6.977347 47 H 10.750881 5.085911 13.248464 3.414307 10.791224 48 H 9.363682 5.911744 11.191077 3.414182 8.700734 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737468 4.919907 6.828982 6.155795 7.016896 34 H 7.088881 6.485710 8.300290 7.790059 8.618194 35 H 6.265266 4.727609 7.209804 5.916495 7.067704 36 H 7.719047 6.400118 8.782346 7.643947 8.757382 37 H 6.542014 5.591776 7.647021 6.848311 7.788458 38 H 6.968478 5.261086 7.813473 6.331178 7.543010 39 H 8.871367 7.075460 9.757755 8.151955 9.444714 40 H 11.180756 10.266056 12.418311 11.598640 12.618271 41 H 11.281332 9.550887 12.218187 10.634128 11.930881 42 H 9.191308 8.490154 10.293122 9.670337 10.518887 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628223 8.115842 10.317754 8.917048 9.997326 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977621 2.631077 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774249 38 H 8.706556 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562718 40 H 13.977864 4.505864 6.160836 4.659638 6.480030 41 H 13.078830 5.804859 6.626886 6.134029 5.586654 42 H 11.782957 4.949544 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723453 5.438739 5.937394 44 H 10.961306 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867135 5.949251 7.117134 6.727738 46 H 4.607560 5.584862 4.428595 5.976726 3.873366 47 H 2.679847 8.980371 7.719597 9.141913 8.228043 48 H 2.681615 8.062941 6.639346 8.306965 6.133114 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812202 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711029 43 H 6.827231 5.587353 6.720140 8.402110 9.377416 44 H 7.336353 8.394761 3.707971 4.753274 7.210395 45 H 8.027507 6.749924 7.501768 9.376935 11.219757 46 H 5.571647 4.982001 4.346220 6.057601 9.511340 47 H 9.767180 8.559481 8.845151 10.815276 13.320752 48 H 7.890376 7.263310 6.407470 8.122899 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670419 0.000000 44 H 5.916975 4.170808 9.359743 0.000000 45 H 11.718430 9.246683 2.269491 10.116236 0.000000 46 H 8.533413 7.937009 4.799435 7.367479 4.300682 47 H 13.268791 11.107455 4.719933 11.245530 2.456075 48 H 10.577491 10.065087 6.354230 8.869333 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062623626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001096 -0.000000861 2 9 0.000000173 -0.000001121 -0.000000227 3 9 -0.000000012 -0.000000008 -0.000000112 4 8 -0.000000101 0.000000496 0.000000174 5 7 -0.000000158 -0.000000454 0.000001107 6 7 0.000000088 -0.000000009 -0.000000460 7 7 -0.000000246 -0.000000004 0.000001312 8 7 -0.000000302 -0.000000599 0.000001901 9 7 -0.000000181 0.000001513 0.000000068 10 6 -0.000000016 -0.000000096 0.000000076 11 6 0.000000142 -0.000000167 -0.000000611 12 6 -0.000000001 -0.000000576 0.000000439 13 6 0.000000012 -0.000000059 -0.000000089 14 6 0.000000178 0.000000328 -0.000001090 15 6 0.000000123 -0.000000349 -0.000000611 16 6 0.000000096 -0.000000564 -0.000000187 17 6 -0.000000060 0.000000489 0.000000136 18 6 0.000000202 -0.000000211 -0.000000494 19 6 0.000000069 -0.000000576 -0.000000191 20 6 -0.000000102 0.000000505 0.000000072 21 6 -0.000000174 -0.000000906 0.000001360 22 6 0.000000245 -0.000000869 -0.000000733 23 6 0.000000093 -0.000000006 -0.000000059 24 6 0.000000042 0.000000129 -0.000000449 25 6 -0.000000404 -0.000000110 0.000002024 26 6 0.000000081 -0.000000113 -0.000000510 27 6 -0.000000046 0.000000715 -0.000000200 28 6 0.000000013 0.000000211 -0.000000284 29 6 -0.000000185 0.000001061 -0.000000089 30 6 -0.000000052 0.000000864 -0.000000204 31 6 -0.000000065 0.000001236 -0.000000068 32 1 0.000000263 -0.000000602 -0.000000791 33 1 -0.000000056 -0.000000544 0.000000524 34 1 0.000000036 -0.000001028 0.000000333 35 1 0.000000089 0.000000759 -0.000000916 36 1 0.000000168 0.000000454 -0.000001099 37 1 0.000000268 0.000000231 -0.000001528 38 1 -0.000000173 0.000000538 0.000000638 39 1 -0.000000133 0.000000891 0.000000209 40 1 0.000000178 -0.000000987 -0.000000292 41 1 -0.000000139 0.000000932 0.000000158 42 1 -0.000000126 -0.000001337 0.000001317 43 1 0.000000294 -0.000001174 -0.000000780 44 1 -0.000000469 0.000000262 0.000002244 45 1 0.000000204 -0.000000568 -0.000000640 46 1 -0.000000049 0.000000906 -0.000000151 47 1 0.000000099 0.000000062 -0.000000422 48 1 -0.000000186 0.000001552 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000018 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.27D-11 DEPred=-6.93D-12 R= 3.28D+00 Trust test= 3.28D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-3.86796225D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 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-0.00000 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.315034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798320 2.573594 2 9 0 -3.572328 -1.095913 1.759668 3 9 0 -7.055160 -1.116407 -1.391834 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100866 2.061814 0.695102 6 7 0 1.546231 -1.029832 0.246296 7 7 0 -1.783325 2.763936 -0.428284 8 7 0 -3.431128 3.812775 0.715484 9 7 0 8.647344 1.037868 -1.643446 10 6 0 -1.568007 -0.225719 -0.156628 11 6 0 -0.895567 -1.586822 0.253541 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941472 15 6 0 0.474558 -1.415534 0.869726 16 6 0 -3.985491 -0.887744 0.477579 17 6 0 -3.549152 -0.280407 -1.777047 18 6 0 2.658456 -1.001097 1.070192 19 6 0 -5.327561 -1.112584 0.206102 20 6 0 -4.888648 -0.493078 -2.102011 21 6 0 -3.084932 2.704283 1.356082 22 6 0 2.416299 -1.385626 2.367687 23 6 0 -5.756778 -0.905726 -1.099521 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611857 3.799155 -0.368141 26 6 0 5.139249 -0.613996 1.258923 27 6 0 4.010813 -0.107303 -0.819318 28 6 0 6.345899 -0.201149 0.711876 29 6 0 5.213352 0.307415 -1.376613 30 6 0 6.392707 0.264627 -0.614118 31 6 0 7.636228 0.691117 -1.182599 32 1 0 -1.540982 -2.026099 1.019276 33 1 0 -0.359508 1.019335 1.139405 34 1 0 -1.841211 0.425654 1.925555 35 1 0 -0.158877 -2.148436 -1.712443 36 1 0 -1.805013 -2.721176 -1.371823 37 1 0 -0.415313 -3.518358 -0.614483 38 1 0 -1.052803 1.212441 -1.364467 39 1 0 -2.850141 0.033521 -2.542590 40 1 0 -6.007877 -1.435814 0.984254 41 1 0 -5.258278 -0.344626 -3.109981 42 1 0 -3.504672 2.338143 2.282332 43 1 0 3.104592 -1.445424 3.197564 44 1 0 -2.617170 4.566074 -1.130043 45 1 0 5.127242 -0.977079 2.280989 46 1 0 3.098146 -0.075197 -1.402113 47 1 0 7.255161 -0.238590 1.301754 48 1 0 5.246845 0.665958 -2.399676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155355 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802188 7 N 6.021773 4.783942 6.616475 2.806757 1.362279 8 N 7.242197 5.020506 6.470799 4.819633 2.199063 9 N 9.388164 12.862916 15.851589 9.567668 11.047230 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743287 2.972530 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021438 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040742 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603765 25 C 7.163256 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597836 7.739322 27 C 4.998042 8.070474 11.126628 4.928796 6.659666 28 C 6.106560 10.013476 13.596018 7.515094 8.744662 29 C 6.318789 9.433651 12.350866 6.095796 7.801775 30 C 6.798241 10.333820 13.540946 7.306324 8.779790 31 C 8.226543 11.725278 14.803642 8.529977 10.010772 32 H 2.780859 2.353677 6.086638 3.314587 4.138790 33 H 3.351898 3.896308 7.469961 2.606864 2.077617 34 H 3.478416 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981467 6.980444 2.540937 5.224346 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806425 4.633743 7.103606 3.859607 5.974480 38 H 5.276014 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943783 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242425 6.757205 44 H 8.098453 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715987 12.724778 7.100415 7.999716 46 H 4.926663 7.452111 10.206560 3.994614 5.999571 47 H 6.805867 10.871026 14.588052 8.555677 9.653762 48 H 7.141062 9.908690 12.471243 6.240756 8.094128 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642124 12.615631 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430212 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259848 3.879736 20 C 6.870976 4.801305 5.348179 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223764 3.629637 22 C 2.320325 6.532470 7.996596 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544833 4.347098 24 C 2.462242 6.700527 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662792 4.163408 26 C 3.756077 7.885374 9.661417 4.843463 6.865990 27 C 2.839148 6.478346 8.550153 4.846445 5.619289 28 C 4.892883 8.727886 10.568910 3.518430 7.961458 29 C 4.227274 7.475782 9.559887 3.520947 6.910819 30 C 5.089623 8.551525 10.529241 2.596307 7.988910 31 C 6.487794 9.674376 11.654777 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937442 2.743818 4.173472 9.426982 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049370 11.111074 2.785710 37 H 3.283497 6.432211 8.038001 10.195573 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947464 39 H 5.313820 3.614353 5.023480 11.576240 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618099 5.378657 5.937731 14.050920 4.728058 42 H 6.403149 3.239100 2.152896 12.836431 4.033930 43 H 3.363211 7.399812 8.747857 7.766867 5.879750 44 H 7.109316 2.106054 2.153127 11.815291 5.000955 45 H 4.119029 8.312118 9.931727 5.643786 7.164697 46 H 2.457036 5.730426 7.888724 5.664870 4.831860 47 H 5.859346 9.680001 11.443515 3.498818 8.942892 48 H 4.855040 7.596788 9.742376 3.503369 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945569 4.303655 2.231895 19 C 4.457547 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379650 6.637377 4.749029 27 C 5.235701 5.800060 7.084974 5.411798 4.131518 28 C 7.387083 7.837555 9.481630 7.716448 5.997691 29 C 6.600336 7.063845 8.354741 6.686942 5.520033 30 C 7.569652 7.996587 9.478827 7.745893 6.328445 31 C 8.946677 9.316516 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024064 45 H 6.384087 6.907965 8.652040 6.940980 4.881739 46 H 4.579951 5.191956 6.236109 4.654897 3.720346 47 H 8.327715 8.744611 10.467184 8.689962 6.895536 48 H 7.060014 7.484285 8.597893 7.016970 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840912 4.573873 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158812 26 C 9.162222 9.209598 2.517896 10.531436 10.576824 27 C 8.138299 7.622354 2.489575 9.448138 8.999696 28 C 10.356830 10.203581 3.790191 11.719906 11.585259 29 C 9.459658 8.791323 3.771811 10.753243 10.159596 30 C 10.498892 10.024471 4.287608 11.829376 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614283 32 H 2.750439 3.860001 4.323019 3.979189 4.826951 33 H 4.150025 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180590 5.133442 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653689 4.315412 5.530939 5.601408 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113646 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977507 7.979139 6.432624 5.630218 45 H 9.289896 9.603792 2.749820 10.659570 10.943628 46 H 7.373696 6.661026 2.676362 8.640317 8.028285 47 H 11.289504 11.234498 4.665269 12.660537 12.614375 48 H 9.794315 8.868643 4.638838 11.035006 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808634 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934611 0.000000 26 C 8.868910 3.039610 11.152164 1.406588 9.066580 27 C 7.936434 3.785972 9.804174 1.406209 7.702191 28 C 9.889242 4.425659 12.257748 2.431607 9.869664 29 C 9.059476 4.970883 11.040482 2.431449 8.628045 30 C 9.982947 5.237014 12.215372 2.813405 9.676547 31 C 11.200045 6.645679 13.488122 4.245679 10.739948 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639155 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766845 4.929723 6.572525 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385465 7.644048 38 H 3.708980 5.719580 5.165676 5.633064 3.180315 39 H 4.731568 7.338949 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827950 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995115 5.199192 8.199057 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543574 6.308618 8.499104 1.081058 45 H 9.046971 2.742926 11.397142 2.166785 9.472273 46 H 7.318716 4.048893 8.898934 2.148982 6.977380 47 H 10.750859 5.085911 13.248462 3.414307 10.791199 48 H 9.363706 5.911745 11.191082 3.414182 8.700762 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919920 6.828971 6.155806 7.016896 34 H 7.088871 6.485720 8.300282 7.790068 8.618194 35 H 6.265274 4.727601 7.209810 5.916488 7.067704 36 H 7.719055 6.400112 8.782352 7.643941 8.757382 37 H 6.542027 5.591765 7.647032 6.848302 7.788459 38 H 6.968468 5.261095 7.813465 6.331186 7.543009 39 H 8.871365 7.075464 9.757754 8.151959 9.444715 40 H 11.180753 10.266059 12.418308 11.598643 12.618271 41 H 11.281332 9.550891 12.218187 10.634131 11.930883 42 H 9.191293 8.490168 10.293109 9.670350 10.518888 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628204 8.115859 10.317737 8.917064 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706556 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553258 4.597393 3.562720 40 H 13.977864 4.505865 6.160836 4.659637 6.480031 41 H 13.078832 5.804861 6.626886 6.134028 5.586656 42 H 11.782958 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438741 5.937393 44 H 10.961306 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867137 5.949228 7.117116 6.727751 46 H 4.607560 5.584859 4.428622 5.976745 3.873348 47 H 2.679847 8.980373 7.719580 9.141899 8.228053 48 H 2.681615 8.062939 6.639365 8.306979 6.133101 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711029 43 H 6.827230 5.587351 6.720142 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753272 7.210395 45 H 8.027520 6.749946 7.501754 9.376932 11.219752 46 H 5.571633 4.981979 4.346241 6.057609 9.511345 47 H 9.767189 8.559498 8.845139 10.815273 13.320747 48 H 7.890365 7.263294 6.407485 8.122904 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916973 4.170808 9.359746 0.000000 45 H 11.718429 9.246656 2.269487 10.116205 0.000000 46 H 8.533418 7.937037 4.799437 7.367513 4.300682 47 H 13.268790 11.107434 4.719932 11.245503 2.456074 48 H 10.577496 10.065111 6.354233 8.869363 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061616775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000001098 -0.000000745 2 9 0.000000176 -0.000001110 -0.000000325 3 9 0.000000021 -0.000000006 -0.000000101 4 8 -0.000000100 0.000000526 0.000000212 5 7 -0.000000176 -0.000000455 0.000001007 6 7 0.000000230 0.000000088 -0.000000590 7 7 -0.000000328 0.000000009 0.000001497 8 7 -0.000000382 -0.000000589 0.000001988 9 7 -0.000000227 0.000001499 0.000000091 10 6 0.000000002 -0.000000028 -0.000000001 11 6 0.000000092 -0.000000203 -0.000000679 12 6 -0.000000067 -0.000000528 0.000000509 13 6 -0.000000010 -0.000000075 0.000000025 14 6 0.000000160 0.000000347 -0.000001067 15 6 0.000000148 -0.000000382 -0.000000560 16 6 0.000000138 -0.000000579 -0.000000107 17 6 -0.000000054 0.000000480 0.000000094 18 6 0.000000070 -0.000000302 -0.000000491 19 6 0.000000135 -0.000000574 -0.000000155 20 6 -0.000000036 0.000000522 0.000000042 21 6 -0.000000106 -0.000001025 0.000001496 22 6 0.000000207 -0.000000840 -0.000000739 23 6 -0.000000050 -0.000000031 -0.000000085 24 6 0.000000054 0.000000101 -0.000000375 25 6 -0.000000264 -0.000000082 0.000001749 26 6 0.000000147 -0.000000111 -0.000000498 27 6 -0.000000047 0.000000736 -0.000000221 28 6 0.000000053 0.000000244 -0.000000403 29 6 -0.000000073 0.000001109 -0.000000100 30 6 -0.000000099 0.000000814 -0.000000095 31 6 -0.000000056 0.000001240 -0.000000075 32 1 0.000000201 -0.000000604 -0.000000784 33 1 -0.000000039 -0.000000565 0.000000519 34 1 0.000000067 -0.000001049 0.000000322 35 1 0.000000110 0.000000765 -0.000000929 36 1 0.000000161 0.000000458 -0.000001091 37 1 0.000000284 0.000000230 -0.000001517 38 1 -0.000000189 0.000000492 0.000000652 39 1 -0.000000152 0.000000889 0.000000199 40 1 0.000000161 -0.000000984 -0.000000300 41 1 -0.000000141 0.000000932 0.000000149 42 1 -0.000000097 -0.000001340 0.000001257 43 1 0.000000254 -0.000001167 -0.000000787 44 1 -0.000000485 0.000000302 0.000002225 45 1 0.000000194 -0.000000582 -0.000000680 46 1 -0.000000098 0.000000916 -0.000000157 47 1 0.000000067 0.000000050 -0.000000453 48 1 -0.000000190 0.000001561 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000024 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -2.27D-12 DEPred=-2.32D-12 R= 9.82D-01 Trust test= 9.82D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.52827516D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 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D102 0.01122 0.00000 0.00000 0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.615566D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798309 2.573600 2 9 0 -3.572328 -1.095907 1.759670 3 9 0 -7.055159 -1.116416 -1.391833 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100867 2.061816 0.695096 6 7 0 1.546231 -1.029831 0.246299 7 7 0 -1.783327 2.763935 -0.428292 8 7 0 -3.431130 3.812777 0.715473 9 7 0 8.647344 1.037870 -1.643445 10 6 0 -1.568006 -0.225718 -0.156628 11 6 0 -0.895567 -1.586820 0.253545 12 6 0 -1.421193 0.808186 0.996139 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554459 -0.941465 15 6 0 0.474558 -1.415530 0.869731 16 6 0 -3.985490 -0.887742 0.477580 17 6 0 -3.549151 -0.280414 -1.777048 18 6 0 2.658456 -1.001095 1.070195 19 6 0 -5.327561 -1.112585 0.206103 20 6 0 -4.888646 -0.493088 -2.102012 21 6 0 -3.084933 2.704287 1.356074 22 6 0 2.416299 -1.385617 2.367691 23 6 0 -5.756777 -0.905732 -1.099520 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611859 3.799154 -0.368153 26 6 0 5.139256 -0.614034 1.258910 27 6 0 4.010807 -0.107267 -0.819304 28 6 0 6.345907 -0.201186 0.711863 29 6 0 5.213345 0.307452 -1.376600 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182598 32 1 0 -1.540982 -2.026095 1.019282 33 1 0 -0.359509 1.019339 1.139402 34 1 0 -1.841211 0.425661 1.925554 35 1 0 -0.158876 -2.148440 -1.712437 36 1 0 -1.805012 -2.721180 -1.371815 37 1 0 -0.415311 -3.518358 -0.614473 38 1 0 -1.052804 1.212438 -1.364472 39 1 0 -2.850140 0.033512 -2.542591 40 1 0 -6.007876 -1.435813 0.984257 41 1 0 -5.258276 -0.344640 -3.109982 42 1 0 -3.504673 2.338149 2.282325 43 1 0 3.104591 -1.445408 3.197569 44 1 0 -2.617173 4.566070 -1.130058 45 1 0 5.127255 -0.977150 2.280965 46 1 0 3.098134 -0.075133 -1.402090 47 1 0 7.255173 -0.238658 1.301731 48 1 0 5.246833 0.666024 -2.399652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155354 3.642764 6.245114 2.954563 0.000000 6 N 2.575861 5.338006 8.756419 3.149220 4.802189 7 N 6.021772 4.783940 6.616476 2.806757 1.362279 8 N 7.242195 5.020504 6.470801 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567668 11.047229 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126607 6.419975 2.829400 5.063888 15 C 1.768499 4.155892 7.867704 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672149 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040740 3.852521 6.157228 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194645 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182516 5.224102 6.603767 25 C 7.163255 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597843 7.739344 27 C 4.998041 8.070468 11.126624 4.928787 6.659646 28 C 6.106560 10.013481 13.596019 7.515099 8.744681 29 C 6.318789 9.433645 12.350863 6.095788 7.801756 30 C 6.798241 10.333820 13.540946 7.306323 8.779790 31 C 8.226542 11.725277 14.803642 8.529976 10.010772 32 H 2.780860 2.353676 6.086636 3.314587 4.138790 33 H 3.351897 3.896307 7.469962 2.606864 2.077617 34 H 3.478414 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980442 2.540937 5.224346 36 H 4.792160 3.946026 5.489965 3.113944 5.218880 37 H 3.806426 4.633744 7.103604 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399979 5.207719 2.603164 4.774822 5.498989 42 H 5.943781 3.474261 6.167610 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242424 6.757203 44 H 8.098452 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715997 12.724781 7.100426 7.999753 46 H 4.926663 7.452099 10.206554 3.994595 5.999529 47 H 6.805867 10.871034 14.588055 8.555686 9.653791 48 H 7.141062 9.908681 12.471238 6.240744 8.094096 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050988 5.430212 7.080513 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012516 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870975 4.801307 5.348182 13.630009 3.857804 21 C 6.051687 2.209456 1.326262 12.223763 3.629637 22 C 2.320325 6.532470 7.996596 7.796693 4.857184 23 C 7.427015 5.450258 5.564815 14.544832 4.347098 24 C 2.462241 6.700530 8.589661 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662792 4.163408 26 C 3.756075 7.885397 9.661444 4.843463 6.865997 27 C 2.839149 6.478324 8.550129 4.846445 5.619282 28 C 4.892882 8.727906 10.568933 3.518430 7.961463 29 C 4.227275 7.475762 9.559864 3.520947 6.910812 30 C 5.089623 8.551526 10.529242 2.596307 7.988910 31 C 6.487794 9.674376 11.654777 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096050 2.198731 35 H 2.827600 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049371 11.111075 2.785710 37 H 3.283495 6.432211 8.038001 10.195573 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614355 5.023482 11.576240 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618098 5.378659 5.937734 14.050919 4.728058 42 H 6.403149 3.239100 2.152896 12.836429 4.033929 43 H 3.363211 7.399810 8.747855 7.766865 5.879750 44 H 7.109318 2.106054 2.153128 11.815291 5.000955 45 H 4.119027 8.312156 9.931773 5.643786 7.164708 46 H 2.457039 5.730380 7.888676 5.664870 4.831844 47 H 5.859345 9.680033 11.443552 3.498818 8.942901 48 H 4.855042 7.596752 9.742335 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569068 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717980 8.379655 6.637366 4.749028 27 C 5.235703 5.800044 7.084968 5.411808 4.131518 28 C 7.387082 7.837568 9.481634 7.716439 5.997690 29 C 6.600337 7.063831 8.354735 6.686951 5.520034 30 C 7.569652 7.996587 9.478826 7.745892 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166473 5.106206 3.433351 5.650707 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907993 8.652048 6.940960 4.881737 46 H 4.579954 5.191924 6.236098 4.654920 3.720348 47 H 8.327713 8.744632 10.467190 8.689948 6.895535 48 H 7.060017 7.484261 8.597885 7.016986 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352056 6.840914 4.573874 5.043307 22 C 6.693527 7.347579 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217416 25 C 4.956725 4.416602 7.272376 5.641807 5.158814 26 C 9.162226 9.209602 2.517896 10.531439 10.576826 27 C 8.138293 7.622350 2.489575 9.448133 8.999692 28 C 10.356834 10.203584 3.790191 11.719909 11.585261 29 C 9.459653 8.791318 3.771811 10.753239 10.159592 30 C 10.498892 10.024471 4.287608 11.829376 11.404248 31 C 11.845392 11.243218 5.719867 13.162129 12.614283 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609731 5.026199 36 H 3.396505 3.027140 5.370722 4.181597 3.873807 37 H 4.567154 4.653688 4.315410 5.530938 5.601407 38 H 4.050255 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830876 7.113647 4.420541 5.399416 43 H 7.614367 8.389059 2.218597 8.953258 9.637651 44 H 5.848150 4.977508 7.979141 6.432624 5.630219 45 H 9.289904 9.603798 2.749820 10.659576 10.943632 46 H 7.373685 6.661016 2.676362 8.640308 8.028277 47 H 11.289511 11.234503 4.665269 12.660543 12.614379 48 H 9.794306 8.868636 4.638838 11.034999 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706256 7.934614 0.000000 26 C 8.868934 3.039611 11.152167 1.406588 9.066607 27 C 7.936411 3.785970 9.804170 1.406209 7.702166 28 C 9.889263 4.425659 12.257751 2.431607 9.869687 29 C 9.059455 4.970882 11.040478 2.431449 8.628022 30 C 9.982947 5.237013 12.215372 2.813405 9.676548 31 C 11.200044 6.645679 13.488121 4.245679 10.739948 32 H 4.987356 4.229479 4.849481 5.704778 6.083196 33 H 3.211531 3.872676 6.152169 4.639157 3.882418 34 H 2.657685 4.647860 5.123996 6.047189 4.151559 35 H 6.444108 4.884759 5.766843 4.929722 6.572525 36 H 6.206067 5.795437 4.357344 6.425138 6.646284 37 H 7.052039 4.632483 5.965932 5.385462 7.644048 38 H 3.708980 5.719580 5.165676 5.633066 3.180315 39 H 4.731570 7.338949 3.378339 7.478495 4.354884 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827953 9.486181 2.145993 9.897100 5.629580 42 H 1.080824 6.995115 5.199194 8.199058 3.155421 43 H 7.676020 1.079824 9.863067 2.953293 8.538010 44 H 3.141001 8.543574 6.308619 8.499108 1.081058 45 H 9.047013 2.742928 11.397146 2.166785 9.472317 46 H 7.318672 4.048891 8.898927 2.148983 6.977331 47 H 10.750892 5.085911 13.248466 3.414307 10.791236 48 H 9.363670 5.911744 11.191076 3.414182 8.700720 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737474 4.919901 6.828987 6.155789 7.016896 34 H 7.088886 6.485705 8.300294 7.790054 8.618193 35 H 6.265263 4.727613 7.209801 5.916498 7.067704 36 H 7.719044 6.400121 8.782344 7.643950 8.757382 37 H 6.542009 5.591781 7.647017 6.848316 7.788458 38 H 6.968482 5.261082 7.813477 6.331174 7.543010 39 H 8.871368 7.075459 9.757757 8.151954 9.444715 40 H 11.180757 10.266054 12.418311 11.598639 12.618270 41 H 11.281333 9.550887 12.218189 10.634128 11.930882 42 H 9.191315 8.490147 10.293128 9.670330 10.518887 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628231 8.115834 10.317761 8.917040 9.997326 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774249 38 H 8.706556 4.050764 2.605250 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505863 6.160836 4.659637 6.480031 41 H 13.078831 5.804859 6.626886 6.134029 5.586654 42 H 11.782957 4.949544 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723455 5.438739 5.937393 44 H 10.961306 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949262 7.117143 6.727731 46 H 4.607560 5.584863 4.428583 5.976717 3.873375 47 H 2.679847 8.980371 7.719604 9.141919 8.228038 48 H 2.681615 8.062942 6.639337 8.306957 6.133120 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178164 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711029 43 H 6.827230 5.587352 6.720141 8.402111 9.377415 44 H 7.336353 8.394760 3.707971 4.753274 7.210395 45 H 8.027501 6.749915 7.501775 9.376938 11.219759 46 H 5.571654 4.982012 4.346210 6.057599 9.511337 47 H 9.767176 8.559475 8.845157 10.815278 13.320753 48 H 7.890381 7.263318 6.407463 8.122897 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916976 4.170808 9.359744 0.000000 45 H 11.718432 9.246696 2.269493 10.116251 0.000000 46 H 8.533412 7.936996 4.799434 7.367462 4.300682 47 H 13.268793 11.107465 4.719934 11.245542 2.456075 48 H 10.577491 10.065076 6.354229 8.869319 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062465442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2733 1507. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000001106 -0.000000892 2 9 0.000000166 -0.000001122 -0.000000242 3 9 0.000000021 -0.000000001 -0.000000101 4 8 -0.000000097 0.000000464 0.000000175 5 7 -0.000000145 -0.000000562 0.000001196 6 7 -0.000000040 -0.000000043 -0.000000394 7 7 -0.000000205 0.000000068 0.000001206 8 7 -0.000000208 -0.000000703 0.000001880 9 7 -0.000000141 0.000001528 0.000000049 10 6 0.000000037 -0.000000136 0.000000065 11 6 0.000000186 -0.000000171 -0.000000552 12 6 0.000000044 -0.000000656 0.000000453 13 6 0.000000025 -0.000000040 -0.000000077 14 6 0.000000191 0.000000337 -0.000001078 15 6 0.000000165 -0.000000328 -0.000000687 16 6 0.000000051 -0.000000586 -0.000000128 17 6 -0.000000102 0.000000491 0.000000082 18 6 0.000000206 -0.000000183 -0.000000607 19 6 0.000000070 -0.000000568 -0.000000220 20 6 -0.000000113 0.000000497 0.000000094 21 6 -0.000000288 -0.000000720 0.000001335 22 6 0.000000255 -0.000000880 -0.000000678 23 6 0.000000082 -0.000000009 -0.000000065 24 6 0.000000079 0.000000137 -0.000000460 25 6 -0.000000512 -0.000000036 0.000002090 26 6 0.000000123 -0.000000097 -0.000000521 27 6 -0.000000005 0.000000733 -0.000000235 28 6 0.000000033 0.000000269 -0.000000426 29 6 -0.000000061 0.000001055 -0.000000014 30 6 -0.000000026 0.000000875 -0.000000228 31 6 -0.000000304 0.000001153 0.000000044 32 1 0.000000261 -0.000000592 -0.000000806 33 1 -0.000000048 -0.000000532 0.000000522 34 1 0.000000031 -0.000001026 0.000000331 35 1 0.000000085 0.000000755 -0.000000914 36 1 0.000000165 0.000000452 -0.000001101 37 1 0.000000263 0.000000244 -0.000001534 38 1 -0.000000186 0.000000562 0.000000644 39 1 -0.000000120 0.000000898 0.000000207 40 1 0.000000182 -0.000000984 -0.000000299 41 1 -0.000000135 0.000000933 0.000000165 42 1 -0.000000100 -0.000001347 0.000001289 43 1 0.000000337 -0.000001177 -0.000000733 44 1 -0.000000459 0.000000233 0.000002262 45 1 0.000000189 -0.000000561 -0.000000619 46 1 -0.000000050 0.000000887 -0.000000145 47 1 0.000000073 0.000000073 -0.000000417 48 1 -0.000000198 0.000001522 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002262 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000037 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 1.05D-11 DEPred=-4.62D-12 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.15585615D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.544123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798330 2.573588 2 9 0 -3.572327 -1.095918 1.759666 3 9 0 -7.055163 -1.116399 -1.391831 4 8 0 -0.881665 0.251771 -1.296563 5 7 0 -2.100864 2.061812 0.695107 6 7 0 1.546230 -1.029833 0.246293 7 7 0 -1.783324 2.763936 -0.428278 8 7 0 -3.431125 3.812774 0.715494 9 7 0 8.647345 1.037869 -1.643445 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895568 -1.586823 0.253536 12 6 0 -1.421191 0.808179 0.996143 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814545 -2.554456 -0.941480 15 6 0 0.474558 -1.415537 0.869722 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549154 -0.280402 -1.777047 18 6 0 2.658456 -1.001100 1.070190 19 6 0 -5.327562 -1.112583 0.206102 20 6 0 -4.888650 -0.493071 -2.102010 21 6 0 -3.084929 2.704280 1.356089 22 6 0 2.416298 -1.385635 2.367683 23 6 0 -5.756780 -0.905720 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611855 3.799155 -0.368132 26 6 0 5.139242 -0.613964 1.258933 27 6 0 4.010819 -0.107334 -0.819329 28 6 0 6.345893 -0.201117 0.711887 29 6 0 5.213358 0.307385 -1.376624 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691118 -1.182598 32 1 0 -1.540982 -2.026102 1.019270 33 1 0 -0.359507 1.019331 1.139406 34 1 0 -1.841209 0.425649 1.925555 35 1 0 -0.158878 -2.148433 -1.712450 36 1 0 -1.805014 -2.721173 -1.371831 37 1 0 -0.415314 -3.518357 -0.614493 38 1 0 -1.052802 1.212443 -1.364465 39 1 0 -2.850143 0.033528 -2.542588 40 1 0 -6.007877 -1.435814 0.984254 41 1 0 -5.258281 -0.344614 -3.109978 42 1 0 -3.504669 2.338138 2.282338 43 1 0 3.104592 -1.445438 3.197559 44 1 0 -2.617168 4.566076 -1.130032 45 1 0 5.127231 -0.977019 2.281009 46 1 0 3.098157 -0.075250 -1.402133 47 1 0 7.255149 -0.238533 1.301774 48 1 0 5.246856 0.665903 -2.399694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155357 3.642767 6.245111 2.954563 0.000000 6 N 2.575860 5.338005 8.756421 3.149221 4.802186 7 N 6.021775 4.783943 6.616474 2.806757 1.362279 8 N 7.242199 5.020507 6.470797 4.819633 2.199063 9 N 9.388164 12.862915 15.851590 9.567670 11.047229 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392898 2.404876 3.867850 12 C 3.743288 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419980 2.829399 5.063888 15 C 1.768499 4.155892 7.867706 3.051565 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629593 3.624828 2.762167 3.700682 18 C 2.554217 6.269531 10.021438 4.438881 5.672146 19 C 6.561746 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703513 21 C 6.040744 3.852523 6.157224 4.231517 1.348350 22 C 1.725421 6.026380 10.193871 5.194647 5.923441 23 C 7.528235 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645590 11.182517 5.224102 6.603762 25 C 7.163258 5.423263 6.704746 4.054563 2.099989 26 C 4.729097 8.739248 12.489296 6.597832 7.739303 27 C 4.998043 8.070479 11.126632 4.928804 6.659683 28 C 6.106560 10.013471 13.596017 7.515090 8.744646 29 C 6.318790 9.433655 12.350870 6.095803 7.801789 30 C 6.798242 10.333820 13.540948 7.306325 8.779788 31 C 8.226543 11.725277 14.803643 8.529978 10.010771 32 H 2.780858 2.353677 6.086638 3.314587 4.138791 33 H 3.351900 3.896308 7.469961 2.606865 2.077617 34 H 3.478417 2.310726 6.369323 3.366453 2.063602 35 H 4.396069 4.981467 6.980447 2.540937 5.224346 36 H 4.792159 3.946027 5.489969 3.113942 5.218879 37 H 3.806424 4.633744 7.103608 3.859607 5.974480 38 H 5.276015 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893331 40 H 6.955271 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498986 42 H 5.943785 3.474263 6.167605 4.903225 2.136897 43 H 2.457793 6.838929 11.153089 6.242428 6.757207 44 H 8.098454 6.428131 7.214906 4.653271 3.141503 45 H 4.459626 8.715977 12.724775 7.100407 7.999684 46 H 4.926664 7.452120 10.206566 3.994630 5.999605 47 H 6.805867 10.871017 14.588050 8.555671 9.653736 48 H 7.141063 9.908697 12.471249 6.240767 8.094155 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504530 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542539 14 C 3.050990 5.430212 7.080513 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538377 4.359459 4.739071 12.953581 2.585484 17 C 5.533398 3.768995 4.793826 12.268262 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874408 5.290696 5.302366 14.259848 3.879737 20 C 6.870977 4.801304 5.348177 13.630011 3.857804 21 C 6.051684 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532470 7.996595 7.796695 4.857185 23 C 7.427017 5.450256 5.564811 14.544834 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662791 4.163409 26 C 3.756078 7.885355 9.661394 4.843462 6.865984 27 C 2.839147 6.478365 8.550173 4.846444 5.619296 28 C 4.892883 8.727868 10.568889 3.518430 7.961453 29 C 4.227273 7.475798 9.559905 3.520946 6.910824 30 C 5.089623 8.551524 10.529239 2.596307 7.988910 31 C 6.487794 9.674375 11.654776 1.164033 9.306511 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937440 2.743818 4.173472 9.426981 2.165717 34 H 4.051308 3.318353 3.932517 11.096051 2.198730 35 H 2.827602 5.330975 7.220699 9.365192 2.846585 36 H 4.087762 5.565716 7.049370 11.111074 2.785709 37 H 3.283499 6.432211 8.038001 10.195574 3.518495 38 H 3.791743 1.953776 4.091988 9.705728 1.947464 39 H 5.313821 3.614352 5.023479 11.576242 2.721008 40 H 7.600917 6.122091 5.853166 15.093026 4.741138 41 H 7.618101 5.378656 5.937728 14.050922 4.728058 42 H 6.403147 3.239101 2.152896 12.836429 4.033930 43 H 3.363211 7.399815 8.747859 7.766868 5.879751 44 H 7.109314 2.106054 2.153127 11.815290 5.000956 45 H 4.119032 8.312085 9.931687 5.643785 7.164687 46 H 2.457033 5.730465 7.888764 5.664870 4.831874 47 H 5.859347 9.679974 11.443481 3.498818 8.942885 48 H 4.855039 7.596819 9.742409 3.503369 7.229708 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497874 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661122 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945569 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847800 20 C 4.763360 4.828569 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091763 5.111417 2.804633 5.212389 6.554952 24 C 4.958616 5.569064 7.078229 5.360967 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194854 6.717949 8.379646 6.637387 4.749030 27 C 5.235700 5.800072 7.084980 5.411790 4.131517 28 C 7.387085 7.837542 9.481627 7.716456 5.997692 29 C 6.600335 7.063855 8.354745 6.686935 5.520033 30 C 7.569652 7.996585 9.478827 7.745894 6.328445 31 C 8.946677 9.316515 10.778634 9.055796 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761005 3.798054 3.772360 39 H 3.776799 3.894176 2.133264 3.661266 4.979687 40 H 5.166475 5.106206 3.433351 5.650709 6.483478 41 H 5.647086 5.736936 3.432412 5.415956 7.060477 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384091 6.907941 8.652033 6.940997 4.881742 46 H 4.579948 5.191982 6.236120 4.654879 3.720345 47 H 8.327717 8.744592 10.467178 8.689974 6.895537 48 H 7.060012 7.484304 8.597901 7.016957 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867356 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352053 6.840910 4.573873 5.043303 22 C 6.693526 7.347581 1.374771 8.044523 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846109 1.474391 9.299761 9.217418 25 C 4.956726 4.416600 7.272372 5.641807 5.158811 26 C 9.162217 9.209596 2.517896 10.531432 10.576823 27 C 8.138303 7.622360 2.489576 9.448142 8.999701 28 C 10.356826 10.203579 3.790191 11.719903 11.585258 29 C 9.459663 8.791328 3.771811 10.753247 10.159600 30 C 10.498892 10.024472 4.287609 11.829377 11.404251 31 C 11.845393 11.243220 5.719867 13.162130 12.614285 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150025 4.513186 3.632496 5.486136 5.771245 34 H 2.901652 4.138217 4.797317 4.180590 5.133441 35 H 4.585687 3.871393 4.122720 5.609734 5.026204 36 H 3.396506 3.027142 5.370724 4.181600 3.873811 37 H 4.567155 4.653691 4.315415 5.530941 5.601410 38 H 4.050256 2.937785 4.959915 5.113316 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976609 3.404551 1.083821 42 H 3.727554 4.830873 7.113643 4.420539 5.399412 43 H 7.614368 8.389061 2.218597 8.953258 9.637653 44 H 5.848152 4.977507 7.979137 6.432624 5.630216 45 H 9.289889 9.603788 2.749821 10.659564 10.943625 46 H 7.373705 6.661035 2.676362 8.640325 8.028293 47 H 11.289498 11.234494 4.665269 12.660532 12.614372 48 H 9.794322 8.868651 4.638838 11.035012 10.205896 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118681 8.891064 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706254 7.934609 0.000000 26 C 8.868888 3.039609 11.152162 1.406588 9.066558 27 C 7.936451 3.785973 9.804179 1.406209 7.702211 28 C 9.889223 4.425659 12.257746 2.431607 9.869644 29 C 9.059492 4.970884 11.040486 2.431449 8.628063 30 C 9.982945 5.237014 12.215373 2.813406 9.676545 31 C 11.200043 6.645680 13.488123 4.245679 10.739947 32 H 4.987358 4.229477 4.849483 5.704778 6.083197 33 H 3.211531 3.872675 6.152168 4.639152 3.882418 34 H 2.657685 4.647860 5.123994 6.047185 4.151559 35 H 6.444108 4.884759 5.766847 4.929725 6.572525 36 H 6.206067 5.795438 4.357348 6.425141 6.646284 37 H 7.052039 4.632484 5.965935 5.385467 7.644049 38 H 3.708980 5.719580 5.165677 5.633063 3.180315 39 H 4.731567 7.338950 3.378339 7.478496 4.354881 40 H 5.081561 8.537161 2.164755 10.008284 6.384890 41 H 5.827947 9.486183 2.145993 9.897103 5.629576 42 H 1.080824 6.995114 5.199190 8.199054 3.155421 43 H 7.676025 1.079824 9.863067 2.953294 8.538014 44 H 3.141000 8.543574 6.308617 8.499102 1.081058 45 H 9.046934 2.742925 11.397138 2.166786 9.472236 46 H 7.318752 4.048895 8.898941 2.148982 6.977422 47 H 10.750829 5.085910 13.248458 3.414307 10.791167 48 H 9.363735 5.911747 11.191088 3.414182 8.700796 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737437 4.919935 6.828957 6.155818 7.016894 34 H 7.088857 6.485730 8.300269 7.790077 8.618192 35 H 6.265284 4.727592 7.209819 5.916480 7.067705 36 H 7.719064 6.400104 8.782360 7.643934 8.757383 37 H 6.542043 5.591753 7.647045 6.848292 7.788461 38 H 6.968458 5.261107 7.813455 6.331196 7.543009 39 H 8.871363 7.075469 9.757753 8.151964 9.444717 40 H 11.180749 10.266063 12.418305 11.598647 12.618271 41 H 11.281331 9.550895 12.218187 10.634136 11.930885 42 H 9.191272 8.490185 10.293090 9.670365 10.518885 43 H 2.930772 4.329799 4.270004 5.333145 5.316474 44 H 9.628181 8.115880 10.317716 8.917084 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631079 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482566 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594620 4.317733 4.553258 4.597392 3.562722 40 H 13.977864 4.505865 6.160836 4.659636 6.480033 41 H 13.078834 5.804861 6.626885 6.134027 5.586659 42 H 11.782956 4.949546 3.596887 2.559689 6.876188 43 H 6.654801 5.163668 4.723459 5.438742 5.937392 44 H 10.961304 7.016730 4.777739 5.204024 7.174053 45 H 4.590678 6.867141 5.949198 7.117091 6.727769 46 H 4.607560 5.584857 4.428653 5.976768 3.873326 47 H 2.679847 8.980375 7.719557 9.141881 8.228065 48 H 2.681615 8.062937 6.639386 8.306996 6.133086 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986717 6.178166 6.089541 4.956700 0.000000 41 H 4.538088 6.305111 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386979 4.711028 43 H 6.827229 5.587350 6.720144 8.402113 9.377415 44 H 7.336352 8.394761 3.707971 4.753271 7.210395 45 H 8.027536 6.749974 7.501736 9.376929 11.219746 46 H 5.571616 4.981952 4.346267 6.057618 9.511353 47 H 9.767201 8.559518 8.845124 10.815270 13.320742 48 H 7.890352 7.263274 6.407503 8.122912 11.938900 41 42 43 44 45 41 H 0.000000 42 H 6.272909 0.000000 43 H 10.532545 7.670425 0.000000 44 H 5.916971 4.170808 9.359749 0.000000 45 H 11.718428 9.246620 2.269482 10.116167 0.000000 46 H 8.533426 7.937070 4.799440 7.367556 4.300682 47 H 13.268789 11.107404 4.719931 11.245470 2.456074 48 H 10.577502 10.065137 6.354235 8.869400 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061001007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3500 3333. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000001083 -0.000000720 2 9 0.000000221 -0.000001122 -0.000000259 3 9 0.000000053 -0.000000004 -0.000000091 4 8 -0.000000097 0.000000565 0.000000255 5 7 -0.000000127 -0.000000532 0.000000931 6 7 0.000000191 0.000000110 -0.000000627 7 7 -0.000000357 -0.000000002 0.000001613 8 7 -0.000000377 -0.000000572 0.000001946 9 7 -0.000000151 0.000001525 0.000000054 10 6 -0.000000016 0.000000004 -0.000000075 11 6 0.000000144 -0.000000234 -0.000000684 12 6 -0.000000110 -0.000000500 0.000000528 13 6 -0.000000007 -0.000000083 0.000000113 14 6 0.000000146 0.000000380 -0.000001043 15 6 0.000000155 -0.000000388 -0.000000570 16 6 0.000000117 -0.000000547 -0.000000279 17 6 -0.000000061 0.000000464 0.000000111 18 6 0.000000099 -0.000000331 -0.000000497 19 6 0.000000141 -0.000000574 -0.000000169 20 6 -0.000000017 0.000000523 0.000000059 21 6 -0.000000092 -0.000001005 0.000001535 22 6 0.000000207 -0.000000824 -0.000000732 23 6 -0.000000079 -0.000000039 -0.000000075 24 6 0.000000048 0.000000119 -0.000000416 25 6 -0.000000274 -0.000000050 0.000001691 26 6 0.000000070 -0.000000138 -0.000000457 27 6 -0.000000057 0.000000713 -0.000000157 28 6 0.000000108 0.000000236 -0.000000350 29 6 -0.000000159 0.000001119 -0.000000157 30 6 -0.000000037 0.000000840 -0.000000139 31 6 -0.000000126 0.000001213 -0.000000029 32 1 0.000000172 -0.000000608 -0.000000791 33 1 -0.000000040 -0.000000572 0.000000519 34 1 0.000000083 -0.000001047 0.000000331 35 1 0.000000108 0.000000752 -0.000000928 36 1 0.000000167 0.000000460 -0.000001087 37 1 0.000000289 0.000000239 -0.000001520 38 1 -0.000000188 0.000000453 0.000000641 39 1 -0.000000171 0.000000884 0.000000199 40 1 0.000000157 -0.000000982 -0.000000304 41 1 -0.000000134 0.000000932 0.000000151 42 1 -0.000000098 -0.000001375 0.000001277 43 1 0.000000227 -0.000001164 -0.000000795 44 1 -0.000000482 0.000000306 0.000002218 45 1 0.000000202 -0.000000587 -0.000000709 46 1 -0.000000091 0.000000921 -0.000000149 47 1 0.000000075 0.000000044 -0.000000453 48 1 -0.000000183 0.000001563 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002218 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000035 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -2.05D-11 DEPred=-1.54D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.84859035D-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= 1.45795137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13324 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.275831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798308 2.573600 2 9 0 -3.572329 -1.095909 1.759669 3 9 0 -7.055158 -1.116416 -1.391835 4 8 0 -0.881663 0.251768 -1.296562 5 7 0 -2.100867 2.061816 0.695098 6 7 0 1.546231 -1.029831 0.246298 7 7 0 -1.783327 2.763936 -0.428289 8 7 0 -3.431130 3.812777 0.715476 9 7 0 8.647344 1.037868 -1.643446 10 6 0 -1.568006 -0.225718 -0.156628 11 6 0 -0.895567 -1.586820 0.253545 12 6 0 -1.421193 0.808185 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941466 15 6 0 0.474558 -1.415530 0.869730 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549151 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327560 -1.112586 0.206102 20 6 0 -4.888646 -0.493086 -2.102013 21 6 0 -3.084933 2.704286 1.356076 22 6 0 2.416298 -1.385617 2.367691 23 6 0 -5.756777 -0.905732 -1.099522 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611859 3.799154 -0.368150 26 6 0 5.139255 -0.614027 1.258912 27 6 0 4.010808 -0.107275 -0.819307 28 6 0 6.345905 -0.201180 0.711865 29 6 0 5.213346 0.307445 -1.376603 30 6 0 6.392706 0.264626 -0.614118 31 6 0 7.636228 0.691117 -1.182599 32 1 0 -1.540982 -2.026095 1.019281 33 1 0 -0.359509 1.019338 1.139404 34 1 0 -1.841212 0.425659 1.925554 35 1 0 -0.158877 -2.148438 -1.712438 36 1 0 -1.805012 -2.721180 -1.371816 37 1 0 -0.415311 -3.518357 -0.614474 38 1 0 -1.052803 1.212439 -1.364470 39 1 0 -2.850139 0.033514 -2.542591 40 1 0 -6.007876 -1.435814 0.984255 41 1 0 -5.258275 -0.344637 -3.109983 42 1 0 -3.504674 2.338147 2.282327 43 1 0 3.104591 -1.445408 3.197569 44 1 0 -2.617172 4.566071 -1.130053 45 1 0 5.127253 -0.977137 2.280969 46 1 0 3.098136 -0.075145 -1.402095 47 1 0 7.255171 -0.238646 1.301735 48 1 0 5.246835 0.666010 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674960 4.289110 6.324006 0.000000 5 N 5.155353 3.642765 6.245114 2.954563 0.000000 6 N 2.575861 5.338006 8.756419 3.149219 4.802190 7 N 6.021770 4.783941 6.616476 2.806757 1.362279 8 N 7.242194 5.020505 6.470802 4.819633 2.199063 9 N 9.388163 12.862915 15.851587 9.567667 11.047230 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743284 2.972530 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126606 6.419975 2.829400 5.063887 15 C 1.768499 4.155892 7.867704 3.051563 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672149 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040739 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194644 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182515 5.224101 6.603767 25 C 7.163254 5.423261 6.704750 4.054563 2.099989 26 C 4.729097 8.739259 12.489298 6.597841 7.739341 27 C 4.998041 8.070469 11.126624 4.928788 6.659650 28 C 6.106560 10.013481 13.596019 7.515097 8.744678 29 C 6.318789 9.433646 12.350863 6.095789 7.801761 30 C 6.798241 10.333820 13.540945 7.306323 8.779791 31 C 8.226542 11.725278 14.803641 8.529975 10.010773 32 H 2.780860 2.353676 6.086636 3.314587 4.138790 33 H 3.351895 3.896307 7.469962 2.606864 2.077617 34 H 3.478413 2.310725 6.369325 3.366453 2.063602 35 H 4.396071 4.981465 6.980441 2.540937 5.224346 36 H 4.792161 3.946025 5.489964 3.113945 5.218880 37 H 3.806427 4.633743 7.103604 3.859608 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859021 5.251833 41 H 8.399979 5.207719 2.603164 4.774822 5.498989 42 H 5.943780 3.474261 6.167610 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242423 6.757202 44 H 8.098450 6.428129 7.214909 4.653271 3.141503 45 H 4.459626 8.715996 12.724780 7.100423 7.999746 46 H 4.926663 7.452101 10.206554 3.994598 5.999538 47 H 6.805867 10.871033 14.588054 8.555684 9.653786 48 H 7.141062 9.908683 12.471238 6.240745 8.094103 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633631 10.642124 12.615631 0.000000 10 C 3.241515 3.009683 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411321 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050987 5.430213 7.080513 10.145190 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533396 3.768997 4.793830 12.268259 2.560017 18 C 1.384441 6.012516 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302368 14.259847 3.879736 20 C 6.870975 4.801307 5.348182 13.630008 3.857804 21 C 6.051688 2.209456 1.326262 12.223764 3.629637 22 C 2.320325 6.532468 7.996595 7.796693 4.857184 23 C 7.427015 5.450258 5.564815 14.544831 4.347098 24 C 2.462241 6.700530 8.589661 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662792 4.163408 26 C 3.756076 7.885393 9.661440 4.843463 6.865996 27 C 2.839149 6.478328 8.550134 4.846444 5.619283 28 C 4.892882 8.727902 10.568930 3.518430 7.961462 29 C 4.227274 7.475766 9.559870 3.520947 6.910813 30 C 5.089623 8.551526 10.529243 2.596307 7.988910 31 C 6.487794 9.674377 11.654778 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937444 2.743818 4.173472 9.426982 2.165717 34 H 4.051311 3.318353 3.932518 11.096052 2.198731 35 H 2.827600 5.330975 7.220699 9.365192 2.846585 36 H 4.087760 5.565717 7.049371 11.111074 2.785710 37 H 3.283495 6.432211 8.038001 10.195572 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600917 6.122091 5.853168 15.093025 4.741138 41 H 7.618098 5.378659 5.937734 14.050918 4.728058 42 H 6.403150 3.239100 2.152896 12.836431 4.033929 43 H 3.363211 7.399809 8.747854 7.766865 5.879749 44 H 7.109317 2.106054 2.153128 11.815291 5.000955 45 H 4.119027 8.312149 9.931765 5.643786 7.164706 46 H 2.457038 5.730389 7.888686 5.664870 4.831847 47 H 5.859345 9.680027 11.443546 3.498817 8.942900 48 H 4.855042 7.596760 9.742344 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853120 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569069 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717977 8.379654 6.637368 4.749028 27 C 5.235702 5.800047 7.084969 5.411806 4.131518 28 C 7.387082 7.837567 9.481633 7.716440 5.997691 29 C 6.600336 7.063835 8.354736 6.686948 5.520033 30 C 7.569651 7.996588 9.478826 7.745892 6.328445 31 C 8.946677 9.316517 10.778633 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772360 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166473 5.106206 3.433351 5.650706 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514317 7.241446 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024064 45 H 6.384084 6.907989 8.652046 6.940963 4.881737 46 H 4.579953 5.191931 6.236099 4.654915 3.720347 47 H 8.327713 8.744629 10.467189 8.689950 6.895535 48 H 7.060016 7.484267 8.597886 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352056 6.840914 4.573875 5.043307 22 C 6.693527 7.347579 1.374771 8.044524 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956725 4.416602 7.272376 5.641808 5.158815 26 C 9.162226 9.209601 2.517896 10.531439 10.576825 27 C 8.138294 7.622350 2.489575 9.448134 8.999692 28 C 10.356833 10.203583 3.790191 11.719909 11.585260 29 C 9.459654 8.791318 3.771811 10.753239 10.159592 30 C 10.498892 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719866 13.162129 12.614282 32 H 2.750438 3.860001 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585684 3.871389 4.122718 5.609731 5.026199 36 H 3.396504 3.027140 5.370722 4.181596 3.873807 37 H 4.567154 4.653688 4.315410 5.530938 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830876 7.113647 4.420542 5.399416 43 H 7.614368 8.389059 2.218597 8.953258 9.637651 44 H 5.848151 4.977509 7.979140 6.432625 5.630220 45 H 9.289903 9.603797 2.749820 10.659575 10.943631 46 H 7.373687 6.661017 2.676362 8.640309 8.028278 47 H 11.289510 11.234501 4.665269 12.660542 12.614378 48 H 9.794308 8.868637 4.638838 11.035000 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808637 2.546142 9.845983 0.000000 25 C 2.096542 7.723279 5.706257 7.934614 0.000000 26 C 8.868930 3.039611 11.152166 1.406588 9.066602 27 C 7.936417 3.785970 9.804170 1.406209 7.702171 28 C 9.889260 4.425659 12.257750 2.431607 9.869683 29 C 9.059461 4.970882 11.040478 2.431449 8.628027 30 C 9.982949 5.237013 12.215371 2.813405 9.676548 31 C 11.200046 6.645679 13.488120 4.245679 10.739949 32 H 4.987356 4.229479 4.849481 5.704778 6.083196 33 H 3.211531 3.872675 6.152169 4.639158 3.882418 34 H 2.657685 4.647860 5.123996 6.047190 4.151559 35 H 6.444108 4.884759 5.766842 4.929722 6.572525 36 H 6.206067 5.795438 4.357343 6.425138 6.646285 37 H 7.052039 4.632483 5.965932 5.385462 7.644048 38 H 3.708980 5.719579 5.165676 5.633065 3.180315 39 H 4.731570 7.338948 3.378339 7.478494 4.354884 40 H 5.081563 8.537162 2.164755 10.008284 6.384891 41 H 5.827953 9.486181 2.145993 9.897099 5.629580 42 H 1.080824 6.995114 5.199194 8.199059 3.155422 43 H 7.676020 1.079824 9.863067 2.953293 8.538008 44 H 3.141001 8.543573 6.308619 8.499107 1.081058 45 H 9.047006 2.742928 11.397145 2.166785 9.472309 46 H 7.318682 4.048891 8.898927 2.148982 6.977341 47 H 10.750887 5.085911 13.248465 3.414307 10.791229 48 H 9.363678 5.911744 11.191076 3.414182 8.700729 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737471 4.919906 6.828985 6.155794 7.016897 34 H 7.088884 6.485709 8.300293 7.790058 8.618195 35 H 6.265264 4.727610 7.209802 5.916496 7.067703 36 H 7.719046 6.400119 8.782345 7.643948 8.757381 37 H 6.542012 5.591777 7.647018 6.848312 7.788457 38 H 6.968479 5.261084 7.813474 6.331176 7.543010 39 H 8.871367 7.075459 9.757756 8.151954 9.444714 40 H 11.180756 10.266055 12.418311 11.598639 12.618270 41 H 11.281332 9.550887 12.218188 10.634127 11.930881 42 H 9.191312 8.490152 10.293126 9.670336 10.518889 43 H 2.930775 4.329795 4.270005 5.333140 5.316472 44 H 9.628226 8.115839 10.317757 8.917045 9.997326 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268787 0.000000 34 H 9.977622 2.631077 1.779306 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774249 38 H 8.706556 4.050764 2.605250 3.473452 3.495095 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505863 6.160836 4.659637 6.480029 41 H 13.078830 5.804859 6.626886 6.134029 5.586653 42 H 11.782958 4.949543 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723454 5.438739 5.937393 44 H 10.961306 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949256 7.117139 6.727735 46 H 4.607560 5.584862 4.428591 5.976723 3.873369 47 H 2.679847 8.980371 7.719601 9.141917 8.228040 48 H 2.681615 8.062941 6.639344 8.306963 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832114 0.000000 39 H 3.170385 4.718242 2.451173 0.000000 40 H 4.986712 6.178164 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711030 43 H 6.827230 5.587352 6.720140 8.402110 9.377416 44 H 7.336353 8.394760 3.707971 4.753274 7.210396 45 H 8.027504 6.749920 7.501771 9.376936 11.219758 46 H 5.571649 4.982004 4.346216 6.057600 9.511338 47 H 9.767178 8.559478 8.845153 10.815276 13.320752 48 H 7.890377 7.263312 6.407467 8.122898 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532542 7.670420 0.000000 44 H 5.916976 4.170808 9.359742 0.000000 45 H 11.718431 9.246690 2.269492 10.116242 0.000000 46 H 8.533412 7.937005 4.799434 7.367472 4.300682 47 H 13.268791 11.107461 4.719934 11.245535 2.456075 48 H 10.577490 10.065084 6.354230 8.869328 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062749293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000001111 -0.000000890 2 9 0.000000145 -0.000001113 -0.000000264 3 9 -0.000000019 -0.000000007 -0.000000112 4 8 -0.000000100 0.000000440 0.000000162 5 7 -0.000000213 -0.000000436 0.000001216 6 7 -0.000000053 -0.000000079 -0.000000384 7 7 -0.000000195 0.000000053 0.000001174 8 7 -0.000000267 -0.000000702 0.000001973 9 7 -0.000000232 0.000001493 0.000000091 10 6 -0.000000000 -0.000000154 0.000000107 11 6 0.000000173 -0.000000176 -0.000000583 12 6 0.000000025 -0.000000647 0.000000429 13 6 0.000000030 -0.000000028 -0.000000136 14 6 0.000000201 0.000000329 -0.000001095 15 6 0.000000218 -0.000000308 -0.000000688 16 6 0.000000079 -0.000000594 -0.000000063 17 6 -0.000000079 0.000000500 0.000000099 18 6 0.000000150 -0.000000167 -0.000000624 19 6 0.000000061 -0.000000572 -0.000000199 20 6 -0.000000122 0.000000497 0.000000082 21 6 -0.000000257 -0.000000808 0.000001334 22 6 0.000000274 -0.000000896 -0.000000638 23 6 0.000000121 -0.000000000 -0.000000074 24 6 0.000000124 0.000000130 -0.000000410 25 6 -0.000000427 -0.000000101 0.000002051 26 6 0.000000143 -0.000000093 -0.000000515 27 6 -0.000000042 0.000000732 -0.000000269 28 6 -0.000000024 0.000000245 -0.000000383 29 6 -0.000000050 0.000001054 -0.000000023 30 6 -0.000000070 0.000000863 -0.000000208 31 6 -0.000000116 0.000001221 -0.000000046 32 1 0.000000270 -0.000000596 -0.000000799 33 1 -0.000000028 -0.000000527 0.000000528 34 1 0.000000026 -0.000001031 0.000000329 35 1 0.000000078 0.000000754 -0.000000903 36 1 0.000000166 0.000000452 -0.000001099 37 1 0.000000259 0.000000244 -0.000001533 38 1 -0.000000189 0.000000588 0.000000648 39 1 -0.000000118 0.000000896 0.000000208 40 1 0.000000183 -0.000000986 -0.000000293 41 1 -0.000000138 0.000000932 0.000000160 42 1 -0.000000096 -0.000001314 0.000001264 43 1 0.000000340 -0.000001173 -0.000000739 44 1 -0.000000468 0.000000255 0.000002250 45 1 0.000000191 -0.000000570 -0.000000630 46 1 -0.000000063 0.000000902 -0.000000147 47 1 0.000000093 0.000000061 -0.000000418 48 1 -0.000000200 0.000001547 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000031 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.23D-11 DEPred=-1.28D-11 R= 9.62D-01 Trust test= 9.62D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.05753681D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 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0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.261716D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798323 2.573592 2 9 0 -3.572328 -1.095914 1.759668 3 9 0 -7.055161 -1.116405 -1.391833 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100865 2.061813 0.695103 6 7 0 1.546230 -1.029832 0.246295 7 7 0 -1.783325 2.763936 -0.428282 8 7 0 -3.431127 3.812775 0.715487 9 7 0 8.647344 1.037869 -1.643445 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895567 -1.586822 0.253539 12 6 0 -1.421191 0.808181 0.996142 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941474 15 6 0 0.474558 -1.415535 0.869725 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549152 -0.280406 -1.777047 18 6 0 2.658456 -1.001098 1.070192 19 6 0 -5.327562 -1.112583 0.206102 20 6 0 -4.888648 -0.493076 -2.102011 21 6 0 -3.084931 2.704282 1.356084 22 6 0 2.416299 -1.385628 2.367686 23 6 0 -5.756779 -0.905724 -1.099521 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368139 26 6 0 5.139247 -0.613987 1.258925 27 6 0 4.010815 -0.107311 -0.819321 28 6 0 6.345898 -0.201140 0.711879 29 6 0 5.213353 0.307408 -1.376616 30 6 0 6.392707 0.264627 -0.614118 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026100 1.019275 33 1 0 -0.359507 1.019333 1.139405 34 1 0 -1.841210 0.425653 1.925555 35 1 0 -0.158878 -2.148435 -1.712445 36 1 0 -1.805013 -2.721176 -1.371825 37 1 0 -0.415313 -3.518358 -0.614486 38 1 0 -1.052803 1.212441 -1.364467 39 1 0 -2.850141 0.033522 -2.542589 40 1 0 -6.007877 -1.435813 0.984254 41 1 0 -5.258279 -0.344623 -3.109980 42 1 0 -3.504671 2.338142 2.282334 43 1 0 3.104592 -1.445427 3.197563 44 1 0 -2.617169 4.566074 -1.130040 45 1 0 5.127239 -0.977063 2.280994 46 1 0 3.098149 -0.075211 -1.402119 47 1 0 7.255157 -0.238575 1.301760 48 1 0 5.246848 0.665944 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155356 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802187 7 N 6.021774 4.783942 6.616474 2.806757 1.362279 8 N 7.242197 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862916 15.851589 9.567669 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743287 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867706 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021438 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040742 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923441 23 C 7.528235 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645591 11.182517 5.224102 6.603764 25 C 7.163257 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739253 12.489297 6.597835 7.739317 27 C 4.998042 8.070475 11.126629 4.928798 6.659671 28 C 6.106560 10.013475 13.596017 7.515093 8.744658 29 C 6.318789 9.433652 12.350867 6.095798 7.801779 30 C 6.798241 10.333820 13.540947 7.306324 8.779789 31 C 8.226543 11.725278 14.803642 8.529977 10.010772 32 H 2.780858 2.353677 6.086638 3.314587 4.138791 33 H 3.351899 3.896308 7.469961 2.606864 2.077617 34 H 3.478416 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980445 2.540937 5.224346 36 H 4.792160 3.946026 5.489968 3.113943 5.218880 37 H 3.806425 4.633744 7.103607 3.859607 5.974480 38 H 5.276014 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774821 5.498987 42 H 5.943783 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242426 6.757205 44 H 8.098453 6.428130 7.214906 4.653272 3.141503 45 H 4.459626 8.715984 12.724777 7.100413 7.999707 46 H 4.926664 7.452114 10.206562 3.994618 5.999580 47 H 6.805867 10.871024 14.588051 8.555676 9.653754 48 H 7.141063 9.908692 12.471245 6.240759 8.094135 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585483 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874408 5.290695 5.302367 14.259848 3.879736 20 C 6.870976 4.801305 5.348179 13.630010 3.857804 21 C 6.051685 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532470 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544833 4.347098 24 C 2.462242 6.700527 8.589657 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662792 4.163409 26 C 3.756077 7.885369 9.661410 4.843463 6.865988 27 C 2.839148 6.478351 8.550158 4.846444 5.619291 28 C 4.892883 8.727881 10.568904 3.518430 7.961456 29 C 4.227274 7.475786 9.559892 3.520946 6.910820 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487794 9.674376 11.654776 1.164033 9.306510 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937441 2.743818 4.173472 9.426981 2.165717 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283498 6.432211 8.038001 10.195574 3.518495 38 H 3.791744 1.953776 4.091988 9.705728 1.947463 39 H 5.313820 3.614353 5.023480 11.576240 2.721008 40 H 7.600917 6.122091 5.853166 15.093026 4.741138 41 H 7.618100 5.378656 5.937730 14.050920 4.728058 42 H 6.403148 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399813 8.747857 7.766867 5.879751 44 H 7.109316 2.106054 2.153127 11.815290 5.000956 45 H 4.119030 8.312109 9.931716 5.643785 7.164694 46 H 2.457035 5.730437 7.888734 5.664870 4.831864 47 H 5.859346 9.679994 11.443505 3.498818 8.942890 48 H 4.855040 7.596796 9.742385 3.503369 7.229702 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569066 7.078229 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717959 8.379649 6.637380 4.749030 27 C 5.235701 5.800063 7.084976 5.411796 4.131518 28 C 7.387084 7.837551 9.481629 7.716450 5.997691 29 C 6.600335 7.063848 8.354742 6.686940 5.520033 30 C 7.569652 7.996586 9.478827 7.745893 6.328445 31 C 8.946677 9.316516 10.778634 9.055796 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166475 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347584 7.024065 45 H 6.384088 6.907958 8.652038 6.940985 4.881740 46 H 4.579950 5.191963 6.236112 4.654893 3.720346 47 H 8.327716 8.744606 10.467182 8.689965 6.895536 48 H 7.060014 7.484290 8.597895 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840911 4.573873 5.043304 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162221 9.209598 2.517896 10.531435 10.576823 27 C 8.138300 7.622356 2.489576 9.448139 8.999697 28 C 10.356829 10.203580 3.790191 11.719906 11.585259 29 C 9.459660 8.791324 3.771811 10.753244 10.159597 30 C 10.498892 10.024471 4.287608 11.829377 11.404249 31 C 11.845393 11.243218 5.719867 13.162130 12.614284 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871391 4.122720 5.609733 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113644 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977507 7.979138 6.432624 5.630217 45 H 9.289894 9.603791 2.749821 10.659569 10.943627 46 H 7.373698 6.661028 2.676362 8.640319 8.028287 47 H 11.289502 11.234496 4.665269 12.660536 12.614374 48 H 9.794317 8.868645 4.638838 11.035008 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706254 7.934610 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066574 27 C 7.936438 3.785972 9.804176 1.406209 7.702196 28 C 9.889237 4.425659 12.257748 2.431607 9.869658 29 C 9.059480 4.970883 11.040483 2.431449 8.628049 30 C 9.982946 5.237014 12.215373 2.813406 9.676546 31 C 11.200044 6.645679 13.488122 4.245679 10.739947 32 H 4.987357 4.229478 4.849483 5.704779 6.083197 33 H 3.211531 3.872675 6.152168 4.639154 3.882418 34 H 2.657685 4.647860 5.123995 6.047187 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572526 36 H 6.206067 5.795438 4.357346 6.425140 6.646284 37 H 7.052039 4.632484 5.965934 5.385466 7.644049 38 H 3.708980 5.719580 5.165676 5.633063 3.180315 39 H 4.731568 7.338949 3.378339 7.478495 4.354883 40 H 5.081561 8.537162 2.164755 10.008284 6.384890 41 H 5.827949 9.486182 2.145993 9.897101 5.629577 42 H 1.080824 6.995114 5.199192 8.199055 3.155421 43 H 7.676023 1.079824 9.863067 2.953294 8.538012 44 H 3.141000 8.543574 6.308617 8.499104 1.081058 45 H 9.046961 2.742926 11.397141 2.166785 9.472263 46 H 7.318725 4.048894 8.898936 2.148982 6.977391 47 H 10.750850 5.085910 13.248461 3.414307 10.791190 48 H 9.363713 5.911746 11.191084 3.414182 8.700771 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919924 6.828967 6.155808 7.016895 34 H 7.088867 6.485722 8.300278 7.790070 8.618193 35 H 6.265277 4.727599 7.209813 5.916486 7.067704 36 H 7.719057 6.400110 8.782354 7.643940 8.757383 37 H 6.542032 5.591762 7.647035 6.848300 7.788460 38 H 6.968465 5.261098 7.813462 6.331188 7.543009 39 H 8.871364 7.075465 9.757753 8.151960 9.444715 40 H 11.180752 10.266060 12.418307 11.598644 12.618271 41 H 11.281331 9.550892 12.218187 10.634133 11.930883 42 H 9.191286 8.490172 10.293103 9.670354 10.518886 43 H 2.930773 4.329798 4.270004 5.333143 5.316473 44 H 9.628198 8.115864 10.317731 8.917070 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317733 4.553258 4.597393 3.562721 40 H 13.977864 4.505865 6.160836 4.659637 6.480032 41 H 13.078832 5.804861 6.626886 6.134028 5.586657 42 H 11.782957 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723457 5.438741 5.937393 44 H 10.961305 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867138 5.949220 7.117109 6.727756 46 H 4.607560 5.584859 4.428630 5.976751 3.873343 47 H 2.679847 8.980373 7.719573 9.141894 8.228056 48 H 2.681615 8.062939 6.639370 8.306983 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718243 2.451172 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711028 43 H 6.827230 5.587351 6.720142 8.402112 9.377416 44 H 7.336353 8.394761 3.707972 4.753272 7.210395 45 H 8.027524 6.749954 7.501749 9.376931 11.219751 46 H 5.571629 4.981972 4.346248 6.057611 9.511348 47 H 9.767193 8.559503 8.845135 10.815272 13.320746 48 H 7.890362 7.263289 6.407490 8.122906 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718429 9.246645 2.269486 10.116194 0.000000 46 H 8.533420 7.937046 4.799438 7.367525 4.300682 47 H 13.268790 11.107425 4.719932 11.245494 2.456074 48 H 10.577498 10.065117 6.354233 8.869373 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061437144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000001085 -0.000000753 2 9 0.000000206 -0.000001119 -0.000000273 3 9 0.000000046 -0.000000003 -0.000000095 4 8 -0.000000087 0.000000562 0.000000219 5 7 -0.000000087 -0.000000586 0.000000986 6 7 0.000000269 0.000000110 -0.000000591 7 7 -0.000000339 0.000000013 0.000001533 8 7 -0.000000341 -0.000000558 0.000001884 9 7 -0.000000133 0.000001532 0.000000046 10 6 0.000000006 -0.000000000 -0.000000039 11 6 0.000000115 -0.000000207 -0.000000670 12 6 -0.000000069 -0.000000532 0.000000517 13 6 -0.000000007 -0.000000088 0.000000085 14 6 0.000000145 0.000000362 -0.000001055 15 6 0.000000076 -0.000000398 -0.000000538 16 6 0.000000099 -0.000000563 -0.000000224 17 6 -0.000000066 0.000000473 0.000000093 18 6 0.000000156 -0.000000307 -0.000000447 19 6 0.000000134 -0.000000572 -0.000000176 20 6 -0.000000042 0.000000519 0.000000056 21 6 -0.000000121 -0.000000942 0.000001466 22 6 0.000000215 -0.000000820 -0.000000800 23 6 -0.000000059 -0.000000035 -0.000000063 24 6 -0.000000005 0.000000111 -0.000000439 25 6 -0.000000345 -0.000000044 0.000001811 26 6 0.000000076 -0.000000129 -0.000000493 27 6 -0.000000035 0.000000718 -0.000000149 28 6 0.000000101 0.000000232 -0.000000346 29 6 -0.000000178 0.000001103 -0.000000130 30 6 -0.000000066 0.000000832 -0.000000132 31 6 -0.000000133 0.000001210 -0.000000031 32 1 0.000000193 -0.000000607 -0.000000786 33 1 -0.000000055 -0.000000565 0.000000516 34 1 0.000000068 -0.000001039 0.000000333 35 1 0.000000113 0.000000763 -0.000000936 36 1 0.000000162 0.000000457 -0.000001093 37 1 0.000000288 0.000000225 -0.000001518 38 1 -0.000000179 0.000000462 0.000000640 39 1 -0.000000156 0.000000887 0.000000200 40 1 0.000000163 -0.000000983 -0.000000303 41 1 -0.000000136 0.000000933 0.000000151 42 1 -0.000000112 -0.000001375 0.000001306 43 1 0.000000235 -0.000001168 -0.000000805 44 1 -0.000000477 0.000000279 0.000002238 45 1 0.000000203 -0.000000583 -0.000000678 46 1 -0.000000073 0.000000916 -0.000000151 47 1 0.000000071 0.000000052 -0.000000451 48 1 -0.000000181 0.000001557 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 2.73D-12 DEPred=-5.26D-12 R=-5.19D-01 Trust test=-5.19D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-9.05902552D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.848923D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798310 2.573599 2 9 0 -3.572328 -1.095909 1.759669 3 9 0 -7.055159 -1.116415 -1.391833 4 8 0 -0.881663 0.251767 -1.296563 5 7 0 -2.100867 2.061816 0.695097 6 7 0 1.546231 -1.029831 0.246298 7 7 0 -1.783326 2.763936 -0.428290 8 7 0 -3.431129 3.812777 0.715475 9 7 0 8.647344 1.037870 -1.643445 10 6 0 -1.568006 -0.225718 -0.156628 11 6 0 -0.895567 -1.586820 0.253544 12 6 0 -1.421193 0.808185 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554459 -0.941466 15 6 0 0.474558 -1.415530 0.869730 16 6 0 -3.985490 -0.887743 0.477580 17 6 0 -3.549151 -0.280412 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327561 -1.112585 0.206103 20 6 0 -4.888646 -0.493086 -2.102012 21 6 0 -3.084933 2.704286 1.356076 22 6 0 2.416299 -1.385619 2.367690 23 6 0 -5.756777 -0.905731 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799154 -0.368150 26 6 0 5.139255 -0.614026 1.258913 27 6 0 4.010808 -0.107275 -0.819307 28 6 0 6.345905 -0.201179 0.711866 29 6 0 5.213346 0.307444 -1.376603 30 6 0 6.392706 0.264627 -0.614117 31 6 0 7.636227 0.691118 -1.182599 32 1 0 -1.540982 -2.026095 1.019281 33 1 0 -0.359509 1.019338 1.139403 34 1 0 -1.841212 0.425659 1.925554 35 1 0 -0.158877 -2.148439 -1.712438 36 1 0 -1.805012 -2.721180 -1.371816 37 1 0 -0.415312 -3.518358 -0.614475 38 1 0 -1.052803 1.212439 -1.364470 39 1 0 -2.850140 0.033514 -2.542591 40 1 0 -6.007876 -1.435813 0.984256 41 1 0 -5.258276 -0.344636 -3.109982 42 1 0 -3.504673 2.338148 2.282326 43 1 0 3.104592 -1.445411 3.197568 44 1 0 -2.617171 4.566071 -1.130054 45 1 0 5.127253 -0.977135 2.280970 46 1 0 3.098137 -0.075147 -1.402095 47 1 0 7.255171 -0.238644 1.301736 48 1 0 5.246835 0.666009 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155354 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149220 4.802189 7 N 6.021772 4.783941 6.616476 2.806757 1.362279 8 N 7.242195 5.020505 6.470801 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567667 11.047229 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743285 2.972530 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948433 14 C 3.922590 4.126606 6.419976 2.829400 5.063887 15 C 1.768499 4.155892 7.867704 3.051564 4.330732 16 C 5.261368 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269532 10.021437 4.438879 5.672149 19 C 6.561746 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040740 3.852522 6.157228 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194645 5.923441 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182516 5.224101 6.603766 25 C 7.163255 5.423261 6.704749 4.054562 2.099989 26 C 4.729097 8.739259 12.489298 6.597841 7.739339 27 C 4.998041 8.070469 11.126624 4.928789 6.659650 28 C 6.106560 10.013480 13.596019 7.515097 8.744677 29 C 6.318789 9.433646 12.350863 6.095789 7.801760 30 C 6.798241 10.333820 13.540945 7.306323 8.779790 31 C 8.226542 11.725277 14.803641 8.529975 10.010772 32 H 2.780860 2.353676 6.086636 3.314587 4.138790 33 H 3.351896 3.896307 7.469962 2.606864 2.077617 34 H 3.478414 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980442 2.540937 5.224346 36 H 4.792160 3.946025 5.489965 3.113944 5.218880 37 H 3.806426 4.633743 7.103604 3.859608 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859021 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943781 3.474261 6.167609 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242424 6.757203 44 H 8.098451 6.428129 7.214909 4.653271 3.141503 45 H 4.459626 8.715995 12.724780 7.100423 7.999745 46 H 4.926663 7.452101 10.206555 3.994599 5.999538 47 H 6.805867 10.871032 14.588054 8.555684 9.653785 48 H 7.141062 9.908683 12.471239 6.240746 8.094103 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009683 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474146 4.460143 11.857893 1.542538 14 C 3.050988 5.430212 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953579 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012516 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302368 14.259847 3.879736 20 C 6.870975 4.801307 5.348181 13.630008 3.857804 21 C 6.051687 2.209456 1.326262 12.223763 3.629637 22 C 2.320325 6.532469 7.996596 7.796693 4.857184 23 C 7.427015 5.450258 5.564815 14.544832 4.347098 24 C 2.462241 6.700529 8.589661 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662791 4.163408 26 C 3.756076 7.885392 9.661438 4.843463 6.865995 27 C 2.839149 6.478328 8.550134 4.846444 5.619283 28 C 4.892882 8.727901 10.568929 3.518430 7.961462 29 C 4.227274 7.475765 9.559869 3.520947 6.910813 30 C 5.089623 8.551525 10.529242 2.596307 7.988910 31 C 6.487794 9.674376 11.654777 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937443 2.743818 4.173472 9.426981 2.165717 34 H 4.051311 3.318353 3.932518 11.096051 2.198731 35 H 2.827600 5.330975 7.220698 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283495 6.432211 8.038001 10.195573 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618098 5.378659 5.937733 14.050918 4.728058 42 H 6.403150 3.239100 2.152896 12.836429 4.033929 43 H 3.363211 7.399810 8.747855 7.766865 5.879750 44 H 7.109317 2.106054 2.153128 11.815290 5.000955 45 H 4.119027 8.312148 9.931764 5.643786 7.164706 46 H 2.457038 5.730390 7.888686 5.664870 4.831848 47 H 5.859345 9.680026 11.443545 3.498818 8.942899 48 H 4.855041 7.596759 9.742343 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569068 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717976 8.379654 6.637368 4.749028 27 C 5.235702 5.800047 7.084969 5.411806 4.131518 28 C 7.387082 7.837566 9.481633 7.716440 5.997691 29 C 6.600336 7.063834 8.354736 6.686949 5.520033 30 C 7.569651 7.996587 9.478826 7.745892 6.328445 31 C 8.946677 9.316516 10.778633 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166473 5.106206 3.433351 5.650706 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024064 45 H 6.384084 6.907988 8.652046 6.940964 4.881737 46 H 4.579953 5.191931 6.236100 4.654915 3.720347 47 H 8.327714 8.744628 10.467189 8.689950 6.895535 48 H 7.060016 7.484267 8.597886 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352056 6.840914 4.573874 5.043306 22 C 6.693527 7.347579 1.374770 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217416 25 C 4.956725 4.416602 7.272376 5.641807 5.158814 26 C 9.162225 9.209601 2.517896 10.531438 10.576826 27 C 8.138294 7.622350 2.489575 9.448134 8.999692 28 C 10.356833 10.203583 3.790191 11.719909 11.585260 29 C 9.459654 8.791319 3.771811 10.753239 10.159592 30 C 10.498891 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719866 13.162129 12.614282 32 H 2.750438 3.860001 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609731 5.026199 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567154 4.653689 4.315410 5.530938 5.601407 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830875 7.113647 4.420541 5.399415 43 H 7.614368 8.389059 2.218597 8.953258 9.637651 44 H 5.848151 4.977508 7.979140 6.432625 5.630219 45 H 9.289903 9.603797 2.749820 10.659575 10.943631 46 H 7.373687 6.661018 2.676362 8.640310 8.028279 47 H 11.289509 11.234501 4.665268 12.660542 12.614378 48 H 9.794308 8.868637 4.638838 11.035000 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706256 7.934613 0.000000 26 C 8.868929 3.039611 11.152166 1.406588 9.066601 27 C 7.936416 3.785970 9.804171 1.406209 7.702171 28 C 9.889259 4.425659 12.257750 2.431607 9.869682 29 C 9.059460 4.970882 11.040479 2.431449 8.628026 30 C 9.982948 5.237013 12.215371 2.813405 9.676547 31 C 11.200044 6.645679 13.488121 4.245679 10.739948 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872675 6.152168 4.639157 3.882418 34 H 2.657685 4.647860 5.123996 6.047189 4.151559 35 H 6.444108 4.884759 5.766843 4.929722 6.572525 36 H 6.206067 5.795437 4.357344 6.425138 6.646284 37 H 7.052039 4.632483 5.965932 5.385462 7.644048 38 H 3.708980 5.719580 5.165676 5.633065 3.180315 39 H 4.731570 7.338949 3.378339 7.478494 4.354884 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827952 9.486181 2.145993 9.897100 5.629580 42 H 1.080824 6.995115 5.199193 8.199059 3.155421 43 H 7.676021 1.079824 9.863067 2.953293 8.538010 44 H 3.141001 8.543573 6.308619 8.499107 1.081058 45 H 9.047004 2.742927 11.397145 2.166785 9.472308 46 H 7.318682 4.048891 8.898928 2.148982 6.977341 47 H 10.750885 5.085911 13.248465 3.414307 10.791228 48 H 9.363677 5.911744 11.191077 3.414182 8.700728 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737470 4.919905 6.828984 6.155793 7.016896 34 H 7.088883 6.485708 8.300292 7.790058 8.618194 35 H 6.265265 4.727610 7.209803 5.916496 7.067703 36 H 7.719046 6.400119 8.782345 7.643948 8.757382 37 H 6.542013 5.591777 7.647020 6.848313 7.788458 38 H 6.968479 5.261084 7.813474 6.331176 7.543009 39 H 8.871367 7.075460 9.757756 8.151955 9.444714 40 H 11.180756 10.266055 12.418311 11.598639 12.618270 41 H 11.281332 9.550887 12.218188 10.634128 11.930882 42 H 9.191311 8.490152 10.293125 9.670335 10.518888 43 H 2.930775 4.329795 4.270005 5.333140 5.316472 44 H 9.628225 8.115839 10.317755 8.917045 9.997325 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774249 38 H 8.706555 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977863 4.505863 6.160836 4.659637 6.480030 41 H 13.078831 5.804859 6.626886 6.134029 5.586654 42 H 11.782957 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723455 5.438740 5.937393 44 H 10.961305 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949255 7.117137 6.727736 46 H 4.607560 5.584862 4.428591 5.976723 3.873369 47 H 2.679847 8.980371 7.719599 9.141915 8.228041 48 H 2.681615 8.062941 6.639343 8.306962 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986713 6.178164 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711029 43 H 6.827230 5.587352 6.720141 8.402111 9.377415 44 H 7.336353 8.394760 3.707971 4.753273 7.210396 45 H 8.027505 6.749921 7.501770 9.376937 11.219757 46 H 5.571649 4.982004 4.346216 6.057601 9.511338 47 H 9.767179 8.559479 8.845153 10.815277 13.320752 48 H 7.890377 7.263312 6.407467 8.122898 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916975 4.170808 9.359744 0.000000 45 H 11.718431 9.246688 2.269492 10.116241 0.000000 46 H 8.533413 7.937005 4.799434 7.367473 4.300682 47 H 13.268792 11.107459 4.719934 11.245533 2.456075 48 H 10.577491 10.065084 6.354230 8.869327 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062645171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3146 1671. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1493. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2776 1518. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000211 -0.000001124 -0.000000852 2 9 0.000000159 -0.000001120 -0.000000252 3 9 0.000000008 -0.000000002 -0.000000105 4 8 -0.000000113 0.000000446 0.000000183 5 7 -0.000000200 -0.000000471 0.000001185 6 7 -0.000000051 -0.000000053 -0.000000381 7 7 -0.000000209 0.000000063 0.000001214 8 7 -0.000000242 -0.000000704 0.000001937 9 7 -0.000000283 0.000001478 0.000000114 10 6 0.000000030 -0.000000137 0.000000077 11 6 0.000000177 -0.000000175 -0.000000565 12 6 0.000000034 -0.000000639 0.000000448 13 6 0.000000030 -0.000000034 -0.000000095 14 6 0.000000196 0.000000340 -0.000001080 15 6 0.000000254 -0.000000305 -0.000000722 16 6 0.000000076 -0.000000585 -0.000000103 17 6 -0.000000094 0.000000493 0.000000087 18 6 0.000000121 -0.000000188 -0.000000672 19 6 0.000000070 -0.000000571 -0.000000204 20 6 -0.000000102 0.000000501 0.000000085 21 6 -0.000000267 -0.000000805 0.000001381 22 6 0.000000261 -0.000000878 -0.000000651 23 6 0.000000078 -0.000000007 -0.000000079 24 6 0.000000093 0.000000126 -0.000000410 25 6 -0.000000443 -0.000000070 0.000002025 26 6 0.000000101 -0.000000103 -0.000000511 27 6 -0.000000070 0.000000715 -0.000000224 28 6 -0.000000005 0.000000203 -0.000000259 29 6 -0.000000189 0.000001064 -0.000000113 30 6 -0.000000134 0.000000829 -0.000000153 31 6 0.000000146 0.000001310 -0.000000165 32 1 0.000000258 -0.000000594 -0.000000805 33 1 -0.000000045 -0.000000535 0.000000524 34 1 0.000000035 -0.000001030 0.000000323 35 1 0.000000084 0.000000753 -0.000000910 36 1 0.000000164 0.000000453 -0.000001098 37 1 0.000000263 0.000000244 -0.000001533 38 1 -0.000000193 0.000000567 0.000000651 39 1 -0.000000121 0.000000897 0.000000206 40 1 0.000000179 -0.000000986 -0.000000294 41 1 -0.000000135 0.000000933 0.000000162 42 1 -0.000000092 -0.000001330 0.000001266 43 1 0.000000340 -0.000001177 -0.000000719 44 1 -0.000000463 0.000000255 0.000002246 45 1 0.000000196 -0.000000558 -0.000000633 46 1 -0.000000053 0.000000892 -0.000000151 47 1 0.000000115 0.000000078 -0.000000418 48 1 -0.000000175 0.000001545 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000037 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 3.37D-11 DEPred=-4.85D-12 R=-6.94D+00 Trust test=-6.94D+00 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.90846222D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 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-0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13324 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.252449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798330 2.573588 2 9 0 -3.572328 -1.095918 1.759666 3 9 0 -7.055162 -1.116399 -1.391833 4 8 0 -0.881665 0.251771 -1.296563 5 7 0 -2.100864 2.061812 0.695107 6 7 0 1.546230 -1.029833 0.246293 7 7 0 -1.783324 2.763937 -0.428277 8 7 0 -3.431125 3.812774 0.715495 9 7 0 8.647345 1.037868 -1.643445 10 6 0 -1.568007 -0.225719 -0.156629 11 6 0 -0.895568 -1.586824 0.253536 12 6 0 -1.421191 0.808179 0.996144 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814545 -2.554456 -0.941480 15 6 0 0.474558 -1.415537 0.869722 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549153 -0.280401 -1.777047 18 6 0 2.658455 -1.001100 1.070190 19 6 0 -5.327562 -1.112583 0.206101 20 6 0 -4.888649 -0.493070 -2.102010 21 6 0 -3.084929 2.704280 1.356089 22 6 0 2.416298 -1.385634 2.367683 23 6 0 -5.756780 -0.905720 -1.099521 24 6 0 3.951663 -0.572755 0.506306 25 6 0 -2.611855 3.799156 -0.368131 26 6 0 5.139242 -0.613963 1.258933 27 6 0 4.010819 -0.107335 -0.819329 28 6 0 6.345893 -0.201116 0.711887 29 6 0 5.213358 0.307384 -1.376624 30 6 0 6.392707 0.264627 -0.614118 31 6 0 7.636228 0.691118 -1.182599 32 1 0 -1.540982 -2.026102 1.019271 33 1 0 -0.359507 1.019330 1.139407 34 1 0 -1.841210 0.425649 1.925556 35 1 0 -0.158878 -2.148433 -1.712450 36 1 0 -1.805014 -2.721173 -1.371830 37 1 0 -0.415314 -3.518358 -0.614493 38 1 0 -1.052802 1.212443 -1.364465 39 1 0 -2.850142 0.033528 -2.542588 40 1 0 -6.007877 -1.435814 0.984253 41 1 0 -5.258280 -0.344614 -3.109979 42 1 0 -3.504670 2.338138 2.282339 43 1 0 3.104592 -1.445438 3.197560 44 1 0 -2.617167 4.566076 -1.130031 45 1 0 5.127231 -0.977018 2.281010 46 1 0 3.098157 -0.075252 -1.402134 47 1 0 7.255149 -0.238532 1.301775 48 1 0 5.246856 0.665902 -2.399696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155356 3.642767 6.245111 2.954563 0.000000 6 N 2.575860 5.338005 8.756421 3.149220 4.802186 7 N 6.021774 4.783943 6.616474 2.806757 1.362279 8 N 7.242198 5.020507 6.470797 4.819633 2.199063 9 N 9.388164 12.862916 15.851590 9.567670 11.047229 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392898 2.404876 3.867850 12 C 3.743288 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419979 2.829399 5.063888 15 C 1.768499 4.155892 7.867706 3.051565 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506996 17 C 6.304470 3.629593 3.624828 2.762167 3.700682 18 C 2.554217 6.269532 10.021438 4.438880 5.672145 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154450 4.703513 21 C 6.040743 3.852523 6.157224 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923440 23 C 7.528235 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645590 11.182517 5.224102 6.603762 25 C 7.163258 5.423263 6.704746 4.054563 2.099989 26 C 4.729097 8.739249 12.489296 6.597831 7.739303 27 C 4.998043 8.070479 11.126631 4.928804 6.659683 28 C 6.106560 10.013472 13.596016 7.515089 8.744645 29 C 6.318790 9.433655 12.350869 6.095802 7.801790 30 C 6.798242 10.333820 13.540947 7.306324 8.779788 31 C 8.226544 11.725278 14.803643 8.529978 10.010772 32 H 2.780858 2.353677 6.086639 3.314587 4.138791 33 H 3.351900 3.896308 7.469961 2.606865 2.077617 34 H 3.478417 2.310726 6.369323 3.366453 2.063602 35 H 4.396069 4.981467 6.980446 2.540937 5.224346 36 H 4.792159 3.946026 5.489969 3.113942 5.218880 37 H 3.806424 4.633744 7.103608 3.859607 5.974481 38 H 5.276014 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893331 40 H 6.955272 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498986 42 H 5.943784 3.474263 6.167605 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242427 6.757206 44 H 8.098454 6.428131 7.214906 4.653272 3.141503 45 H 4.459626 8.715977 12.724775 7.100407 7.999683 46 H 4.926664 7.452121 10.206566 3.994630 5.999606 47 H 6.805867 10.871018 14.588049 8.555670 9.653735 48 H 7.141063 9.908698 12.471248 6.240767 8.094156 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241514 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542539 14 C 3.050990 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953581 2.585484 17 C 5.533397 3.768996 4.793827 12.268262 2.560017 18 C 1.384441 6.012512 7.770597 6.883895 4.468700 19 C 6.874408 5.290696 5.302367 14.259849 3.879737 20 C 6.870977 4.801304 5.348178 13.630011 3.857804 21 C 6.051684 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532469 7.996595 7.796695 4.857184 23 C 7.427016 5.450256 5.564812 14.544834 4.347098 24 C 2.462242 6.700525 8.589655 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662791 4.163409 26 C 3.756078 7.885354 9.661393 4.843463 6.865984 27 C 2.839146 6.478365 8.550173 4.846445 5.619296 28 C 4.892883 8.727868 10.568888 3.518430 7.961453 29 C 4.227273 7.475799 9.559906 3.520947 6.910824 30 C 5.089623 8.551524 10.529239 2.596307 7.988910 31 C 6.487795 9.674376 11.654776 1.164033 9.306511 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937440 2.743818 4.173471 9.426982 2.165717 34 H 4.051308 3.318353 3.932517 11.096052 2.198730 35 H 2.827602 5.330975 7.220699 9.365193 2.846585 36 H 4.087762 5.565716 7.049371 11.111074 2.785709 37 H 3.283499 6.432211 8.038001 10.195574 3.518495 38 H 3.791743 1.953776 4.091988 9.705728 1.947464 39 H 5.313821 3.614352 5.023479 11.576241 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618101 5.378656 5.937728 14.050921 4.728058 42 H 6.403147 3.239101 2.152896 12.836430 4.033930 43 H 3.363211 7.399814 8.747858 7.766868 5.879751 44 H 7.109314 2.106054 2.153127 11.815290 5.000956 45 H 4.119032 8.312084 9.931686 5.643786 7.164687 46 H 2.457033 5.730466 7.888765 5.664870 4.831874 47 H 5.859347 9.679973 11.443481 3.498818 8.942884 48 H 4.855039 7.596819 9.742410 3.503370 7.229708 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661122 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945568 4.303657 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847800 20 C 4.763360 4.828569 2.447246 4.711101 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091763 5.111417 2.804633 5.212388 6.554952 24 C 4.958616 5.569064 7.078229 5.360966 3.596195 25 C 5.686905 3.496408 4.291720 6.627777 6.184759 26 C 6.194853 6.717948 8.379646 6.637387 4.749030 27 C 5.235700 5.800072 7.084979 5.411789 4.131517 28 C 7.387085 7.837542 9.481626 7.716456 5.997692 29 C 6.600335 7.063856 8.354745 6.686934 5.520032 30 C 7.569652 7.996586 9.478827 7.745894 6.328445 31 C 8.946678 9.316516 10.778634 9.055797 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894176 2.133264 3.661266 4.979687 40 H 5.166475 5.106206 3.433351 5.650709 6.483478 41 H 5.647086 5.736936 3.432412 5.415956 7.060477 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384091 6.907940 8.652032 6.940997 4.881741 46 H 4.579948 5.191983 6.236120 4.654878 3.720345 47 H 8.327717 8.744592 10.467178 8.689974 6.895537 48 H 7.060012 7.484304 8.597901 7.016956 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352053 6.840910 4.573873 5.043303 22 C 6.693526 7.347580 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217418 25 C 4.956726 4.416600 7.272372 5.641807 5.158811 26 C 9.162217 9.209596 2.517896 10.531432 10.576822 27 C 8.138303 7.622359 2.489576 9.448142 8.999700 28 C 10.356826 10.203578 3.790191 11.719903 11.585257 29 C 9.459663 8.791327 3.771811 10.753247 10.159599 30 C 10.498892 10.024472 4.287609 11.829377 11.404250 31 C 11.845394 11.243219 5.719867 13.162131 12.614285 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150025 4.513186 3.632496 5.486136 5.771245 34 H 2.901652 4.138217 4.797317 4.180590 5.133441 35 H 4.585687 3.871392 4.122720 5.609734 5.026203 36 H 3.396506 3.027142 5.370724 4.181600 3.873811 37 H 4.567155 4.653691 4.315415 5.530941 5.601410 38 H 4.050256 2.937784 4.959914 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727555 4.830873 7.113643 4.420539 5.399412 43 H 7.614368 8.389061 2.218598 8.953258 9.637653 44 H 5.848152 4.977507 7.979137 6.432625 5.630217 45 H 9.289889 9.603788 2.749821 10.659564 10.943625 46 H 7.373705 6.661034 2.676362 8.640325 8.028292 47 H 11.289498 11.234493 4.665269 12.660532 12.614372 48 H 9.794322 8.868650 4.638838 11.035012 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118681 8.891064 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706254 7.934608 0.000000 26 C 8.868888 3.039609 11.152162 1.406588 9.066557 27 C 7.936452 3.785973 9.804178 1.406209 7.702211 28 C 9.889223 4.425659 12.257746 2.431607 9.869643 29 C 9.059492 4.970884 11.040486 2.431450 8.628063 30 C 9.982946 5.237014 12.215373 2.813406 9.676545 31 C 11.200044 6.645680 13.488123 4.245680 10.739947 32 H 4.987358 4.229477 4.849483 5.704778 6.083197 33 H 3.211531 3.872675 6.152168 4.639153 3.882418 34 H 2.657685 4.647860 5.123994 6.047186 4.151559 35 H 6.444108 4.884759 5.766847 4.929725 6.572526 36 H 6.206067 5.795438 4.357347 6.425140 6.646284 37 H 7.052039 4.632485 5.965935 5.385467 7.644049 38 H 3.708980 5.719580 5.165676 5.633062 3.180315 39 H 4.731567 7.338950 3.378339 7.478495 4.354881 40 H 5.081561 8.537162 2.164755 10.008284 6.384890 41 H 5.827948 9.486183 2.145993 9.897102 5.629576 42 H 1.080824 6.995114 5.199190 8.199054 3.155421 43 H 7.676024 1.079824 9.863068 2.953294 8.538013 44 H 3.141000 8.543573 6.308617 8.499101 1.081058 45 H 9.046933 2.742924 11.397138 2.166786 9.472234 46 H 7.318753 4.048895 8.898941 2.148982 6.977423 47 H 10.750828 5.085910 13.248458 3.414307 10.791166 48 H 9.363736 5.911747 11.191087 3.414182 8.700797 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737436 4.919936 6.828957 6.155818 7.016895 34 H 7.088857 6.485731 8.300270 7.790077 8.618193 35 H 6.265285 4.727591 7.209819 5.916480 7.067705 36 H 7.719064 6.400104 8.782360 7.643934 8.757383 37 H 6.542043 5.591752 7.647045 6.848291 7.788461 38 H 6.968457 5.261107 7.813455 6.331196 7.543009 39 H 8.871363 7.075468 9.757752 8.151963 9.444716 40 H 11.180750 10.266063 12.418305 11.598647 12.618271 41 H 11.281331 9.550895 12.218187 10.634135 11.930884 42 H 9.191271 8.490185 10.293090 9.670366 10.518886 43 H 2.930772 4.329799 4.270004 5.333145 5.316475 44 H 9.628180 8.115880 10.317715 8.917084 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977622 2.631079 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317733 4.553258 4.597392 3.562722 40 H 13.977865 4.505865 6.160836 4.659637 6.480033 41 H 13.078834 5.804862 6.626885 6.134027 5.586659 42 H 11.782957 4.949546 3.596887 2.559688 6.876188 43 H 6.654802 5.163668 4.723458 5.438742 5.937392 44 H 10.961304 7.016730 4.777739 5.204024 7.174053 45 H 4.590679 6.867141 5.949198 7.117091 6.727769 46 H 4.607560 5.584857 4.428654 5.976769 3.873326 47 H 2.679847 8.980375 7.719557 9.141881 8.228066 48 H 2.681615 8.062937 6.639387 8.306997 6.133086 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451172 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538088 6.305110 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386980 4.711028 43 H 6.827229 5.587350 6.720143 8.402113 9.377415 44 H 7.336353 8.394761 3.707972 4.753271 7.210396 45 H 8.027536 6.749974 7.501735 9.376928 11.219746 46 H 5.571616 4.981951 4.346267 6.057618 9.511353 47 H 9.767202 8.559518 8.845124 10.815269 13.320742 48 H 7.890352 7.263273 6.407504 8.122911 11.938900 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532545 7.670424 0.000000 44 H 5.916972 4.170808 9.359748 0.000000 45 H 11.718427 9.246619 2.269482 10.116165 0.000000 46 H 8.533425 7.937071 4.799440 7.367557 4.300682 47 H 13.268788 11.107404 4.719931 11.245469 2.456074 48 H 10.577501 10.065138 6.354236 8.869401 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060802153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000001068 -0.000000734 2 9 0.000000211 -0.000001115 -0.000000299 3 9 0.000000043 -0.000000005 -0.000000093 4 8 -0.000000079 0.000000572 0.000000236 5 7 -0.000000123 -0.000000535 0.000000941 6 7 0.000000286 0.000000134 -0.000000668 7 7 -0.000000356 -0.000000012 0.000001606 8 7 -0.000000396 -0.000000565 0.000001961 9 7 -0.000000117 0.000001536 0.000000038 10 6 -0.000000029 0.000000008 -0.000000065 11 6 0.000000111 -0.000000234 -0.000000715 12 6 -0.000000118 -0.000000500 0.000000528 13 6 -0.000000018 -0.000000089 0.000000110 14 6 0.000000140 0.000000366 -0.000001050 15 6 0.000000054 -0.000000419 -0.000000500 16 6 0.000000124 -0.000000559 -0.000000218 17 6 -0.000000054 0.000000468 0.000000105 18 6 0.000000138 -0.000000339 -0.000000399 19 6 0.000000151 -0.000000573 -0.000000164 20 6 -0.000000021 0.000000524 0.000000051 21 6 -0.000000079 -0.000001002 0.000001504 22 6 0.000000209 -0.000000821 -0.000000769 23 6 -0.000000079 -0.000000040 -0.000000071 24 6 0.000000065 0.000000119 -0.000000411 25 6 -0.000000268 -0.000000058 0.000001699 26 6 0.000000062 -0.000000130 -0.000000489 27 6 -0.000000019 0.000000716 -0.000000142 28 6 0.000000101 0.000000261 -0.000000422 29 6 -0.000000078 0.000001117 -0.000000112 30 6 -0.000000051 0.000000839 -0.000000144 31 6 -0.000000267 0.000001165 0.000000034 32 1 0.000000173 -0.000000609 -0.000000781 33 1 -0.000000027 -0.000000572 0.000000519 34 1 0.000000079 -0.000001054 0.000000336 35 1 0.000000115 0.000000760 -0.000000933 36 1 0.000000166 0.000000461 -0.000001086 37 1 0.000000290 0.000000235 -0.000001515 38 1 -0.000000183 0.000000465 0.000000639 39 1 -0.000000170 0.000000883 0.000000198 40 1 0.000000157 -0.000000982 -0.000000306 41 1 -0.000000136 0.000000932 0.000000148 42 1 -0.000000099 -0.000001368 0.000001274 43 1 0.000000203 -0.000001162 -0.000000832 44 1 -0.000000485 0.000000307 0.000002221 45 1 0.000000204 -0.000000585 -0.000000712 46 1 -0.000000097 0.000000924 -0.000000159 47 1 0.000000067 0.000000044 -0.000000458 48 1 -0.000000187 0.000001559 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002221 RMS 0.000000636 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 0.000000039 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.50D-11 DEPred=-1.25D-11 R= 2.00D+00 Trust test= 2.00D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.01580752D-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= 1.45795137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 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3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.239832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798308 2.573599 2 9 0 -3.572327 -1.095909 1.759669 3 9 0 -7.055159 -1.116416 -1.391833 4 8 0 -0.881664 0.251769 -1.296563 5 7 0 -2.100867 2.061816 0.695098 6 7 0 1.546231 -1.029831 0.246298 7 7 0 -1.783328 2.763936 -0.428289 8 7 0 -3.431131 3.812776 0.715477 9 7 0 8.647345 1.037867 -1.643446 10 6 0 -1.568007 -0.225718 -0.156628 11 6 0 -0.895567 -1.586819 0.253544 12 6 0 -1.421193 0.808186 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941467 15 6 0 0.474558 -1.415529 0.869730 16 6 0 -3.985490 -0.887743 0.477579 17 6 0 -3.549151 -0.280412 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327560 -1.112586 0.206103 20 6 0 -4.888647 -0.493086 -2.102012 21 6 0 -3.084934 2.704286 1.356077 22 6 0 2.416298 -1.385617 2.367690 23 6 0 -5.756777 -0.905732 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611860 3.799154 -0.368149 26 6 0 5.139255 -0.614025 1.258913 27 6 0 4.010809 -0.107277 -0.819307 28 6 0 6.345905 -0.201179 0.711866 29 6 0 5.213347 0.307442 -1.376603 30 6 0 6.392707 0.264625 -0.614117 31 6 0 7.636229 0.691116 -1.182599 32 1 0 -1.540982 -2.026095 1.019280 33 1 0 -0.359509 1.019339 1.139403 34 1 0 -1.841212 0.425659 1.925554 35 1 0 -0.158876 -2.148437 -1.712439 36 1 0 -1.805012 -2.721179 -1.371817 37 1 0 -0.415311 -3.518357 -0.614476 38 1 0 -1.052804 1.212440 -1.364470 39 1 0 -2.850140 0.033515 -2.542591 40 1 0 -6.007876 -1.435815 0.984256 41 1 0 -5.258277 -0.344637 -3.109982 42 1 0 -3.504674 2.338147 2.282327 43 1 0 3.104591 -1.445408 3.197569 44 1 0 -2.617174 4.566072 -1.130053 45 1 0 5.127252 -0.977133 2.280971 46 1 0 3.098138 -0.075149 -1.402096 47 1 0 7.255171 -0.238643 1.301737 48 1 0 5.246836 0.666006 -2.399658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155352 3.642765 6.245114 2.954563 0.000000 6 N 2.575861 5.338005 8.756419 3.149220 4.802190 7 N 6.021770 4.783940 6.616476 2.806757 1.362279 8 N 7.242193 5.020505 6.470802 4.819633 2.199063 9 N 9.388163 12.862915 15.851589 9.567669 11.047232 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392896 2.404876 3.867849 12 C 3.743284 2.972530 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948433 14 C 3.922591 4.126606 6.419975 2.829400 5.063887 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506995 17 C 6.304469 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269532 10.021437 4.438880 5.672149 19 C 6.561745 2.344075 2.353298 4.887276 4.552746 20 C 7.443156 4.124157 2.363614 4.154452 4.703516 21 C 6.040738 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194645 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182516 5.224102 6.603767 25 C 7.163253 5.423261 6.704750 4.054562 2.099989 26 C 4.729097 8.739258 12.489298 6.597842 7.739340 27 C 4.998041 8.070469 11.126625 4.928790 6.659652 28 C 6.106560 10.013480 13.596019 7.515098 8.744678 29 C 6.318789 9.433646 12.350864 6.095791 7.801763 30 C 6.798241 10.333820 13.540946 7.306324 8.779792 31 C 8.226542 11.725277 14.803642 8.529977 10.010774 32 H 2.780860 2.353675 6.086635 3.314587 4.138790 33 H 3.351895 3.896307 7.469962 2.606864 2.077617 34 H 3.478412 2.310725 6.369325 3.366453 2.063602 35 H 4.396071 4.981466 6.980442 2.540937 5.224346 36 H 4.792161 3.946025 5.489964 3.113944 5.218880 37 H 3.806427 4.633743 7.103604 3.859608 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339898 3.893333 40 H 6.955271 2.578507 2.616222 5.859021 5.251833 41 H 8.399979 5.207719 2.603165 4.774822 5.498989 42 H 5.943779 3.474261 6.167610 4.903225 2.136897 43 H 2.457793 6.838928 11.153087 6.242424 6.757202 44 H 8.098450 6.428129 7.214909 4.653271 3.141503 45 H 4.459626 8.715994 12.724780 7.100424 7.999745 46 H 4.926663 7.452101 10.206555 3.994600 5.999541 47 H 6.805867 10.871031 14.588055 8.555685 9.653785 48 H 7.141062 9.908683 12.471240 6.240747 8.094106 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960252 2.263519 0.000000 9 N 7.633631 10.642126 12.615634 0.000000 10 C 3.241516 3.009683 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050987 5.430212 7.080513 10.145190 2.570352 15 C 1.298428 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739071 12.953580 2.585483 17 C 5.533397 3.768997 4.793829 12.268261 2.560017 18 C 1.384441 6.012516 7.770601 6.883894 4.468701 19 C 6.874407 5.290696 5.302368 14.259848 3.879736 20 C 6.870975 4.801307 5.348182 13.630010 3.857804 21 C 6.051688 2.209456 1.326262 12.223766 3.629637 22 C 2.320325 6.532469 7.996595 7.796693 4.857184 23 C 7.427015 5.450258 5.564815 14.544833 4.347098 24 C 2.462241 6.700531 8.589662 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662795 4.163408 26 C 3.756076 7.885393 9.661439 4.843463 6.865996 27 C 2.839149 6.478331 8.550137 4.846445 5.619284 28 C 4.892882 8.727903 10.568930 3.518430 7.961463 29 C 4.227274 7.475769 9.559872 3.520947 6.910814 30 C 5.089623 8.551528 10.529244 2.596307 7.988911 31 C 6.487794 9.674379 11.654780 1.164033 9.306511 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426983 2.165717 34 H 4.051311 3.318353 3.932518 11.096052 2.198731 35 H 2.827600 5.330975 7.220699 9.365192 2.846585 36 H 4.087760 5.565716 7.049371 11.111074 2.785710 37 H 3.283495 6.432211 8.038001 10.195572 3.518495 38 H 3.791746 1.953776 4.091988 9.705730 1.947463 39 H 5.313820 3.614355 5.023482 11.576241 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378659 5.937734 14.050920 4.728058 42 H 6.403150 3.239100 2.152896 12.836432 4.033929 43 H 3.363211 7.399809 8.747854 7.766865 5.879749 44 H 7.109318 2.106054 2.153128 11.815294 5.000955 45 H 4.119027 8.312148 9.931763 5.643786 7.164706 46 H 2.457038 5.730393 7.888689 5.664870 4.831849 47 H 5.859345 9.680027 11.443546 3.498818 8.942900 48 H 4.855041 7.596764 9.742348 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853120 4.508255 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457545 4.424164 2.458007 4.874755 5.847798 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554950 24 C 4.958615 5.569069 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717977 8.379654 6.637368 4.749028 27 C 5.235702 5.800049 7.084970 5.411805 4.131518 28 C 7.387082 7.837566 9.481634 7.716440 5.997691 29 C 6.600336 7.063836 8.354737 6.686948 5.520033 30 C 7.569651 7.996588 9.478827 7.745892 6.328445 31 C 8.946677 9.316517 10.778634 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979686 40 H 5.166473 5.106206 3.433351 5.650706 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514317 7.241446 5.806997 3.512378 44 H 6.537303 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907987 8.652046 6.940965 4.881737 46 H 4.579953 5.191933 6.236101 4.654913 3.720347 47 H 8.327714 8.744629 10.467189 8.689950 6.895535 48 H 7.060016 7.484269 8.597887 7.016981 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352056 6.840914 4.573875 5.043307 22 C 6.693526 7.347579 1.374770 8.044523 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416602 7.272376 5.641807 5.158814 26 C 9.162225 9.209601 2.517896 10.531438 10.576826 27 C 8.138294 7.622351 2.489575 9.448135 8.999693 28 C 10.356833 10.203584 3.790191 11.719909 11.585261 29 C 9.459655 8.791320 3.771811 10.753240 10.159593 30 C 10.498892 10.024471 4.287608 11.829376 11.404249 31 C 11.845393 11.243219 5.719867 13.162130 12.614284 32 H 2.750437 3.860000 4.323019 3.979187 4.826949 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871390 4.122718 5.609731 5.026199 36 H 3.396504 3.027140 5.370722 4.181597 3.873807 37 H 4.567154 4.653688 4.315410 5.530938 5.601407 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830876 7.113647 4.420541 5.399416 43 H 7.614367 8.389059 2.218597 8.953257 9.637651 44 H 5.848151 4.977508 7.979141 6.432625 5.630219 45 H 9.289902 9.603797 2.749820 10.659575 10.943631 46 H 7.373688 6.661019 2.676362 8.640310 8.028280 47 H 11.289509 11.234502 4.665269 12.660541 12.614378 48 H 9.794309 8.868639 4.638838 11.035001 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118685 8.891063 0.000000 24 C 7.808637 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706256 7.934615 0.000000 26 C 8.868929 3.039611 11.152166 1.406588 9.066602 27 C 7.936419 3.785970 9.804172 1.406209 7.702174 28 C 9.889260 4.425659 12.257750 2.431607 9.869684 29 C 9.059463 4.970882 11.040480 2.431449 8.628030 30 C 9.982950 5.237013 12.215372 2.813405 9.676550 31 C 11.200047 6.645679 13.488122 4.245679 10.739951 32 H 4.987356 4.229479 4.849480 5.704778 6.083195 33 H 3.211531 3.872675 6.152169 4.639158 3.882418 34 H 2.657685 4.647859 5.123996 6.047189 4.151559 35 H 6.444108 4.884759 5.766843 4.929722 6.572525 36 H 6.206067 5.795438 4.357344 6.425138 6.646284 37 H 7.052039 4.632484 5.965932 5.385462 7.644048 38 H 3.708980 5.719580 5.165676 5.633066 3.180315 39 H 4.731570 7.338949 3.378339 7.478495 4.354884 40 H 5.081563 8.537161 2.164755 10.008284 6.384890 41 H 5.827953 9.486181 2.145993 9.897101 5.629580 42 H 1.080824 6.995113 5.199194 8.199059 3.155421 43 H 7.676019 1.079824 9.863066 2.953293 8.538009 44 H 3.141001 8.543573 6.308619 8.499109 1.081058 45 H 9.047003 2.742928 11.397145 2.166785 9.472308 46 H 7.318685 4.048891 8.898929 2.148982 6.977345 47 H 10.750886 5.085911 13.248465 3.414307 10.791229 48 H 9.363681 5.911744 11.191078 3.414182 8.700733 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101100 7.537016 8.417767 33 H 5.737470 4.919907 6.828985 6.155795 7.016897 34 H 7.088883 6.485709 8.300292 7.790059 8.618195 35 H 6.265265 4.727610 7.209803 5.916495 7.067703 36 H 7.719046 6.400118 8.782345 7.643947 8.757381 37 H 6.542012 5.591776 7.647019 6.848311 7.788457 38 H 6.968480 5.261086 7.813475 6.331178 7.543011 39 H 8.871368 7.075461 9.757757 8.151956 9.444716 40 H 11.180755 10.266055 12.418310 11.598640 12.618270 41 H 11.281333 9.550889 12.218189 10.634130 11.930883 42 H 9.191311 8.490154 10.293125 9.670337 10.518889 43 H 2.930775 4.329795 4.270005 5.333141 5.316472 44 H 9.628226 8.115842 10.317758 8.917049 9.997329 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977623 2.631077 1.779306 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774249 38 H 8.706558 4.050764 2.605250 3.473452 3.495095 39 H 10.594619 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505863 6.160836 4.659637 6.480030 41 H 13.078832 5.804859 6.626886 6.134029 5.586654 42 H 11.782959 4.949543 3.596886 2.559688 6.876188 43 H 6.654799 5.163670 4.723454 5.438738 5.937394 44 H 10.961309 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949254 7.117137 6.727736 46 H 4.607560 5.584862 4.428594 5.976724 3.873368 47 H 2.679847 8.980371 7.719600 9.141915 8.228041 48 H 2.681615 8.062941 6.639346 8.306964 6.133114 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451174 0.000000 40 H 4.986713 6.178164 6.089541 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711030 43 H 6.827230 5.587352 6.720141 8.402111 9.377414 44 H 7.336353 8.394760 3.707971 4.753274 7.210396 45 H 8.027505 6.749921 7.501771 9.376937 11.219756 46 H 5.571648 4.982002 4.346219 6.057603 9.511339 47 H 9.767179 8.559479 8.845154 10.815278 13.320751 48 H 7.890376 7.263310 6.407470 8.122900 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532542 7.670419 0.000000 44 H 5.916976 4.170808 9.359743 0.000000 45 H 11.718431 9.246687 2.269492 10.116241 0.000000 46 H 8.533414 7.937008 4.799434 7.367477 4.300682 47 H 13.268793 11.107459 4.719934 11.245535 2.456075 48 H 10.577493 10.065087 6.354230 8.869333 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062475549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000206 -0.000001116 -0.000000881 2 9 0.000000142 -0.000001119 -0.000000231 3 9 -0.000000012 -0.000000005 -0.000000110 4 8 -0.000000116 0.000000435 0.000000175 5 7 -0.000000210 -0.000000421 0.000001204 6 7 -0.000000124 -0.000000096 -0.000000369 7 7 -0.000000221 0.000000051 0.000001208 8 7 -0.000000278 -0.000000682 0.000001971 9 7 -0.000000258 0.000001484 0.000000104 10 6 0.000000006 -0.000000153 0.000000118 11 6 0.000000178 -0.000000175 -0.000000566 12 6 0.000000030 -0.000000632 0.000000428 13 6 0.000000037 -0.000000028 -0.000000160 14 6 0.000000210 0.000000337 -0.000001095 15 6 0.000000285 -0.000000287 -0.000000736 16 6 0.000000079 -0.000000584 -0.000000110 17 6 -0.000000081 0.000000496 0.000000117 18 6 0.000000111 -0.000000166 -0.000000665 19 6 0.000000047 -0.000000573 -0.000000207 20 6 -0.000000120 0.000000494 0.000000093 21 6 -0.000000234 -0.000000854 0.000001344 22 6 0.000000258 -0.000000905 -0.000000611 23 6 0.000000128 0.000000001 -0.000000080 24 6 0.000000132 0.000000130 -0.000000409 25 6 -0.000000398 -0.000000102 0.000002015 26 6 0.000000160 -0.000000093 -0.000000506 27 6 -0.000000072 0.000000734 -0.000000287 28 6 -0.000000022 0.000000223 -0.000000324 29 6 -0.000000104 0.000001060 -0.000000064 30 6 -0.000000060 0.000000858 -0.000000188 31 6 -0.000000022 0.000001255 -0.000000092 32 1 0.000000281 -0.000000597 -0.000000802 33 1 -0.000000041 -0.000000529 0.000000527 34 1 0.000000033 -0.000001023 0.000000322 35 1 0.000000073 0.000000750 -0.000000900 36 1 0.000000169 0.000000453 -0.000001098 37 1 0.000000258 0.000000246 -0.000001536 38 1 -0.000000189 0.000000576 0.000000644 39 1 -0.000000116 0.000000898 0.000000213 40 1 0.000000182 -0.000000987 -0.000000292 41 1 -0.000000137 0.000000931 0.000000164 42 1 -0.000000103 -0.000001314 0.000001273 43 1 0.000000357 -0.000001173 -0.000000720 44 1 -0.000000471 0.000000260 0.000002250 45 1 0.000000188 -0.000000572 -0.000000626 46 1 -0.000000058 0.000000901 -0.000000140 47 1 0.000000093 0.000000063 -0.000000423 48 1 -0.000000196 0.000001550 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000034 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.09D-11 DEPred=-1.24D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.19917046D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.863723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798322 2.573593 2 9 0 -3.572329 -1.095914 1.759667 3 9 0 -7.055161 -1.116405 -1.391835 4 8 0 -0.881664 0.251769 -1.296562 5 7 0 -2.100865 2.061813 0.695104 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783325 2.763936 -0.428281 8 7 0 -3.431126 3.812775 0.715487 9 7 0 8.647344 1.037869 -1.643447 10 6 0 -1.568007 -0.225719 -0.156628 11 6 0 -0.895567 -1.586823 0.253540 12 6 0 -1.421192 0.808181 0.996143 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814544 -2.554457 -0.941474 15 6 0 0.474558 -1.415535 0.869726 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549152 -0.280406 -1.777047 18 6 0 2.658456 -1.001098 1.070192 19 6 0 -5.327562 -1.112584 0.206101 20 6 0 -4.888647 -0.493076 -2.102012 21 6 0 -3.084931 2.704282 1.356084 22 6 0 2.416299 -1.385628 2.367686 23 6 0 -5.756778 -0.905724 -1.099522 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611856 3.799155 -0.368138 26 6 0 5.139247 -0.613988 1.258925 27 6 0 4.010814 -0.107311 -0.819321 28 6 0 6.345898 -0.201140 0.711878 29 6 0 5.213353 0.307408 -1.376616 30 6 0 6.392706 0.264627 -0.614118 31 6 0 7.636228 0.691118 -1.182600 32 1 0 -1.540982 -2.026100 1.019276 33 1 0 -0.359508 1.019333 1.139406 34 1 0 -1.841211 0.425653 1.925556 35 1 0 -0.158878 -2.148435 -1.712444 36 1 0 -1.805013 -2.721176 -1.371824 37 1 0 -0.415313 -3.518358 -0.614485 38 1 0 -1.052802 1.212441 -1.364466 39 1 0 -2.850140 0.033523 -2.542589 40 1 0 -6.007878 -1.435813 0.984253 41 1 0 -5.258277 -0.344623 -3.109981 42 1 0 -3.504671 2.338142 2.282334 43 1 0 3.104592 -1.445426 3.197563 44 1 0 -2.617168 4.566074 -1.130040 45 1 0 5.127240 -0.977063 2.280994 46 1 0 3.098149 -0.075211 -1.402119 47 1 0 7.255158 -0.238575 1.301759 48 1 0 5.246847 0.665944 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155355 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338007 8.756420 3.149219 4.802188 7 N 6.021773 4.783942 6.616474 2.806757 1.362279 8 N 7.242197 5.020506 6.470799 4.819633 2.199063 9 N 9.388164 12.862917 15.851588 9.567668 11.047229 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392898 2.404876 3.867850 12 C 3.743287 2.972531 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155893 7.867706 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506996 17 C 6.304470 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269533 10.021438 4.438879 5.672147 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154450 4.703514 21 C 6.040742 3.852523 6.157226 4.231517 1.348350 22 C 1.725421 6.026383 10.193872 5.194645 5.923441 23 C 7.528236 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645592 11.182516 5.224101 6.603763 25 C 7.163256 5.423262 6.704747 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597835 7.739317 27 C 4.998042 8.070476 11.126628 4.928797 6.659670 28 C 6.106560 10.013476 13.596017 7.515092 8.744658 29 C 6.318789 9.433653 12.350866 6.095797 7.801778 30 C 6.798241 10.333821 13.540946 7.306323 8.779789 31 C 8.226543 11.725279 14.803642 8.529976 10.010772 32 H 2.780858 2.353678 6.086639 3.314587 4.138791 33 H 3.351898 3.896308 7.469961 2.606864 2.077617 34 H 3.478416 2.310726 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980444 2.540937 5.224346 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806425 4.633744 7.103607 3.859607 5.974480 38 H 5.276014 4.629982 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339896 3.893331 40 H 6.955274 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943784 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838932 11.153090 6.242425 6.757205 44 H 8.098453 6.428130 7.214907 4.653272 3.141503 45 H 4.459626 8.715986 12.724778 7.100412 7.999707 46 H 4.926664 7.452114 10.206561 3.994617 5.999580 47 H 6.805867 10.871025 14.588051 8.555675 9.653755 48 H 7.141063 9.908693 12.471244 6.240758 8.094135 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460143 11.857894 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953581 2.585484 17 C 5.533396 3.768996 4.793828 12.268260 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874408 5.290696 5.302367 14.259848 3.879737 20 C 6.870975 4.801305 5.348179 13.630009 3.857804 21 C 6.051685 2.209457 1.326262 12.223764 3.629637 22 C 2.320325 6.532469 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544832 4.347098 24 C 2.462242 6.700526 8.589657 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662791 4.163409 26 C 3.756077 7.885368 9.661410 4.843463 6.865988 27 C 2.839148 6.478350 8.550158 4.846445 5.619291 28 C 4.892883 8.727880 10.568904 3.518430 7.961456 29 C 4.227274 7.475785 9.559891 3.520947 6.910820 30 C 5.089623 8.551524 10.529240 2.596307 7.988910 31 C 6.487795 9.674375 11.654776 1.164033 9.306511 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937442 2.743818 4.173471 9.426982 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330975 7.220699 9.365193 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283497 6.432211 8.038001 10.195574 3.518495 38 H 3.791743 1.953776 4.091988 9.705728 1.947464 39 H 5.313819 3.614353 5.023480 11.576239 2.721008 40 H 7.600918 6.122091 5.853167 15.093026 4.741138 41 H 7.618099 5.378657 5.937731 14.050919 4.728058 42 H 6.403148 3.239100 2.152896 12.836430 4.033930 43 H 3.363211 7.399812 8.747857 7.766867 5.879750 44 H 7.109315 2.106054 2.153127 11.815289 5.000956 45 H 4.119030 8.312108 9.931716 5.643786 7.164694 46 H 2.457035 5.730436 7.888734 5.664870 4.831863 47 H 5.859347 9.679993 11.443505 3.498818 8.942890 48 H 4.855040 7.596796 9.742384 3.503370 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569066 7.078229 5.360965 3.596195 25 C 5.686905 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717959 8.379649 6.637380 4.749030 27 C 5.235701 5.800063 7.084975 5.411796 4.131518 28 C 7.387084 7.837552 9.481629 7.716450 5.997691 29 C 6.600335 7.063848 8.354741 6.686940 5.520033 30 C 7.569652 7.996587 9.478827 7.745893 6.328445 31 C 8.946678 9.316516 10.778634 9.055796 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166475 5.106206 3.433351 5.650708 6.483479 41 H 5.647086 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347584 7.024064 45 H 6.384088 6.907959 8.652038 6.940984 4.881740 46 H 4.579950 5.191963 6.236111 4.654893 3.720346 47 H 8.327716 8.744606 10.467182 8.689965 6.895536 48 H 7.060014 7.484290 8.597895 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840911 4.573874 5.043304 22 C 6.693527 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956726 4.416601 7.272373 5.641807 5.158812 26 C 9.162221 9.209597 2.517896 10.531435 10.576823 27 C 8.138300 7.622355 2.489576 9.448139 8.999696 28 C 10.356829 10.203579 3.790191 11.719906 11.585258 29 C 9.459659 8.791323 3.771811 10.753244 10.159595 30 C 10.498892 10.024470 4.287609 11.829377 11.404248 31 C 11.845393 11.243217 5.719867 13.162130 12.614283 32 H 2.750440 3.860002 4.323019 3.979190 4.826952 33 H 4.150026 4.513186 3.632497 5.486136 5.771245 34 H 2.901652 4.138218 4.797319 4.180591 5.133442 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873810 37 H 4.567155 4.653690 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959914 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420540 5.399414 43 H 7.614369 8.389060 2.218597 8.953260 9.637652 44 H 5.848151 4.977508 7.979138 6.432625 5.630218 45 H 9.289895 9.603791 2.749821 10.659569 10.943627 46 H 7.373698 6.661027 2.676362 8.640319 8.028286 47 H 11.289503 11.234496 4.665269 12.660537 12.614374 48 H 9.794317 8.868644 4.638838 11.035007 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808633 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934610 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066574 27 C 7.936438 3.785972 9.804175 1.406209 7.702195 28 C 9.889237 4.425659 12.257747 2.431607 9.869658 29 C 9.059480 4.970883 11.040482 2.431449 8.628048 30 C 9.982947 5.237014 12.215372 2.813406 9.676545 31 C 11.200044 6.645680 13.488121 4.245679 10.739947 32 H 4.987358 4.229478 4.849483 5.704778 6.083197 33 H 3.211531 3.872675 6.152168 4.639155 3.882418 34 H 2.657685 4.647860 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572525 36 H 6.206067 5.795438 4.357346 6.425139 6.646285 37 H 7.052039 4.632484 5.965934 5.385465 7.644049 38 H 3.708980 5.719579 5.165676 5.633063 3.180315 39 H 4.731568 7.338948 3.378339 7.478494 4.354883 40 H 5.081562 8.537163 2.164755 10.008285 6.384890 41 H 5.827950 9.486182 2.145993 9.897100 5.629577 42 H 1.080824 6.995115 5.199192 8.199056 3.155421 43 H 7.676023 1.079824 9.863068 2.953294 8.538011 44 H 3.141000 8.543573 6.308618 8.499103 1.081058 45 H 9.046961 2.742926 11.397141 2.166785 9.472263 46 H 7.318725 4.048894 8.898935 2.148982 6.977390 47 H 10.750851 5.085910 13.248461 3.414307 10.791190 48 H 9.363713 5.911746 11.191082 3.414182 8.700769 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919924 6.828968 6.155809 7.016896 34 H 7.088868 6.485723 8.300279 7.790070 8.618194 35 H 6.265277 4.727599 7.209813 5.916486 7.067704 36 H 7.719057 6.400110 8.782354 7.643939 8.757382 37 H 6.542031 5.591762 7.647035 6.848300 7.788460 38 H 6.968465 5.261097 7.813461 6.331188 7.543008 39 H 8.871363 7.075463 9.757752 8.151958 9.444714 40 H 11.180753 10.266060 12.418308 11.598644 12.618272 41 H 11.281330 9.550890 12.218186 10.634131 11.930882 42 H 9.191287 8.490172 10.293104 9.670354 10.518887 43 H 2.930773 4.329797 4.270004 5.333143 5.316473 44 H 9.628197 8.115863 10.317730 8.917068 9.997323 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706555 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553258 4.597393 3.562720 40 H 13.977865 4.505866 6.160836 4.659637 6.480032 41 H 13.078831 5.804861 6.626885 6.134028 5.586656 42 H 11.782958 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723456 5.438742 5.937393 44 H 10.961304 7.016730 4.777739 5.204024 7.174053 45 H 4.590679 6.867138 5.949220 7.117110 6.727756 46 H 4.607560 5.584859 4.428630 5.976751 3.873343 47 H 2.679847 8.980373 7.719574 9.141895 8.228056 48 H 2.681615 8.062939 6.639370 8.306984 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718243 2.451172 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812202 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711029 43 H 6.827230 5.587351 6.720142 8.402111 9.377417 44 H 7.336353 8.394761 3.707972 4.753272 7.210396 45 H 8.027524 6.749953 7.501748 9.376930 11.219752 46 H 5.571629 4.981972 4.346247 6.057609 9.511347 47 H 9.767192 8.559503 8.845134 10.815271 13.320747 48 H 7.890362 7.263289 6.407489 8.122905 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916973 4.170808 9.359745 0.000000 45 H 11.718428 9.246647 2.269486 10.116194 0.000000 46 H 8.533419 7.937046 4.799438 7.367523 4.300682 47 H 13.268789 11.107426 4.719932 11.245493 2.456074 48 H 10.577495 10.065117 6.354233 8.869371 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061170805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2354 1739. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001085 -0.000000765 2 9 0.000000211 -0.000001108 -0.000000327 3 9 0.000000037 -0.000000006 -0.000000098 4 8 -0.000000068 0.000000567 0.000000203 5 7 -0.000000106 -0.000000584 0.000001000 6 7 0.000000315 0.000000113 -0.000000583 7 7 -0.000000301 0.000000024 0.000001474 8 7 -0.000000330 -0.000000596 0.000001904 9 7 -0.000000106 0.000001542 0.000000033 10 6 0.000000006 -0.000000007 -0.000000050 11 6 0.000000120 -0.000000207 -0.000000677 12 6 -0.000000067 -0.000000557 0.000000515 13 6 -0.000000016 -0.000000083 0.000000109 14 6 0.000000140 0.000000351 -0.000001056 15 6 0.000000032 -0.000000408 -0.000000505 16 6 0.000000108 -0.000000579 -0.000000142 17 6 -0.000000067 0.000000477 0.000000066 18 6 0.000000190 -0.000000299 -0.000000445 19 6 0.000000149 -0.000000571 -0.000000170 20 6 -0.000000044 0.000000523 0.000000042 21 6 -0.000000157 -0.000000882 0.000001461 22 6 0.000000227 -0.000000814 -0.000000818 23 6 -0.000000066 -0.000000035 -0.000000060 24 6 -0.000000012 0.000000112 -0.000000440 25 6 -0.000000365 -0.000000057 0.000001849 26 6 0.000000068 -0.000000128 -0.000000501 27 6 0.000000001 0.000000722 -0.000000146 28 6 0.000000107 0.000000264 -0.000000432 29 6 -0.000000099 0.000001098 -0.000000075 30 6 -0.000000070 0.000000842 -0.000000161 31 6 -0.000000265 0.000001163 0.000000032 32 1 0.000000180 -0.000000604 -0.000000784 33 1 -0.000000045 -0.000000562 0.000000516 34 1 0.000000057 -0.000001048 0.000000341 35 1 0.000000114 0.000000765 -0.000000935 36 1 0.000000159 0.000000456 -0.000001094 37 1 0.000000287 0.000000227 -0.000001516 38 1 -0.000000179 0.000000477 0.000000648 39 1 -0.000000157 0.000000884 0.000000196 40 1 0.000000164 -0.000000982 -0.000000304 41 1 -0.000000137 0.000000934 0.000000147 42 1 -0.000000104 -0.000001373 0.000001293 43 1 0.000000234 -0.000001169 -0.000000806 44 1 -0.000000475 0.000000272 0.000002239 45 1 0.000000203 -0.000000583 -0.000000675 46 1 -0.000000078 0.000000916 -0.000000154 47 1 0.000000067 0.000000049 -0.000000445 48 1 -0.000000189 0.000001551 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000031 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.55D-12 DEPred=-4.86D-12 R=-9.35D-01 Trust test=-9.35D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.10372331D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 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0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05837 0.00000 0.00000 0.00003 0.00003 -3.05833 D90 0.08415 0.00000 0.00000 0.00003 0.00003 0.08418 D91 0.08751 0.00000 0.00000 0.00004 0.00004 0.08755 D92 -3.05316 0.00000 0.00000 0.00004 0.00004 -3.05313 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.774122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798310 2.573599 2 9 0 -3.572327 -1.095909 1.759670 3 9 0 -7.055159 -1.116415 -1.391831 4 8 0 -0.881664 0.251768 -1.296564 5 7 0 -2.100867 2.061816 0.695097 6 7 0 1.546231 -1.029831 0.246298 7 7 0 -1.783328 2.763936 -0.428290 8 7 0 -3.431130 3.812776 0.715475 9 7 0 8.647345 1.037868 -1.643444 10 6 0 -1.568006 -0.225718 -0.156629 11 6 0 -0.895567 -1.586820 0.253543 12 6 0 -1.421193 0.808185 0.996140 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941468 15 6 0 0.474558 -1.415530 0.869729 16 6 0 -3.985490 -0.887743 0.477580 17 6 0 -3.549152 -0.280412 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327560 -1.112586 0.206104 20 6 0 -4.888647 -0.493086 -2.102011 21 6 0 -3.084933 2.704286 1.356076 22 6 0 2.416298 -1.385619 2.367690 23 6 0 -5.756777 -0.905731 -1.099520 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611860 3.799154 -0.368150 26 6 0 5.139255 -0.614026 1.258914 27 6 0 4.010809 -0.107276 -0.819307 28 6 0 6.345905 -0.201178 0.711867 29 6 0 5.213347 0.307443 -1.376602 30 6 0 6.392707 0.264626 -0.614116 31 6 0 7.636229 0.691117 -1.182598 32 1 0 -1.540982 -2.026095 1.019279 33 1 0 -0.359509 1.019339 1.139402 34 1 0 -1.841211 0.425659 1.925553 35 1 0 -0.158876 -2.148438 -1.712439 36 1 0 -1.805012 -2.721179 -1.371818 37 1 0 -0.415311 -3.518357 -0.614476 38 1 0 -1.052804 1.212440 -1.364471 39 1 0 -2.850141 0.033514 -2.542591 40 1 0 -6.007875 -1.435814 0.984257 41 1 0 -5.258278 -0.344637 -3.109981 42 1 0 -3.504673 2.338147 2.282327 43 1 0 3.104591 -1.445411 3.197568 44 1 0 -2.617174 4.566071 -1.130054 45 1 0 5.127252 -0.977133 2.280971 46 1 0 3.098138 -0.075148 -1.402096 47 1 0 7.255171 -0.238643 1.301737 48 1 0 5.246836 0.666007 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155353 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149221 4.802190 7 N 6.021772 4.783940 6.616475 2.806757 1.362279 8 N 7.242195 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851589 9.567669 11.047230 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392896 2.404876 3.867849 12 C 3.743285 2.972529 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948432 14 C 3.922590 4.126606 6.419976 2.829400 5.063887 15 C 1.768499 4.155890 7.867704 3.051564 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506995 17 C 6.304469 3.629592 3.624829 2.762168 3.700684 18 C 2.554216 6.269531 10.021437 4.438880 5.672149 19 C 6.561745 2.344075 2.353298 4.887276 4.552745 20 C 7.443156 4.124157 2.363614 4.154452 4.703515 21 C 6.040740 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194646 5.923441 23 C 7.528234 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182516 5.224102 6.603767 25 C 7.163255 5.423260 6.704749 4.054562 2.099989 26 C 4.729097 8.739257 12.489299 6.597842 7.739340 27 C 4.998041 8.070468 11.126626 4.928790 6.659652 28 C 6.106560 10.013479 13.596019 7.515099 8.744678 29 C 6.318789 9.433645 12.350865 6.095791 7.801762 30 C 6.798241 10.333819 13.540946 7.306324 8.779791 31 C 8.226542 11.725276 14.803643 8.529977 10.010773 32 H 2.780860 2.353675 6.086635 3.314587 4.138790 33 H 3.351897 3.896306 7.469962 2.606864 2.077617 34 H 3.478413 2.310724 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792161 3.946026 5.489965 3.113944 5.218879 37 H 3.806426 4.633743 7.103604 3.859608 5.974480 38 H 5.276014 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893333 40 H 6.955270 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603164 4.774823 5.498989 42 H 5.943780 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838928 11.153087 6.242425 6.757203 44 H 8.098451 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715993 12.724780 7.100424 7.999745 46 H 4.926663 7.452101 10.206556 3.994600 5.999540 47 H 6.805867 10.871031 14.588055 8.555685 9.653785 48 H 7.141062 9.908682 12.471241 6.240747 8.094105 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642125 12.615632 0.000000 10 C 3.241515 3.009683 4.532243 10.400032 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460142 11.857895 1.542538 14 C 3.050988 5.430212 7.080513 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953580 2.585483 17 C 5.533397 3.768997 4.793829 12.268262 2.560017 18 C 1.384441 6.012517 7.770602 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870976 4.801306 5.348181 13.630011 3.857804 21 C 6.051687 2.209456 1.326262 12.223764 3.629637 22 C 2.320325 6.532470 7.996596 7.796693 4.857184 23 C 7.427015 5.450258 5.564814 14.544833 4.347098 24 C 2.462241 6.700531 8.589662 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662794 4.163408 26 C 3.756076 7.885393 9.661439 4.843463 6.865996 27 C 2.839149 6.478331 8.550136 4.846445 5.619284 28 C 4.892882 8.727903 10.568929 3.518430 7.961462 29 C 4.227274 7.475768 9.559871 3.520947 6.910814 30 C 5.089623 8.551527 10.529243 2.596307 7.988911 31 C 6.487794 9.674378 11.654779 1.164033 9.306511 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426982 2.165717 34 H 4.051310 3.318353 3.932518 11.096051 2.198731 35 H 2.827600 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283495 6.432211 8.038001 10.195573 3.518495 38 H 3.791746 1.953776 4.091988 9.705730 1.947463 39 H 5.313821 3.614355 5.023482 11.576242 2.721008 40 H 7.600916 6.122091 5.853166 15.093025 4.741138 41 H 7.618099 5.378659 5.937733 14.050921 4.728058 42 H 6.403149 3.239100 2.152896 12.836430 4.033929 43 H 3.363211 7.399811 8.747855 7.766865 5.879750 44 H 7.109318 2.106054 2.153127 11.815294 5.000955 45 H 4.119027 8.312148 9.931763 5.643786 7.164706 46 H 2.457038 5.730393 7.888689 5.664870 4.831849 47 H 5.859345 9.680027 11.443545 3.498818 8.942900 48 H 4.855041 7.596762 9.742346 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303654 2.231895 19 C 4.457545 4.424164 2.458007 4.874755 5.847798 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554950 24 C 4.958616 5.569068 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717976 8.379654 6.637368 4.749028 27 C 5.235702 5.800048 7.084970 5.411806 4.131518 28 C 7.387082 7.837566 9.481634 7.716441 5.997691 29 C 6.600336 7.063835 8.354737 6.686948 5.520033 30 C 7.569652 7.996587 9.478827 7.745892 6.328445 31 C 8.946677 9.316516 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979687 40 H 5.166473 5.106205 3.433351 5.650706 6.483476 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384084 6.907987 8.652046 6.940965 4.881737 46 H 4.579953 5.191932 6.236101 4.654914 3.720347 47 H 8.327714 8.744628 10.467189 8.689951 6.895535 48 H 7.060016 7.484268 8.597887 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840914 4.573874 5.043306 22 C 6.693526 7.347580 1.374770 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846109 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272377 5.641807 5.158814 26 C 9.162225 9.209602 2.517896 10.531438 10.576826 27 C 8.138294 7.622352 2.489575 9.448135 8.999694 28 C 10.356833 10.203584 3.790191 11.719908 11.585262 29 C 9.459654 8.791321 3.771811 10.753240 10.159594 30 C 10.498892 10.024472 4.287608 11.829376 11.404250 31 C 11.845393 11.243219 5.719866 13.162129 12.614284 32 H 2.750437 3.860000 4.323019 3.979187 4.826949 33 H 4.150025 4.513187 3.632500 5.486135 5.771246 34 H 2.901652 4.138219 4.797319 4.180590 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567154 4.653689 4.315410 5.530938 5.601407 38 H 4.050255 2.937785 4.959918 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420540 5.399415 43 H 7.614366 8.389060 2.218597 8.953257 9.637651 44 H 5.848150 4.977508 7.979142 6.432624 5.630219 45 H 9.289902 9.603797 2.749820 10.659574 10.943632 46 H 7.373688 6.661020 2.676362 8.640311 8.028281 47 H 11.289509 11.234503 4.665269 12.660541 12.614379 48 H 9.794309 8.868639 4.638838 11.035001 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808637 2.546142 9.845984 0.000000 25 C 2.096542 7.723281 5.706255 7.934615 0.000000 26 C 8.868929 3.039610 11.152166 1.406588 9.066602 27 C 7.936418 3.785970 9.804172 1.406209 7.702174 28 C 9.889259 4.425659 12.257750 2.431607 9.869684 29 C 9.059462 4.970882 11.040480 2.431449 8.628029 30 C 9.982949 5.237013 12.215373 2.813405 9.676550 31 C 11.200046 6.645679 13.488122 4.245679 10.739951 32 H 4.987356 4.229478 4.849480 5.704778 6.083195 33 H 3.211531 3.872676 6.152168 4.639157 3.882418 34 H 2.657685 4.647859 5.123995 6.047189 4.151559 35 H 6.444108 4.884759 5.766844 4.929722 6.572525 36 H 6.206067 5.795438 4.357344 6.425138 6.646284 37 H 7.052038 4.632483 5.965932 5.385462 7.644048 38 H 3.708980 5.719580 5.165677 5.633066 3.180315 39 H 4.731570 7.338950 3.378339 7.478496 4.354884 40 H 5.081562 8.537160 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995114 5.199193 8.199058 3.155421 43 H 7.676020 1.079824 9.863066 2.953293 8.538010 44 H 3.141000 8.543574 6.308618 8.499109 1.081058 45 H 9.047003 2.742927 11.397145 2.166785 9.472308 46 H 7.318684 4.048891 8.898929 2.148982 6.977344 47 H 10.750885 5.085911 13.248465 3.414307 10.791229 48 H 9.363680 5.911744 11.191079 3.414182 8.700732 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737470 4.919906 6.828984 6.155794 7.016896 34 H 7.088882 6.485708 8.300291 7.790058 8.618194 35 H 6.265265 4.727610 7.209803 5.916496 7.067703 36 H 7.719046 6.400119 8.782345 7.643948 8.757382 37 H 6.542013 5.591777 7.647020 6.848312 7.788458 38 H 6.968480 5.261086 7.813475 6.331178 7.543011 39 H 8.871369 7.075462 9.757758 8.151957 9.444716 40 H 11.180755 10.266055 12.418310 11.598640 12.618270 41 H 11.281334 9.550890 12.218190 10.634131 11.930884 42 H 9.191310 8.490153 10.293124 9.670336 10.518888 43 H 2.930774 4.329795 4.270005 5.333140 5.316472 44 H 9.628227 8.115842 10.317758 8.917049 9.997328 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977621 2.631077 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774250 38 H 8.706557 4.050764 2.605249 3.473452 3.495095 39 H 10.594620 4.317732 4.553259 4.597394 3.562720 40 H 13.977864 4.505862 6.160835 4.659637 6.480031 41 H 13.078833 5.804859 6.626886 6.134029 5.586655 42 H 11.782958 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163670 4.723455 5.438739 5.937393 44 H 10.961309 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867134 5.949254 7.117136 6.727736 46 H 4.607560 5.584862 4.428592 5.976723 3.873368 47 H 2.679847 8.980371 7.719599 9.141914 8.228041 48 H 2.681615 8.062941 6.639344 8.306963 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718243 2.451174 0.000000 40 H 4.986714 6.178164 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812204 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827230 5.587352 6.720142 8.402112 9.377413 44 H 7.336352 8.394760 3.707971 4.753273 7.210395 45 H 8.027505 6.749922 7.501771 9.376938 11.219756 46 H 5.571649 4.982003 4.346218 6.057603 9.511339 47 H 9.767179 8.559480 8.845154 10.815279 13.320751 48 H 7.890377 7.263312 6.407470 8.122901 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718432 9.246687 2.269491 10.116241 0.000000 46 H 8.533415 7.937007 4.799434 7.367476 4.300682 47 H 13.268794 11.107459 4.719934 11.245535 2.456075 48 H 10.577494 10.065085 6.354230 8.869332 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062587193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2297. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2297. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000197 -0.000001125 -0.000000863 2 9 0.000000141 -0.000001128 -0.000000220 3 9 0.000000004 -0.000000002 -0.000000105 4 8 -0.000000136 0.000000439 0.000000203 5 7 -0.000000191 -0.000000468 0.000001189 6 7 -0.000000171 -0.000000073 -0.000000376 7 7 -0.000000251 0.000000057 0.000001270 8 7 -0.000000255 -0.000000681 0.000001938 9 7 -0.000000216 0.000001500 0.000000085 10 6 0.000000029 -0.000000143 0.000000092 11 6 0.000000195 -0.000000177 -0.000000537 12 6 0.000000043 -0.000000621 0.000000454 13 6 0.000000025 -0.000000039 -0.000000136 14 6 0.000000204 0.000000354 -0.000001078 15 6 0.000000310 -0.000000288 -0.000000778 16 6 0.000000083 -0.000000573 -0.000000159 17 6 -0.000000084 0.000000489 0.000000124 18 6 0.000000083 -0.000000190 -0.000000706 19 6 0.000000059 -0.000000572 -0.000000204 20 6 -0.000000096 0.000000500 0.000000094 21 6 -0.000000232 -0.000000858 0.000001376 22 6 0.000000251 -0.000000899 -0.000000580 23 6 0.000000097 -0.000000006 -0.000000081 24 6 0.000000114 0.000000133 -0.000000421 25 6 -0.000000412 -0.000000055 0.000001972 26 6 0.000000245 -0.000000081 -0.000000497 27 6 -0.000000028 0.000000760 -0.000000330 28 6 0.000000019 0.000000289 -0.000000495 29 6 0.000000034 0.000001066 0.000000003 30 6 -0.000000018 0.000000862 -0.000000186 31 6 -0.000000276 0.000001167 0.000000025 32 1 0.000000275 -0.000000592 -0.000000813 33 1 -0.000000059 -0.000000537 0.000000525 34 1 0.000000047 -0.000001018 0.000000312 35 1 0.000000078 0.000000746 -0.000000908 36 1 0.000000170 0.000000454 -0.000001097 37 1 0.000000263 0.000000246 -0.000001538 38 1 -0.000000192 0.000000553 0.000000639 39 1 -0.000000123 0.000000900 0.000000212 40 1 0.000000176 -0.000000987 -0.000000293 41 1 -0.000000136 0.000000931 0.000000167 42 1 -0.000000096 -0.000001331 0.000001271 43 1 0.000000360 -0.000001177 -0.000000699 44 1 -0.000000467 0.000000265 0.000002244 45 1 0.000000177 -0.000000569 -0.000000617 46 1 -0.000000073 0.000000885 -0.000000141 47 1 0.000000044 0.000000067 -0.000000427 48 1 -0.000000211 0.000001523 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000043 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.68D-11 DEPred=-4.77D-12 R=-5.62D+00 Trust test=-5.62D+00 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.28911800D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 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3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.171246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798329 2.573590 2 9 0 -3.572329 -1.095918 1.759666 3 9 0 -7.055162 -1.116399 -1.391835 4 8 0 -0.881664 0.251770 -1.296562 5 7 0 -2.100864 2.061811 0.695107 6 7 0 1.546230 -1.029833 0.246294 7 7 0 -1.783323 2.763936 -0.428277 8 7 0 -3.431124 3.812774 0.715494 9 7 0 8.647343 1.037869 -1.643447 10 6 0 -1.568007 -0.225720 -0.156628 11 6 0 -0.895568 -1.586824 0.253537 12 6 0 -1.421191 0.808179 0.996144 13 6 0 -3.056807 -0.467985 -0.479438 14 6 0 -0.814545 -2.554457 -0.941478 15 6 0 0.474558 -1.415538 0.869723 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549152 -0.280402 -1.777047 18 6 0 2.658455 -1.001100 1.070190 19 6 0 -5.327562 -1.112583 0.206100 20 6 0 -4.888648 -0.493071 -2.102011 21 6 0 -3.084929 2.704280 1.356089 22 6 0 2.416299 -1.385633 2.367683 23 6 0 -5.756779 -0.905720 -1.099522 24 6 0 3.951663 -0.572755 0.506306 25 6 0 -2.611853 3.799156 -0.368132 26 6 0 5.139243 -0.613965 1.258932 27 6 0 4.010818 -0.107332 -0.819329 28 6 0 6.345893 -0.201118 0.711885 29 6 0 5.213357 0.307387 -1.376624 30 6 0 6.392706 0.264627 -0.614119 31 6 0 7.636227 0.691118 -1.182600 32 1 0 -1.540982 -2.026103 1.019272 33 1 0 -0.359507 1.019330 1.139408 34 1 0 -1.841211 0.425649 1.925557 35 1 0 -0.158878 -2.148433 -1.712448 36 1 0 -1.805014 -2.721174 -1.371828 37 1 0 -0.415314 -3.518358 -0.614491 38 1 0 -1.052802 1.212442 -1.364464 39 1 0 -2.850140 0.033528 -2.542588 40 1 0 -6.007878 -1.435814 0.984252 41 1 0 -5.258278 -0.344614 -3.109980 42 1 0 -3.504670 2.338138 2.282338 43 1 0 3.104593 -1.445436 3.197560 44 1 0 -2.617165 4.566076 -1.130032 45 1 0 5.127232 -0.977022 2.281008 46 1 0 3.098155 -0.075248 -1.402132 47 1 0 7.255150 -0.238535 1.301772 48 1 0 5.246854 0.665906 -2.399695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674962 4.289110 6.324004 0.000000 5 N 5.155356 3.642767 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149219 4.802186 7 N 6.021774 4.783943 6.616474 2.806757 1.362279 8 N 7.242198 5.020507 6.470798 4.819633 2.199063 9 N 9.388164 12.862917 15.851588 9.567668 11.047228 10 C 3.913736 2.906327 5.694551 1.413687 2.498438 11 C 2.854354 3.110380 6.392898 2.404876 3.867850 12 C 3.743288 2.972532 6.414676 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419979 2.829399 5.063888 15 C 1.768499 4.155893 7.867706 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506996 17 C 6.304471 3.629593 3.624828 2.762167 3.700682 18 C 2.554217 6.269533 10.021438 4.438879 5.672145 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154450 4.703513 21 C 6.040743 3.852524 6.157225 4.231517 1.348350 22 C 1.725421 6.026382 10.193872 5.194645 5.923440 23 C 7.528236 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645592 11.182517 5.224100 6.603761 25 C 7.163257 5.423263 6.704747 4.054563 2.099989 26 C 4.729097 8.739251 12.489296 6.597830 7.739304 27 C 4.998043 8.070480 11.126630 4.928802 6.659681 28 C 6.106560 10.013473 13.596016 7.515088 8.744646 29 C 6.318790 9.433656 12.350868 6.095801 7.801788 30 C 6.798242 10.333821 13.540946 7.306323 8.779787 31 C 8.226543 11.725279 14.803641 8.529976 10.010770 32 H 2.780858 2.353678 6.086640 3.314587 4.138791 33 H 3.351899 3.896309 7.469961 2.606865 2.077617 34 H 3.478418 2.310727 6.369324 3.366453 2.063602 35 H 4.396069 4.981467 6.980445 2.540936 5.224346 36 H 4.792159 3.946026 5.489968 3.113942 5.218880 37 H 3.806424 4.633744 7.103608 3.859607 5.974481 38 H 5.276014 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339895 3.893330 40 H 6.955274 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498986 42 H 5.943785 3.474263 6.167606 4.903225 2.136897 43 H 2.457793 6.838932 11.153090 6.242426 6.757206 44 H 8.098453 6.428131 7.214907 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100406 7.999685 46 H 4.926665 7.452121 10.206564 3.994628 5.999603 47 H 6.805867 10.871020 14.588049 8.555669 9.653736 48 H 7.141063 9.908698 12.471246 6.240765 8.094153 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642121 12.615628 0.000000 10 C 3.241514 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474147 4.460143 11.857894 1.542539 14 C 3.050990 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359460 4.739072 12.953580 2.585484 17 C 5.533396 3.768996 4.793827 12.268259 2.560017 18 C 1.384441 6.012511 7.770596 6.883894 4.468700 19 C 6.874408 5.290696 5.302367 14.259848 3.879737 20 C 6.870976 4.801305 5.348178 13.630008 3.857804 21 C 6.051684 2.209457 1.326262 12.223762 3.629637 22 C 2.320325 6.532468 7.996594 7.796695 4.857184 23 C 7.427016 5.450257 5.564812 14.544832 4.347098 24 C 2.462242 6.700523 8.589655 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662789 4.163409 26 C 3.756078 7.885354 9.661394 4.843462 6.865984 27 C 2.839147 6.478362 8.550171 4.846444 5.619295 28 C 4.892883 8.727867 10.568889 3.518430 7.961453 29 C 4.227273 7.475796 9.559903 3.520946 6.910823 30 C 5.089623 8.551522 10.529238 2.596307 7.988910 31 C 6.487794 9.674373 11.654774 1.164033 9.306510 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937440 2.743818 4.173471 9.426981 2.165717 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827602 5.330975 7.220699 9.365192 2.846585 36 H 4.087761 5.565716 7.049371 11.111074 2.785710 37 H 3.283499 6.432211 8.038001 10.195573 3.518495 38 H 3.791742 1.953776 4.091988 9.705726 1.947464 39 H 5.313819 3.614352 5.023479 11.576238 2.721007 40 H 7.600918 6.122092 5.853167 15.093026 4.741139 41 H 7.618099 5.378656 5.937729 14.050918 4.728058 42 H 6.403147 3.239101 2.152896 12.836429 4.033930 43 H 3.363211 7.399812 8.747858 7.766868 5.879751 44 H 7.109313 2.106054 2.153127 11.815287 5.000956 45 H 4.119032 8.312085 9.931688 5.643785 7.164687 46 H 2.457034 5.730462 7.888761 5.664870 4.831872 47 H 5.859347 9.679974 11.443482 3.498817 8.942884 48 H 4.855039 7.596815 9.742406 3.503369 7.229707 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661122 1.400493 3.653434 4.948148 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457548 4.424164 2.458007 4.874758 5.847801 20 C 4.763360 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091763 5.111417 2.804633 5.212388 6.554952 24 C 4.958616 5.569065 7.078228 5.360966 3.596195 25 C 5.686905 3.496408 4.291721 6.627777 6.184759 26 C 6.194853 6.717949 8.379646 6.637386 4.749030 27 C 5.235700 5.800071 7.084978 5.411790 4.131517 28 C 7.387084 7.837543 9.481626 7.716455 5.997692 29 C 6.600335 7.063855 8.354744 6.686935 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316515 10.778633 9.055796 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894176 2.133264 3.661266 4.979686 40 H 5.166475 5.106206 3.433351 5.650709 6.483479 41 H 5.647086 5.736936 3.432412 5.415955 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347584 7.024064 45 H 6.384090 6.907942 8.652033 6.940996 4.881741 46 H 4.579949 5.191981 6.236118 4.654880 3.720345 47 H 8.327717 8.744593 10.467177 8.689973 6.895537 48 H 7.060012 7.484303 8.597900 7.016957 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352053 6.840910 4.573873 5.043303 22 C 6.693527 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474392 9.299761 9.217417 25 C 4.956727 4.416601 7.272371 5.641807 5.158812 26 C 9.162218 9.209595 2.517896 10.531433 10.576821 27 C 8.138303 7.622357 2.489576 9.448142 8.999698 28 C 10.356827 10.203577 3.790191 11.719904 11.585256 29 C 9.459662 8.791325 3.771811 10.753246 10.159597 30 C 10.498892 10.024470 4.287609 11.829377 11.404248 31 C 11.845393 11.243217 5.719867 13.162130 12.614282 32 H 2.750440 3.860003 4.323019 3.979191 4.826952 33 H 4.150026 4.513186 3.632496 5.486136 5.771245 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871391 4.122720 5.609733 5.026202 36 H 3.396505 3.027142 5.370724 4.181599 3.873811 37 H 4.567155 4.653691 4.315414 5.530941 5.601410 38 H 4.050256 2.937784 4.959913 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168398 8.976607 3.404551 1.083821 42 H 3.727555 4.830873 7.113644 4.420540 5.399412 43 H 7.614369 8.389061 2.218598 8.953260 9.637653 44 H 5.848152 4.977507 7.979135 6.432625 5.630217 45 H 9.289890 9.603787 2.749821 10.659566 10.943624 46 H 7.373704 6.661032 2.676363 8.640324 8.028290 47 H 11.289499 11.234492 4.665269 12.660533 12.614371 48 H 9.794321 8.868648 4.638838 11.035011 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118682 8.891065 0.000000 24 C 7.808631 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934607 0.000000 26 C 8.868889 3.039609 11.152162 1.406588 9.066557 27 C 7.936450 3.785973 9.804177 1.406209 7.702208 28 C 9.889224 4.425659 12.257746 2.431607 9.869643 29 C 9.059490 4.970884 11.040484 2.431449 8.628060 30 C 9.982945 5.237014 12.215372 2.813406 9.676543 31 C 11.200043 6.645680 13.488121 4.245679 10.739944 32 H 4.987358 4.229478 4.849484 5.704778 6.083197 33 H 3.211531 3.872674 6.152168 4.639153 3.882418 34 H 2.657685 4.647860 5.123995 6.047186 4.151559 35 H 6.444107 4.884759 5.766845 4.929725 6.572525 36 H 6.206067 5.795438 4.357347 6.425140 6.646285 37 H 7.052039 4.632484 5.965935 5.385467 7.644049 38 H 3.708980 5.719579 5.165676 5.633061 3.180315 39 H 4.731567 7.338948 3.378339 7.478493 4.354882 40 H 5.081562 8.537163 2.164755 10.008285 6.384891 41 H 5.827948 9.486182 2.145993 9.897100 5.629576 42 H 1.080824 6.995115 5.199191 8.199054 3.155421 43 H 7.676024 1.079824 9.863068 2.953294 8.538012 44 H 3.141000 8.543572 6.308618 8.499099 1.081058 45 H 9.046936 2.742925 11.397138 2.166786 9.472236 46 H 7.318750 4.048895 8.898939 2.148982 6.977418 47 H 10.750830 5.085910 13.248458 3.414307 10.791166 48 H 9.363733 5.911747 11.191085 3.414182 8.700792 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101102 7.537014 8.417767 33 H 5.737437 4.919935 6.828957 6.155818 7.016895 34 H 7.088858 6.485731 8.300271 7.790077 8.618193 35 H 6.265284 4.727592 7.209818 5.916480 7.067704 36 H 7.719063 6.400104 8.782359 7.643934 8.757383 37 H 6.542042 5.591753 7.647044 6.848292 7.788460 38 H 6.968456 5.261105 7.813454 6.331194 7.543007 39 H 8.871361 7.075466 9.757750 8.151960 9.444713 40 H 11.180751 10.266063 12.418306 11.598646 12.618271 41 H 11.281329 9.550892 12.218185 10.634132 11.930882 42 H 9.191273 8.490184 10.293092 9.670364 10.518886 43 H 2.930772 4.329799 4.270004 5.333145 5.316474 44 H 9.628180 8.115876 10.317714 8.917080 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977622 2.631079 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495093 39 H 10.594616 4.317734 4.553257 4.597392 3.562721 40 H 13.977864 4.505867 6.160836 4.659637 6.480032 41 H 13.078830 5.804862 6.626885 6.134027 5.586657 42 H 11.782956 4.949546 3.596887 2.559688 6.876188 43 H 6.654801 5.163668 4.723457 5.438743 5.937393 44 H 10.961301 7.016730 4.777739 5.204024 7.174052 45 H 4.590678 6.867140 5.949200 7.117094 6.727768 46 H 4.607560 5.584857 4.428652 5.976767 3.873327 47 H 2.679847 8.980375 7.719559 9.141883 8.228065 48 H 2.681615 8.062937 6.639385 8.306996 6.133087 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170387 4.718244 2.451172 0.000000 40 H 4.986716 6.178167 6.089541 4.956700 0.000000 41 H 4.538088 6.305110 4.812202 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386979 4.711029 43 H 6.827229 5.587351 6.720142 8.402112 9.377417 44 H 7.336353 8.394761 3.707972 4.753271 7.210396 45 H 8.027535 6.749972 7.501735 9.376927 11.219748 46 H 5.571617 4.981953 4.346264 6.057615 9.511352 47 H 9.767200 8.559516 8.845123 10.815267 13.320743 48 H 7.890353 7.263275 6.407501 8.122908 11.938899 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916972 4.170808 9.359746 0.000000 45 H 11.718426 9.246622 2.269482 10.116166 0.000000 46 H 8.533422 7.937069 4.799440 7.367552 4.300682 47 H 13.268786 11.107406 4.719931 11.245469 2.456074 48 H 10.577498 10.065136 6.354235 8.869395 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061170925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2410 727. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000001060 -0.000000734 2 9 0.000000232 -0.000001106 -0.000000332 3 9 0.000000055 -0.000000005 -0.000000092 4 8 -0.000000054 0.000000582 0.000000213 5 7 -0.000000130 -0.000000545 0.000000935 6 7 0.000000409 0.000000157 -0.000000692 7 7 -0.000000307 0.000000007 0.000001534 8 7 -0.000000379 -0.000000596 0.000001960 9 7 -0.000000093 0.000001545 0.000000026 10 6 -0.000000022 0.000000018 -0.000000088 11 6 0.000000097 -0.000000234 -0.000000744 12 6 -0.000000123 -0.000000527 0.000000523 13 6 -0.000000011 -0.000000084 0.000000157 14 6 0.000000128 0.000000349 -0.000001052 15 6 -0.000000007 -0.000000439 -0.000000421 16 6 0.000000112 -0.000000575 -0.000000151 17 6 -0.000000070 0.000000473 0.000000056 18 6 0.000000181 -0.000000337 -0.000000337 19 6 0.000000156 -0.000000571 -0.000000174 20 6 -0.000000034 0.000000523 0.000000044 21 6 -0.000000129 -0.000000922 0.000001508 22 6 0.000000214 -0.000000809 -0.000000834 23 6 -0.000000097 -0.000000042 -0.000000064 24 6 0.000000027 0.000000111 -0.000000407 25 6 -0.000000300 -0.000000085 0.000001765 26 6 -0.000000018 -0.000000152 -0.000000468 27 6 -0.000000051 0.000000693 -0.000000098 28 6 0.000000090 0.000000214 -0.000000291 29 6 -0.000000208 0.000001114 -0.000000174 30 6 -0.000000026 0.000000854 -0.000000174 31 6 -0.000000146 0.000001204 -0.000000019 32 1 0.000000154 -0.000000610 -0.000000772 33 1 -0.000000014 -0.000000569 0.000000517 34 1 0.000000063 -0.000001065 0.000000351 35 1 0.000000121 0.000000767 -0.000000935 36 1 0.000000158 0.000000459 -0.000001089 37 1 0.000000291 0.000000231 -0.000001510 38 1 -0.000000184 0.000000479 0.000000652 39 1 -0.000000168 0.000000881 0.000000191 40 1 0.000000162 -0.000000981 -0.000000308 41 1 -0.000000134 0.000000934 0.000000145 42 1 -0.000000096 -0.000001371 0.000001274 43 1 0.000000180 -0.000001162 -0.000000861 44 1 -0.000000481 0.000000291 0.000002227 45 1 0.000000210 -0.000000578 -0.000000728 46 1 -0.000000086 0.000000927 -0.000000158 47 1 0.000000098 0.000000044 -0.000000443 48 1 -0.000000181 0.000001568 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000048 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.87D-11 DEPred=-1.17D-11 R=-4.15D+00 Trust test=-4.15D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.69233048D-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= 1.45795137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -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 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.244689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798308 2.573599 2 9 0 -3.572326 -1.095909 1.759669 3 9 0 -7.055159 -1.116417 -1.391831 4 8 0 -0.881664 0.251769 -1.296564 5 7 0 -2.100868 2.061816 0.695097 6 7 0 1.546231 -1.029831 0.246297 7 7 0 -1.783329 2.763936 -0.428290 8 7 0 -3.431132 3.812776 0.715476 9 7 0 8.647346 1.037866 -1.643444 10 6 0 -1.568006 -0.225717 -0.156629 11 6 0 -0.895567 -1.586819 0.253543 12 6 0 -1.421193 0.808186 0.996139 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814542 -2.554457 -0.941468 15 6 0 0.474558 -1.415529 0.869729 16 6 0 -3.985489 -0.887743 0.477580 17 6 0 -3.549152 -0.280412 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327560 -1.112587 0.206104 20 6 0 -4.888648 -0.493087 -2.102011 21 6 0 -3.084934 2.704286 1.356076 22 6 0 2.416298 -1.385617 2.367690 23 6 0 -5.756777 -0.905732 -1.099519 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611862 3.799154 -0.368150 26 6 0 5.139255 -0.614027 1.258914 27 6 0 4.010809 -0.107276 -0.819307 28 6 0 6.345906 -0.201180 0.711867 29 6 0 5.213348 0.307443 -1.376602 30 6 0 6.392708 0.264625 -0.614116 31 6 0 7.636229 0.691115 -1.182597 32 1 0 -1.540982 -2.026094 1.019278 33 1 0 -0.359509 1.019340 1.139401 34 1 0 -1.841211 0.425659 1.925553 35 1 0 -0.158876 -2.148437 -1.712440 36 1 0 -1.805011 -2.721178 -1.371819 37 1 0 -0.415311 -3.518356 -0.614477 38 1 0 -1.052805 1.212441 -1.364471 39 1 0 -2.850142 0.033514 -2.542592 40 1 0 -6.007875 -1.435815 0.984258 41 1 0 -5.258278 -0.344638 -3.109981 42 1 0 -3.504673 2.338147 2.282327 43 1 0 3.104590 -1.445408 3.197569 44 1 0 -2.617176 4.566071 -1.130054 45 1 0 5.127252 -0.977135 2.280971 46 1 0 3.098138 -0.075147 -1.402095 47 1 0 7.255171 -0.238646 1.301737 48 1 0 5.246837 0.666007 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457578 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674961 4.289109 6.324006 0.000000 5 N 5.155352 3.642764 6.245113 2.954563 0.000000 6 N 2.575861 5.338004 8.756419 3.149222 4.802190 7 N 6.021771 4.783940 6.616476 2.806757 1.362279 8 N 7.242193 5.020504 6.470801 4.819633 2.199063 9 N 9.388163 12.862914 15.851590 9.567670 11.047233 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392895 2.404876 3.867849 12 C 3.743284 2.972529 6.414677 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948432 14 C 3.922591 4.126606 6.419975 2.829400 5.063887 15 C 1.768499 4.155889 7.867704 3.051565 4.330732 16 C 5.261365 1.363008 3.601369 3.752307 3.506994 17 C 6.304469 3.629592 3.624829 2.762169 3.700684 18 C 2.554216 6.269530 10.021437 4.438881 5.672150 19 C 6.561744 2.344075 2.353298 4.887276 4.552745 20 C 7.443156 4.124157 2.363614 4.154452 4.703515 21 C 6.040738 3.852521 6.157228 4.231517 1.348350 22 C 1.725421 6.026378 10.193869 5.194646 5.923440 23 C 7.528232 3.603187 1.347453 5.014516 5.039114 24 C 4.000362 7.645589 11.182516 5.224103 6.603768 25 C 7.163254 5.423260 6.704749 4.054562 2.099989 26 C 4.729097 8.739257 12.489299 6.597843 7.739341 27 C 4.998041 8.070468 11.126626 4.928791 6.659653 28 C 6.106560 10.013478 13.596020 7.515100 8.744679 29 C 6.318788 9.433645 12.350866 6.095792 7.801764 30 C 6.798241 10.333818 13.540947 7.306325 8.779793 31 C 8.226542 11.725276 14.803643 8.529978 10.010775 32 H 2.780860 2.353674 6.086634 3.314587 4.138789 33 H 3.351896 3.896306 7.469962 2.606864 2.077617 34 H 3.478412 2.310724 6.369325 3.366453 2.063602 35 H 4.396071 4.981466 6.980443 2.540938 5.224347 36 H 4.792161 3.946026 5.489965 3.113944 5.218879 37 H 3.806427 4.633742 7.103603 3.859608 5.974480 38 H 5.276013 4.629980 6.438369 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893334 40 H 6.955268 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774823 5.498989 42 H 5.943778 3.474260 6.167609 4.903225 2.136897 43 H 2.457793 6.838926 11.153086 6.242425 6.757202 44 H 8.098450 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715992 12.724780 7.100425 7.999746 46 H 4.926662 7.452100 10.206557 3.994601 5.999541 47 H 6.805867 10.871030 14.588055 8.555686 9.653787 48 H 7.141062 9.908682 12.471242 6.240748 8.094106 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642128 12.615635 0.000000 10 C 3.241516 3.009683 4.532243 10.400033 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474145 4.460142 11.857895 1.542538 14 C 3.050988 5.430212 7.080513 10.145190 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953580 2.585483 17 C 5.533398 3.768997 4.793829 12.268263 2.560017 18 C 1.384441 6.012518 7.770602 6.883894 4.468702 19 C 6.874407 5.290695 5.302367 14.259848 3.879736 20 C 6.870976 4.801307 5.348181 13.630012 3.857804 21 C 6.051688 2.209457 1.326262 12.223767 3.629637 22 C 2.320325 6.532470 7.996595 7.796693 4.857184 23 C 7.427015 5.450258 5.564814 14.544834 4.347098 24 C 2.462241 6.700532 8.589663 5.409710 5.570161 25 C 6.402060 1.327313 1.358541 11.662798 4.163408 26 C 3.756076 7.885395 9.661441 4.843463 6.865996 27 C 2.839149 6.478332 8.550138 4.846444 5.619284 28 C 4.892882 8.727905 10.568932 3.518430 7.961463 29 C 4.227274 7.475770 9.559874 3.520947 6.910815 30 C 5.089623 8.551530 10.529246 2.596307 7.988911 31 C 6.487794 9.674381 11.654782 1.164033 9.306511 32 H 3.334805 5.009848 6.144702 10.967222 2.150546 33 H 2.937444 2.743818 4.173472 9.426983 2.165717 34 H 4.051310 3.318353 3.932518 11.096052 2.198731 35 H 2.827600 5.330975 7.220699 9.365192 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283495 6.432211 8.038001 10.195571 3.518495 38 H 3.791747 1.953775 4.091988 9.705732 1.947463 39 H 5.313822 3.614355 5.023482 11.576244 2.721009 40 H 7.600916 6.122090 5.853166 15.093025 4.741138 41 H 7.618100 5.378659 5.937733 14.050923 4.728058 42 H 6.403150 3.239100 2.152896 12.836432 4.033929 43 H 3.363211 7.399810 8.747854 7.766865 5.879749 44 H 7.109319 2.106054 2.153128 11.815298 5.000955 45 H 4.119027 8.312151 9.931765 5.643786 7.164706 46 H 2.457038 5.730394 7.888690 5.664870 4.831849 47 H 5.859345 9.680030 11.443548 3.498818 8.942900 48 H 4.855041 7.596765 9.742349 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117803 1.398045 3.853121 4.508254 17 C 3.587689 3.661124 1.400493 3.653432 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457545 4.424164 2.458007 4.874755 5.847798 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091760 5.111418 2.804633 5.212385 6.554950 24 C 4.958615 5.569069 7.078230 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717977 8.379655 6.637368 4.749028 27 C 5.235702 5.800048 7.084971 5.411805 4.131518 28 C 7.387082 7.837567 9.481634 7.716440 5.997691 29 C 6.600336 7.063836 8.354738 6.686948 5.520033 30 C 7.569651 7.996588 9.478828 7.745892 6.328445 31 C 8.946677 9.316517 10.778635 9.055795 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772362 39 H 3.776799 3.894179 2.133264 3.661264 4.979687 40 H 5.166472 5.106205 3.433351 5.650706 6.483476 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514317 7.241446 5.806997 3.512378 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384084 6.907988 8.652046 6.940964 4.881737 46 H 4.579953 5.191932 6.236101 4.654914 3.720347 47 H 8.327714 8.744629 10.467190 8.689950 6.895535 48 H 7.060016 7.484268 8.597888 7.016981 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352056 6.840914 4.573874 5.043307 22 C 6.693525 7.347580 1.374770 8.044522 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846109 1.474391 9.299760 9.217418 25 C 4.956724 4.416602 7.272378 5.641806 5.158814 26 C 9.162225 9.209603 2.517896 10.531438 10.576827 27 C 8.138294 7.622353 2.489575 9.448135 8.999695 28 C 10.356833 10.203585 3.790191 11.719908 11.585263 29 C 9.459655 8.791322 3.771811 10.753240 10.159595 30 C 10.498892 10.024473 4.287608 11.829376 11.404251 31 C 11.845393 11.243220 5.719866 13.162130 12.614286 32 H 2.750436 3.859999 4.323019 3.979186 4.826948 33 H 4.150025 4.513187 3.632500 5.486135 5.771246 34 H 2.901652 4.138219 4.797319 4.180590 5.133443 35 H 4.585685 3.871391 4.122718 5.609732 5.026201 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567153 4.653688 4.315410 5.530938 5.601407 38 H 4.050255 2.937785 4.959919 5.113315 4.262215 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399416 43 H 7.614365 8.389059 2.218597 8.953255 9.637651 44 H 5.848150 4.977508 7.979143 6.432624 5.630219 45 H 9.289901 9.603798 2.749820 10.659574 10.943632 46 H 7.373688 6.661021 2.676362 8.640311 8.028282 47 H 11.289509 11.234504 4.665268 12.660541 12.614380 48 H 9.794309 8.868641 4.638837 11.035002 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118684 8.891062 0.000000 24 C 7.808638 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706256 7.934617 0.000000 26 C 8.868930 3.039611 11.152167 1.406588 9.066604 27 C 7.936419 3.785970 9.804173 1.406209 7.702176 28 C 9.889261 4.425659 12.257751 2.431607 9.869687 29 C 9.059463 4.970882 11.040481 2.431449 8.628032 30 C 9.982951 5.237013 12.215373 2.813405 9.676553 31 C 11.200048 6.645679 13.488123 4.245679 10.739954 32 H 4.987356 4.229479 4.849479 5.704778 6.083195 33 H 3.211531 3.872675 6.152168 4.639158 3.882418 34 H 2.657685 4.647858 5.123995 6.047189 4.151559 35 H 6.444108 4.884759 5.766844 4.929722 6.572526 36 H 6.206067 5.795438 4.357344 6.425138 6.646284 37 H 7.052038 4.632484 5.965931 5.385462 7.644048 38 H 3.708980 5.719581 5.165677 5.633068 3.180315 39 H 4.731571 7.338950 3.378339 7.478497 4.354884 40 H 5.081562 8.537159 2.164755 10.008283 6.384889 41 H 5.827952 9.486181 2.145993 9.897102 5.629580 42 H 1.080824 6.995113 5.199193 8.199059 3.155421 43 H 7.676019 1.079824 9.863065 2.953293 8.538010 44 H 3.141001 8.543574 6.308618 8.499111 1.081058 45 H 9.047005 2.742928 11.397145 2.166785 9.472311 46 H 7.318684 4.048891 8.898930 2.148982 6.977346 47 H 10.750887 5.085911 13.248466 3.414307 10.791232 48 H 9.363681 5.911744 11.191080 3.414182 8.700735 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737471 4.919907 6.828985 6.155794 7.016897 34 H 7.088883 6.485709 8.300292 7.790058 8.618194 35 H 6.265265 4.727610 7.209802 5.916495 7.067703 36 H 7.719046 6.400119 8.782345 7.643947 8.757381 37 H 6.542012 5.591776 7.647018 6.848311 7.788457 38 H 6.968482 5.261088 7.813477 6.331180 7.543013 39 H 8.871370 7.075463 9.757760 8.151959 9.444718 40 H 11.180754 10.266055 12.418310 11.598640 12.618270 41 H 11.281335 9.550891 12.218191 10.634132 11.930885 42 H 9.191311 8.490153 10.293126 9.670337 10.518889 43 H 2.930775 4.329795 4.270005 5.333140 5.316472 44 H 9.628230 8.115844 10.317761 8.917052 9.997332 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631077 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040745 2.504036 4.731509 4.558131 1.775899 37 H 9.103280 2.482567 4.865171 4.903081 1.774249 38 H 8.706559 4.050764 2.605249 3.473452 3.495095 39 H 10.594622 4.317732 4.553260 4.597395 3.562720 40 H 13.977864 4.505861 6.160835 4.659636 6.480031 41 H 13.078835 5.804858 6.626887 6.134029 5.586656 42 H 11.782959 4.949543 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723454 5.438738 5.937394 44 H 10.961313 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949256 7.117137 6.727736 46 H 4.607560 5.584862 4.428592 5.976723 3.873368 47 H 2.679847 8.980371 7.719601 9.141915 8.228041 48 H 2.681615 8.062941 6.639345 8.306963 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718243 2.451174 0.000000 40 H 4.986714 6.178163 6.089541 4.956700 0.000000 41 H 4.538084 6.305106 4.812204 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711028 43 H 6.827230 5.587352 6.720142 8.402112 9.377412 44 H 7.336352 8.394760 3.707971 4.753274 7.210395 45 H 8.027505 6.749920 7.501773 9.376939 11.219755 46 H 5.571649 4.982003 4.346220 6.057605 9.511339 47 H 9.767178 8.559478 8.845156 10.815280 13.320750 48 H 7.890377 7.263311 6.407471 8.122903 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670419 0.000000 44 H 5.916975 4.170808 9.359744 0.000000 45 H 11.718433 9.246688 2.269492 10.116244 0.000000 46 H 8.533417 7.937007 4.799434 7.367478 4.300682 47 H 13.268795 11.107460 4.719934 11.245539 2.456075 48 H 10.577496 10.065087 6.354230 8.869335 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062653921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3092 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000208 -0.000001124 -0.000000870 2 9 0.000000124 -0.000001134 -0.000000162 3 9 -0.000000010 -0.000000003 -0.000000108 4 8 -0.000000145 0.000000414 0.000000195 5 7 -0.000000187 -0.000000442 0.000001223 6 7 -0.000000206 -0.000000102 -0.000000372 7 7 -0.000000269 0.000000040 0.000001273 8 7 -0.000000272 -0.000000651 0.000001943 9 7 -0.000000292 0.000001472 0.000000120 10 6 0.000000003 -0.000000159 0.000000142 11 6 0.000000172 -0.000000172 -0.000000550 12 6 0.000000034 -0.000000607 0.000000433 13 6 0.000000044 -0.000000034 -0.000000206 14 6 0.000000219 0.000000353 -0.000001091 15 6 0.000000323 -0.000000275 -0.000000797 16 6 0.000000071 -0.000000564 -0.000000214 17 6 -0.000000076 0.000000490 0.000000160 18 6 0.000000071 -0.000000179 -0.000000678 19 6 0.000000031 -0.000000574 -0.000000209 20 6 -0.000000110 0.000000492 0.000000110 21 6 -0.000000196 -0.000000912 0.000001331 22 6 0.000000243 -0.000000913 -0.000000567 23 6 0.000000144 0.000000002 -0.000000081 24 6 0.000000148 0.000000132 -0.000000408 25 6 -0.000000398 -0.000000058 0.000001974 26 6 0.000000246 -0.000000075 -0.000000514 27 6 -0.000000054 0.000000758 -0.000000340 28 6 -0.000000023 0.000000264 -0.000000443 29 6 0.000000005 0.000001058 -0.000000003 30 6 -0.000000067 0.000000844 -0.000000154 31 6 -0.000000090 0.000001234 -0.000000064 32 1 0.000000303 -0.000000598 -0.000000807 33 1 -0.000000048 -0.000000530 0.000000530 34 1 0.000000049 -0.000001011 0.000000309 35 1 0.000000073 0.000000747 -0.000000904 36 1 0.000000174 0.000000455 -0.000001096 37 1 0.000000260 0.000000244 -0.000001539 38 1 -0.000000190 0.000000567 0.000000631 39 1 -0.000000114 0.000000903 0.000000218 40 1 0.000000180 -0.000000988 -0.000000289 41 1 -0.000000138 0.000000930 0.000000167 42 1 -0.000000107 -0.000001317 0.000001281 43 1 0.000000370 -0.000001172 -0.000000705 44 1 -0.000000472 0.000000269 0.000002248 45 1 0.000000180 -0.000000577 -0.000000611 46 1 -0.000000072 0.000000897 -0.000000142 47 1 0.000000067 0.000000062 -0.000000430 48 1 -0.000000206 0.000001544 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000636 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 0.000000045 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -6.32D-11 DEPred=-1.24D-11 R= 5.08D+00 Trust test= 5.08D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.13316283D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 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0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.003769D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798323 2.573594 2 9 0 -3.572331 -1.095915 1.759667 3 9 0 -7.055160 -1.116403 -1.391838 4 8 0 -0.881664 0.251768 -1.296561 5 7 0 -2.100864 2.061813 0.695104 6 7 0 1.546230 -1.029833 0.246296 7 7 0 -1.783323 2.763936 -0.428281 8 7 0 -3.431125 3.812775 0.715487 9 7 0 8.647342 1.037870 -1.643448 10 6 0 -1.568007 -0.225720 -0.156627 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421192 0.808180 0.996144 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554458 -0.941472 15 6 0 0.474558 -1.415536 0.869726 16 6 0 -3.985492 -0.887744 0.477578 17 6 0 -3.549151 -0.280406 -1.777047 18 6 0 2.658456 -1.001098 1.070192 19 6 0 -5.327563 -1.112583 0.206099 20 6 0 -4.888646 -0.493076 -2.102013 21 6 0 -3.084930 2.704282 1.356084 22 6 0 2.416299 -1.385628 2.367686 23 6 0 -5.756778 -0.905723 -1.099524 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611854 3.799155 -0.368138 26 6 0 5.139247 -0.613987 1.258925 27 6 0 4.010814 -0.107312 -0.819321 28 6 0 6.345897 -0.201139 0.711877 29 6 0 5.213352 0.307408 -1.376617 30 6 0 6.392705 0.264628 -0.614119 31 6 0 7.636226 0.691119 -1.182601 32 1 0 -1.540982 -2.026101 1.019277 33 1 0 -0.359508 1.019332 1.139407 34 1 0 -1.841212 0.425652 1.925557 35 1 0 -0.158878 -2.148436 -1.712443 36 1 0 -1.805014 -2.721177 -1.371823 37 1 0 -0.415313 -3.518359 -0.614484 38 1 0 -1.052802 1.212440 -1.364465 39 1 0 -2.850138 0.033523 -2.542588 40 1 0 -6.007879 -1.435813 0.984251 41 1 0 -5.258275 -0.344622 -3.109983 42 1 0 -3.504672 2.338142 2.282334 43 1 0 3.104593 -1.445427 3.197563 44 1 0 -2.617165 4.566075 -1.130039 45 1 0 5.127240 -0.977062 2.280994 46 1 0 3.098148 -0.075212 -1.402119 47 1 0 7.255157 -0.238573 1.301758 48 1 0 5.246846 0.665943 -2.399682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674961 4.289111 6.324004 0.000000 5 N 5.155356 3.642767 6.245113 2.954563 0.000000 6 N 2.575860 5.338008 8.756420 3.149218 4.802187 7 N 6.021773 4.783943 6.616475 2.806757 1.362279 8 N 7.242197 5.020507 6.470800 4.819633 2.199063 9 N 9.388164 12.862918 15.851586 9.567667 11.047227 10 C 3.913736 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110381 6.392898 2.404876 3.867850 12 C 3.743287 2.972532 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155895 7.867706 3.051563 4.330732 16 C 5.261370 1.363008 3.601370 3.752307 3.506996 17 C 6.304471 3.629593 3.624828 2.762166 3.700683 18 C 2.554217 6.269535 10.021438 4.438878 5.672146 19 C 6.561750 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154450 4.703514 21 C 6.040743 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026385 10.193873 5.194644 5.923440 23 C 7.528237 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645594 11.182516 5.224100 6.603762 25 C 7.163256 5.423263 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489297 6.597833 7.739316 27 C 4.998042 8.070478 11.126627 4.928796 6.659669 28 C 6.106560 10.013478 13.596016 7.515090 8.744656 29 C 6.318790 9.433654 12.350865 6.095796 7.801777 30 C 6.798241 10.333823 13.540945 7.306322 8.779787 31 C 8.226543 11.725280 14.803640 8.529975 10.010770 32 H 2.780859 2.353679 6.086640 3.314587 4.138791 33 H 3.351898 3.896309 7.469962 2.606865 2.077617 34 H 3.478417 2.310727 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980443 2.540936 5.224346 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806425 4.633745 7.103607 3.859607 5.974481 38 H 5.276013 4.629982 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339895 3.893331 40 H 6.955276 2.578506 2.616222 5.859020 5.251834 41 H 8.399981 5.207719 2.603164 4.774820 5.498987 42 H 5.943785 3.474263 6.167608 4.903225 2.136897 43 H 2.457794 6.838934 11.153091 6.242424 6.757205 44 H 8.098452 6.428131 7.214908 4.653272 3.141503 45 H 4.459626 8.715988 12.724778 7.100411 7.999706 46 H 4.926664 7.452115 10.206559 3.994616 5.999579 47 H 6.805867 10.871027 14.588051 8.555673 9.653753 48 H 7.141063 9.908694 12.471241 6.240757 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642120 12.615627 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474147 4.460144 11.857893 1.542538 14 C 3.050989 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538378 4.359460 4.739072 12.953580 2.585484 17 C 5.533395 3.768996 4.793828 12.268258 2.560016 18 C 1.384441 6.012512 7.770597 6.883894 4.468700 19 C 6.874408 5.290697 5.302368 14.259847 3.879737 20 C 6.870975 4.801305 5.348180 13.630006 3.857804 21 C 6.051685 2.209456 1.326262 12.223762 3.629637 22 C 2.320325 6.532468 7.996595 7.796694 4.857184 23 C 7.427015 5.450258 5.564814 14.544830 4.347098 24 C 2.462242 6.700524 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662787 4.163409 26 C 3.756077 7.885366 9.661409 4.843462 6.865988 27 C 2.839148 6.478348 8.550156 4.846444 5.619290 28 C 4.892883 8.727878 10.568901 3.518430 7.961456 29 C 4.227274 7.475783 9.559889 3.520946 6.910820 30 C 5.089623 8.551521 10.529238 2.596307 7.988910 31 C 6.487794 9.674372 11.654773 1.164033 9.306510 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937441 2.743818 4.173471 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198730 35 H 2.827601 5.330975 7.220698 9.365192 2.846585 36 H 4.087761 5.565717 7.049371 11.111074 2.785710 37 H 3.283497 6.432211 8.038002 10.195573 3.518495 38 H 3.791742 1.953776 4.091988 9.705725 1.947464 39 H 5.313817 3.614353 5.023480 11.576235 2.721007 40 H 7.600919 6.122092 5.853168 15.093026 4.741139 41 H 7.618098 5.378657 5.937731 14.050915 4.728058 42 H 6.403148 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399811 8.747857 7.766867 5.879750 44 H 7.109314 2.106054 2.153127 11.815285 5.000956 45 H 4.119030 8.312106 9.931714 5.643785 7.164693 46 H 2.457035 5.730434 7.888733 5.664870 4.831863 47 H 5.859346 9.679990 11.443503 3.498817 8.942889 48 H 4.855040 7.596793 9.742382 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117804 1.398046 3.853122 4.508258 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457548 4.424165 2.458007 4.874757 5.847801 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091763 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569066 7.078228 5.360965 3.596195 25 C 5.686905 3.496408 4.291721 6.627777 6.184759 26 C 6.194852 6.717959 8.379649 6.637380 4.749030 27 C 5.235701 5.800063 7.084975 5.411796 4.131518 28 C 7.387084 7.837551 9.481628 7.716450 5.997691 29 C 6.600335 7.063848 8.354741 6.686940 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316515 10.778632 9.055796 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260864 3.141264 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772359 39 H 3.776799 3.894176 2.133264 3.661265 4.979685 40 H 5.166476 5.106207 3.433352 5.650708 6.483480 41 H 5.647086 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649763 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024064 45 H 6.384088 6.907958 8.652037 6.940985 4.881740 46 H 4.579950 5.191963 6.236111 4.654892 3.720346 47 H 8.327716 8.744606 10.467181 8.689965 6.895536 48 H 7.060014 7.484290 8.597894 7.016966 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352054 6.840911 4.573874 5.043305 22 C 6.693529 7.347579 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846106 1.474392 9.299762 9.217415 25 C 4.956727 4.416601 7.272371 5.641808 5.158813 26 C 9.162222 9.209596 2.517896 10.531436 10.576822 27 C 8.138300 7.622353 2.489576 9.448139 8.999694 28 C 10.356830 10.203578 3.790191 11.719906 11.585256 29 C 9.459659 8.791321 3.771811 10.753243 10.159593 30 C 10.498892 10.024468 4.287609 11.829376 11.404246 31 C 11.845393 11.243215 5.719867 13.162129 12.614280 32 H 2.750441 3.860003 4.323019 3.979192 4.826953 33 H 4.150026 4.513186 3.632497 5.486137 5.771245 34 H 2.901653 4.138218 4.797319 4.180592 5.133443 35 H 4.585685 3.871390 4.122719 5.609732 5.026200 36 H 3.396505 3.027141 5.370723 4.181598 3.873810 37 H 4.567155 4.653690 4.315413 5.530941 5.601409 38 H 4.050255 2.937783 4.959913 5.113315 4.262213 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727556 4.830874 7.113645 4.420541 5.399414 43 H 7.614370 8.389060 2.218597 8.953261 9.637653 44 H 5.848152 4.977508 7.979136 6.432626 5.630219 45 H 9.289896 9.603790 2.749821 10.659570 10.943626 46 H 7.373698 6.661025 2.676363 8.640318 8.028284 47 H 11.289503 11.234494 4.665269 12.660537 12.614372 48 H 9.794316 8.868642 4.638838 11.035006 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891065 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706256 7.934608 0.000000 26 C 8.868903 3.039610 11.152163 1.406588 9.066571 27 C 7.936437 3.785972 9.804174 1.406209 7.702193 28 C 9.889236 4.425659 12.257747 2.431607 9.869655 29 C 9.059479 4.970883 11.040481 2.431449 8.628046 30 C 9.982945 5.237014 12.215371 2.813406 9.676542 31 C 11.200042 6.645679 13.488120 4.245679 10.739943 32 H 4.987358 4.229478 4.849485 5.704779 6.083197 33 H 3.211531 3.872674 6.152168 4.639154 3.882418 34 H 2.657685 4.647861 5.123996 6.047188 4.151559 35 H 6.444107 4.884759 5.766844 4.929724 6.572525 36 H 6.206067 5.795438 4.357346 6.425139 6.646285 37 H 7.052039 4.632484 5.965934 5.385465 7.644049 38 H 3.708979 5.719578 5.165675 5.633061 3.180315 39 H 4.731568 7.338947 3.378339 7.478491 4.354883 40 H 5.081563 8.537165 2.164755 10.008286 6.384891 41 H 5.827950 9.486182 2.145993 9.897098 5.629578 42 H 1.080824 6.995115 5.199193 8.199056 3.155421 43 H 7.676023 1.079824 9.863069 2.953294 8.538010 44 H 3.141000 8.543571 6.308619 8.499100 1.081058 45 H 9.046960 2.742926 11.397141 2.166785 9.472260 46 H 7.318725 4.048894 8.898934 2.148982 6.977389 47 H 10.750849 5.085910 13.248460 3.414307 10.791186 48 H 9.363712 5.911746 11.191081 3.414182 8.700767 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919924 6.828967 6.155809 7.016895 34 H 7.088868 6.485723 8.300279 7.790071 8.618194 35 H 6.265277 4.727599 7.209813 5.916486 7.067704 36 H 7.719057 6.400109 8.782354 7.643939 8.757382 37 H 6.542032 5.591762 7.647035 6.848300 7.788460 38 H 6.968463 5.261096 7.813459 6.331186 7.543006 39 H 8.871361 7.075461 9.757750 8.151955 9.444711 40 H 11.180754 10.266061 12.418309 11.598644 12.618272 41 H 11.281329 9.550888 12.218184 10.634128 11.930879 42 H 9.191287 8.490172 10.293104 9.670354 10.518886 43 H 2.930773 4.329798 4.270005 5.333143 5.316474 44 H 9.628194 8.115861 10.317726 8.917065 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977622 2.631079 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605250 3.473452 3.495093 39 H 10.594614 4.317734 4.553257 4.597393 3.562719 40 H 13.977865 4.505867 6.160837 4.659638 6.480031 41 H 13.078828 5.804862 6.626885 6.134028 5.586655 42 H 11.782956 4.949546 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723456 5.438742 5.937393 44 H 10.961299 7.016730 4.777739 5.204024 7.174052 45 H 4.590678 6.867138 5.949219 7.117110 6.727756 46 H 4.607560 5.584859 4.428630 5.976752 3.873342 47 H 2.679847 8.980373 7.719573 9.141895 8.228056 48 H 2.681615 8.062939 6.639370 8.306984 6.133097 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718243 2.451171 0.000000 40 H 4.986715 6.178167 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812201 2.502809 4.302947 42 H 6.468261 7.227329 4.536299 5.386980 4.711030 43 H 6.827230 5.587351 6.720141 8.402110 9.377419 44 H 7.336354 8.394761 3.707972 4.753273 7.210397 45 H 8.027524 6.749954 7.501747 9.376928 11.219753 46 H 5.571629 4.981971 4.346245 6.057607 9.511347 47 H 9.767193 8.559503 8.845132 10.815268 13.320748 48 H 7.890361 7.263289 6.407487 8.122902 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916974 4.170808 9.359744 0.000000 45 H 11.718427 9.246646 2.269486 10.116191 0.000000 46 H 8.533416 7.937046 4.799438 7.367521 4.300682 47 H 13.268786 11.107426 4.719932 11.245489 2.456074 48 H 10.577492 10.065117 6.354233 8.869368 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061212228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3546. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1629 969. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000001078 -0.000000780 2 9 0.000000234 -0.000001090 -0.000000410 3 9 0.000000026 -0.000000010 -0.000000102 4 8 -0.000000036 0.000000595 0.000000187 5 7 -0.000000145 -0.000000538 0.000000966 6 7 0.000000355 0.000000110 -0.000000568 7 7 -0.000000250 0.000000028 0.000001413 8 7 -0.000000351 -0.000000628 0.000001950 9 7 -0.000000086 0.000001549 0.000000023 10 6 0.000000008 -0.000000006 -0.000000075 11 6 0.000000135 -0.000000211 -0.000000677 12 6 -0.000000071 -0.000000585 0.000000513 13 6 -0.000000030 -0.000000078 0.000000165 14 6 0.000000134 0.000000337 -0.000001057 15 6 0.000000021 -0.000000413 -0.000000465 16 6 0.000000131 -0.000000595 -0.000000034 17 6 -0.000000070 0.000000482 0.000000025 18 6 0.000000231 -0.000000277 -0.000000466 19 6 0.000000168 -0.000000571 -0.000000162 20 6 -0.000000048 0.000000527 0.000000020 21 6 -0.000000188 -0.000000842 0.000001491 22 6 0.000000237 -0.000000810 -0.000000846 23 6 -0.000000084 -0.000000035 -0.000000060 24 6 -0.000000017 0.000000112 -0.000000441 25 6 -0.000000343 -0.000000117 0.000001874 26 6 -0.000000026 -0.000000147 -0.000000494 27 6 -0.000000021 0.000000696 -0.000000088 28 6 0.000000101 0.000000216 -0.000000297 29 6 -0.000000228 0.000001099 -0.000000143 30 6 -0.000000077 0.000000850 -0.000000188 31 6 -0.000000150 0.000001200 -0.000000017 32 1 0.000000156 -0.000000600 -0.000000783 33 1 -0.000000044 -0.000000563 0.000000512 34 1 0.000000042 -0.000001061 0.000000350 35 1 0.000000112 0.000000765 -0.000000928 36 1 0.000000155 0.000000454 -0.000001097 37 1 0.000000283 0.000000233 -0.000001515 38 1 -0.000000177 0.000000487 0.000000661 39 1 -0.000000164 0.000000877 0.000000192 40 1 0.000000166 -0.000000981 -0.000000307 41 1 -0.000000137 0.000000935 0.000000143 42 1 -0.000000098 -0.000001367 0.000001278 43 1 0.000000232 -0.000001171 -0.000000807 44 1 -0.000000474 0.000000270 0.000002237 45 1 0.000000212 -0.000000578 -0.000000692 46 1 -0.000000061 0.000000921 -0.000000151 47 1 0.000000101 0.000000050 -0.000000436 48 1 -0.000000177 0.000001559 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000046 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -5.91D-12 DEPred=-6.00D-12 R= 9.85D-01 Trust test= 9.85D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.36455094D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.638061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798309 2.573598 2 9 0 -3.572325 -1.095908 1.759670 3 9 0 -7.055160 -1.116417 -1.391829 4 8 0 -0.881664 0.251769 -1.296565 5 7 0 -2.100868 2.061816 0.695096 6 7 0 1.546231 -1.029831 0.246298 7 7 0 -1.783329 2.763936 -0.428292 8 7 0 -3.431132 3.812776 0.715475 9 7 0 8.647346 1.037867 -1.643443 10 6 0 -1.568006 -0.225717 -0.156630 11 6 0 -0.895567 -1.586819 0.253543 12 6 0 -1.421192 0.808186 0.996138 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554457 -0.941468 15 6 0 0.474558 -1.415529 0.869729 16 6 0 -3.985489 -0.887742 0.477581 17 6 0 -3.549153 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327559 -1.112586 0.206105 20 6 0 -4.888648 -0.493087 -2.102010 21 6 0 -3.084934 2.704286 1.356075 22 6 0 2.416298 -1.385618 2.367690 23 6 0 -5.756778 -0.905732 -1.099518 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611862 3.799154 -0.368152 26 6 0 5.139255 -0.614029 1.258913 27 6 0 4.010809 -0.107273 -0.819306 28 6 0 6.345906 -0.201182 0.711867 29 6 0 5.213348 0.307446 -1.376601 30 6 0 6.392708 0.264625 -0.614116 31 6 0 7.636230 0.691116 -1.182596 32 1 0 -1.540982 -2.026094 1.019279 33 1 0 -0.359509 1.019340 1.139400 34 1 0 -1.841210 0.425660 1.925553 35 1 0 -0.158876 -2.148438 -1.712440 36 1 0 -1.805011 -2.721178 -1.371818 37 1 0 -0.415311 -3.518357 -0.614476 38 1 0 -1.052804 1.212440 -1.364472 39 1 0 -2.850142 0.033514 -2.542592 40 1 0 -6.007874 -1.435814 0.984259 41 1 0 -5.258279 -0.344638 -3.109980 42 1 0 -3.504673 2.338147 2.282326 43 1 0 3.104591 -1.445410 3.197569 44 1 0 -2.617177 4.566070 -1.130056 45 1 0 5.127253 -0.977140 2.280970 46 1 0 3.098138 -0.075143 -1.402094 47 1 0 7.255172 -0.238649 1.301737 48 1 0 5.246837 0.666012 -2.399655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457577 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674962 4.289109 6.324007 0.000000 5 N 5.155353 3.642763 6.245112 2.954563 0.000000 6 N 2.575860 5.338003 8.756419 3.149222 4.802190 7 N 6.021772 4.783939 6.616475 2.806757 1.362279 8 N 7.242194 5.020503 6.470799 4.819633 2.199063 9 N 9.388163 12.862913 15.851591 9.567670 11.047232 10 C 3.913736 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110377 6.392895 2.404877 3.867849 12 C 3.743285 2.972528 6.414676 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948432 14 C 3.922590 4.126606 6.419976 2.829400 5.063887 15 C 1.768499 4.155889 7.867703 3.051565 4.330732 16 C 5.261365 1.363008 3.601370 3.752307 3.506994 17 C 6.304469 3.629592 3.624829 2.762169 3.700684 18 C 2.554216 6.269529 10.021437 4.438881 5.672150 19 C 6.561743 2.344075 2.353298 4.887276 4.552744 20 C 7.443155 4.124157 2.363614 4.154453 4.703515 21 C 6.040739 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026377 10.193869 5.194646 5.923441 23 C 7.528232 3.603187 1.347453 5.014516 5.039113 24 C 4.000362 7.645588 11.182516 5.224103 6.603768 25 C 7.163255 5.423259 6.704748 4.054562 2.099989 26 C 4.729097 8.739256 12.489299 6.597844 7.739342 27 C 4.998041 8.070466 11.126627 4.928791 6.659651 28 C 6.106560 10.013477 13.596020 7.515100 8.744680 29 C 6.318788 9.433644 12.350866 6.095791 7.801762 30 C 6.798241 10.333817 13.540947 7.306325 8.779793 31 C 8.226542 11.725275 14.803644 8.529978 10.010775 32 H 2.780859 2.353673 6.086634 3.314587 4.138789 33 H 3.351897 3.896305 7.469961 2.606864 2.077617 34 H 3.478412 2.310723 6.369324 3.366453 2.063602 35 H 4.396070 4.981465 6.980444 2.540938 5.224347 36 H 4.792161 3.946026 5.489965 3.113944 5.218879 37 H 3.806426 4.633742 7.103603 3.859608 5.974480 38 H 5.276014 4.629980 6.438369 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339899 3.893334 40 H 6.955268 2.578507 2.616222 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774824 5.498989 42 H 5.943779 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838926 11.153086 6.242425 6.757204 44 H 8.098452 6.428127 7.214907 4.653271 3.141503 45 H 4.459626 8.715992 12.724780 7.100426 7.999749 46 H 4.926663 7.452099 10.206557 3.994600 5.999538 47 H 6.805867 10.871029 14.588055 8.555687 9.653788 48 H 7.141062 9.908681 12.471242 6.240747 8.094104 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642128 12.615635 0.000000 10 C 3.241516 3.009683 4.532243 10.400033 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474145 4.460141 11.857895 1.542538 14 C 3.050988 5.430212 7.080512 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359457 4.739069 12.953580 2.585483 17 C 5.533398 3.768997 4.793828 12.268264 2.560017 18 C 1.384441 6.012518 7.770603 6.883894 4.468702 19 C 6.874406 5.290695 5.302366 14.259848 3.879736 20 C 6.870976 4.801306 5.348180 13.630013 3.857804 21 C 6.051688 2.209457 1.326262 12.223766 3.629637 22 C 2.320325 6.532471 7.996596 7.796693 4.857184 23 C 7.427015 5.450257 5.564813 14.544834 4.347098 24 C 2.462241 6.700533 8.589664 5.409710 5.570161 25 C 6.402061 1.327313 1.358541 11.662797 4.163407 26 C 3.756076 7.885397 9.661442 4.843463 6.865996 27 C 2.839149 6.478331 8.550136 4.846444 5.619284 28 C 4.892882 8.727907 10.568933 3.518430 7.961463 29 C 4.227274 7.475769 9.559872 3.520947 6.910814 30 C 5.089623 8.551530 10.529246 2.596307 7.988911 31 C 6.487794 9.674381 11.654781 1.164033 9.306511 32 H 3.334805 5.009848 6.144702 10.967222 2.150546 33 H 2.937444 2.743818 4.173472 9.426982 2.165717 34 H 4.051310 3.318353 3.932517 11.096051 2.198731 35 H 2.827600 5.330976 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283495 6.432211 8.038000 10.195573 3.518495 38 H 3.791747 1.953775 4.091988 9.705731 1.947463 39 H 5.313822 3.614355 5.023482 11.576244 2.721009 40 H 7.600915 6.122090 5.853165 15.093025 4.741138 41 H 7.618100 5.378658 5.937732 14.050924 4.728058 42 H 6.403149 3.239100 2.152896 12.836431 4.033929 43 H 3.363211 7.399812 8.747856 7.766865 5.879750 44 H 7.109320 2.106054 2.153127 11.815298 5.000954 45 H 4.119027 8.312153 9.931768 5.643786 7.164707 46 H 2.457038 5.730391 7.888686 5.664870 4.831848 47 H 5.859345 9.680032 11.443550 3.498818 8.942901 48 H 4.855042 7.596762 9.742346 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117802 1.398045 3.853121 4.508254 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457545 4.424163 2.458007 4.874755 5.847797 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628203 6.237231 4.770225 2.452578 23 C 5.091760 5.111418 2.804633 5.212385 6.554950 24 C 4.958616 5.569069 7.078230 5.360964 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194850 6.717978 8.379655 6.637368 4.749028 27 C 5.235703 5.800047 7.084971 5.411807 4.131518 28 C 7.387082 7.837567 9.481634 7.716440 5.997690 29 C 6.600337 7.063834 8.354738 6.686949 5.520033 30 C 7.569652 7.996588 9.478828 7.745892 6.328445 31 C 8.946677 9.316517 10.778635 9.055796 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761004 3.798055 3.772362 39 H 3.776799 3.894179 2.133264 3.661265 4.979688 40 H 5.166472 5.106205 3.433351 5.650706 6.483475 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447265 5.649761 43 H 4.968757 5.514318 7.241446 5.806997 3.512378 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384084 6.907989 8.652047 6.940963 4.881737 46 H 4.579953 5.191930 6.236101 4.654916 3.720348 47 H 8.327714 8.744630 10.467190 8.689950 6.895535 48 H 7.060016 7.484266 8.597888 7.016983 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352055 6.840914 4.573873 5.043306 22 C 6.693524 7.347580 1.374770 8.044521 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846110 1.474391 9.299760 9.217418 25 C 4.956723 4.416601 7.272378 5.641805 5.158813 26 C 9.162224 9.209603 2.517896 10.531437 10.576828 27 C 8.138294 7.622353 2.489575 9.448134 8.999696 28 C 10.356832 10.203586 3.790191 11.719908 11.585263 29 C 9.459654 8.791322 3.771810 10.753240 10.159596 30 C 10.498891 10.024474 4.287608 11.829376 11.404252 31 C 11.845392 11.243221 5.719866 13.162130 12.614286 32 H 2.750435 3.859999 4.323019 3.979185 4.826948 33 H 4.150024 4.513187 3.632501 5.486135 5.771246 34 H 2.901651 4.138219 4.797319 4.180589 5.133443 35 H 4.585685 3.871391 4.122718 5.609732 5.026201 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567153 4.653688 4.315410 5.530937 5.601407 38 H 4.050255 2.937786 4.959919 5.113315 4.262216 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830875 7.113647 4.420539 5.399415 43 H 7.614365 8.389060 2.218597 8.953255 9.637651 44 H 5.848149 4.977507 7.979144 6.432623 5.630218 45 H 9.289901 9.603799 2.749820 10.659573 10.943633 46 H 7.373687 6.661021 2.676362 8.640310 8.028282 47 H 11.289509 11.234504 4.665268 12.660541 12.614380 48 H 9.794308 8.868641 4.638837 11.035001 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891062 0.000000 24 C 7.808638 2.546142 9.845984 0.000000 25 C 2.096542 7.723282 5.706254 7.934617 0.000000 26 C 8.868932 3.039610 11.152167 1.406588 9.066606 27 C 7.936417 3.785970 9.804173 1.406209 7.702174 28 C 9.889262 4.425659 12.257751 2.431607 9.869688 29 C 9.059461 4.970882 11.040481 2.431449 8.628030 30 C 9.982950 5.237013 12.215374 2.813405 9.676553 31 C 11.200047 6.645678 13.488123 4.245679 10.739954 32 H 4.987356 4.229478 4.849479 5.704778 6.083195 33 H 3.211531 3.872676 6.152168 4.639158 3.882418 34 H 2.657685 4.647859 5.123995 6.047188 4.151559 35 H 6.444108 4.884759 5.766845 4.929722 6.572526 36 H 6.206067 5.795438 4.357344 6.425138 6.646283 37 H 7.052038 4.632483 5.965931 5.385462 7.644048 38 H 3.708980 5.719581 5.165677 5.633068 3.180315 39 H 4.731570 7.338951 3.378339 7.478498 4.354884 40 H 5.081560 8.537158 2.164755 10.008282 6.384888 41 H 5.827952 9.486182 2.145993 9.897103 5.629579 42 H 1.080824 6.995114 5.199192 8.199059 3.155421 43 H 7.676020 1.079824 9.863065 2.953293 8.538011 44 H 3.141000 8.543576 6.308617 8.499111 1.081058 45 H 9.047007 2.742927 11.397145 2.166785 9.472314 46 H 7.318681 4.048891 8.898930 2.148982 6.977343 47 H 10.750889 5.085911 13.248466 3.414307 10.791235 48 H 9.363678 5.911744 11.191080 3.414182 8.700732 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737472 4.919905 6.828986 6.155793 7.016897 34 H 7.088883 6.485707 8.300292 7.790057 8.618193 35 H 6.265264 4.727611 7.209802 5.916497 7.067704 36 H 7.719046 6.400120 8.782345 7.643948 8.757382 37 H 6.542012 5.591778 7.647019 6.848314 7.788458 38 H 6.968482 5.261086 7.813477 6.331179 7.543013 39 H 8.871371 7.075464 9.757761 8.151960 9.444719 40 H 11.180754 10.266055 12.418309 11.598639 12.618270 41 H 11.281335 9.550892 12.218192 10.634133 11.930886 42 H 9.191312 8.490152 10.293126 9.670335 10.518889 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628232 8.115843 10.317763 8.917050 9.997332 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977621 2.631077 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865171 4.903081 1.774249 38 H 8.706559 4.050764 2.605249 3.473452 3.495095 39 H 10.594622 4.317731 4.553260 4.597395 3.562721 40 H 13.977863 4.505861 6.160835 4.659636 6.480031 41 H 13.078836 5.804858 6.626887 6.134029 5.586657 42 H 11.782959 4.949543 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723456 5.438738 5.937393 44 H 10.961313 7.016727 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949258 7.117138 6.727734 46 H 4.607560 5.584862 4.428589 5.976721 3.873371 47 H 2.679847 8.980371 7.719602 9.141916 8.228040 48 H 2.681615 8.062942 6.639342 8.306961 6.133117 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718243 2.451175 0.000000 40 H 4.986714 6.178163 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812205 2.502809 4.302947 42 H 6.468261 7.227327 4.536300 5.386983 4.711027 43 H 6.827230 5.587352 6.720142 8.402113 9.377411 44 H 7.336351 8.394760 3.707971 4.753273 7.210393 45 H 8.027504 6.749919 7.501774 9.376940 11.219754 46 H 5.571651 4.982006 4.346218 6.057605 9.511338 47 H 9.767178 8.559478 8.845157 10.815281 13.320750 48 H 7.890378 7.263314 6.407470 8.122903 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670420 0.000000 44 H 5.916974 4.170808 9.359746 0.000000 45 H 11.718433 9.246690 2.269492 10.116248 0.000000 46 H 8.533417 7.937004 4.799434 7.367475 4.300682 47 H 13.268796 11.107461 4.719934 11.245542 2.456075 48 H 10.577497 10.065084 6.354229 8.869332 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063038347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1145. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1280 584. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2303 2166. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001133 -0.000000845 2 9 0.000000099 -0.000001141 -0.000000170 3 9 -0.000000004 -0.000000001 -0.000000105 4 8 -0.000000172 0.000000407 0.000000218 5 7 -0.000000152 -0.000000495 0.000001214 6 7 -0.000000147 -0.000000058 -0.000000385 7 7 -0.000000315 0.000000041 0.000001357 8 7 -0.000000258 -0.000000636 0.000001915 9 7 -0.000000350 0.000001454 0.000000146 10 6 0.000000019 -0.000000137 0.000000119 11 6 0.000000171 -0.000000175 -0.000000555 12 6 0.000000041 -0.000000574 0.000000459 13 6 0.000000024 -0.000000049 -0.000000206 14 6 0.000000210 0.000000361 -0.000001082 15 6 0.000000305 -0.000000294 -0.000000793 16 6 0.000000080 -0.000000563 -0.000000223 17 6 -0.000000065 0.000000485 0.000000174 18 6 0.000000067 -0.000000211 -0.000000671 19 6 0.000000053 -0.000000572 -0.000000198 20 6 -0.000000086 0.000000500 0.000000103 21 6 -0.000000179 -0.000000926 0.000001336 22 6 0.000000250 -0.000000887 -0.000000596 23 6 0.000000116 -0.000000006 -0.000000081 24 6 0.000000100 0.000000122 -0.000000399 25 6 -0.000000408 -0.000000002 0.000001921 26 6 0.000000193 -0.000000088 -0.000000504 27 6 -0.000000082 0.000000739 -0.000000290 28 6 -0.000000013 0.000000213 -0.000000291 29 6 -0.000000145 0.000001066 -0.000000102 30 6 -0.000000151 0.000000811 -0.000000110 31 6 0.000000216 0.000001337 -0.000000201 32 1 0.000000299 -0.000000596 -0.000000811 33 1 -0.000000056 -0.000000538 0.000000529 34 1 0.000000063 -0.000001009 0.000000303 35 1 0.000000083 0.000000750 -0.000000916 36 1 0.000000173 0.000000456 -0.000001094 37 1 0.000000267 0.000000238 -0.000001537 38 1 -0.000000196 0.000000541 0.000000629 39 1 -0.000000115 0.000000908 0.000000214 40 1 0.000000170 -0.000000989 -0.000000290 41 1 -0.000000139 0.000000930 0.000000168 42 1 -0.000000104 -0.000001332 0.000001285 43 1 0.000000347 -0.000001173 -0.000000715 44 1 -0.000000471 0.000000277 0.000002243 45 1 0.000000188 -0.000000562 -0.000000618 46 1 -0.000000067 0.000000886 -0.000000152 47 1 0.000000095 0.000000080 -0.000000428 48 1 -0.000000178 0.000001544 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002243 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000054 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.00D-12 DEPred=-6.64D-12 R= 7.54D-01 Trust test= 7.54D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.79607543D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.598939D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798332 2.573589 2 9 0 -3.572331 -1.095919 1.759666 3 9 0 -7.055162 -1.116397 -1.391836 4 8 0 -0.881665 0.251769 -1.296561 5 7 0 -2.100863 2.061811 0.695108 6 7 0 1.546230 -1.029833 0.246294 7 7 0 -1.783321 2.763936 -0.428275 8 7 0 -3.431122 3.812775 0.715495 9 7 0 8.647343 1.037870 -1.643447 10 6 0 -1.568007 -0.225721 -0.156628 11 6 0 -0.895568 -1.586825 0.253537 12 6 0 -1.421191 0.808178 0.996145 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554457 -0.941479 15 6 0 0.474558 -1.415539 0.869723 16 6 0 -3.985492 -0.887745 0.477577 17 6 0 -3.549152 -0.280401 -1.777046 18 6 0 2.658455 -1.001100 1.070190 19 6 0 -5.327563 -1.112582 0.206099 20 6 0 -4.888648 -0.493069 -2.102011 21 6 0 -3.084928 2.704280 1.356090 22 6 0 2.416299 -1.385635 2.367683 23 6 0 -5.756779 -0.905718 -1.099523 24 6 0 3.951662 -0.572755 0.506306 25 6 0 -2.611851 3.799156 -0.368130 26 6 0 5.139241 -0.613960 1.258933 27 6 0 4.010818 -0.107337 -0.819330 28 6 0 6.345892 -0.201112 0.711886 29 6 0 5.213357 0.307382 -1.376626 30 6 0 6.392705 0.264628 -0.614119 31 6 0 7.636227 0.691119 -1.182601 32 1 0 -1.540982 -2.026104 1.019272 33 1 0 -0.359507 1.019328 1.139409 34 1 0 -1.841211 0.425648 1.925557 35 1 0 -0.158879 -2.148433 -1.712449 36 1 0 -1.805015 -2.721175 -1.371829 37 1 0 -0.415314 -3.518358 -0.614493 38 1 0 -1.052802 1.212442 -1.364463 39 1 0 -2.850140 0.033529 -2.542587 40 1 0 -6.007879 -1.435814 0.984251 41 1 0 -5.258278 -0.344612 -3.109981 42 1 0 -3.504669 2.338138 2.282339 43 1 0 3.104593 -1.445438 3.197559 44 1 0 -2.617162 4.566077 -1.130030 45 1 0 5.127230 -0.977012 2.281011 46 1 0 3.098156 -0.075257 -1.402135 47 1 0 7.255148 -0.238525 1.301775 48 1 0 5.246855 0.665897 -2.399698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674962 4.289111 6.324004 0.000000 5 N 5.155357 3.642768 6.245112 2.954563 0.000000 6 N 2.575860 5.338008 8.756421 3.149219 4.802185 7 N 6.021774 4.783945 6.616475 2.806757 1.362279 8 N 7.242199 5.020509 6.470799 4.819633 2.199063 9 N 9.388165 12.862918 15.851588 9.567668 11.047227 10 C 3.913737 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110381 6.392899 2.404876 3.867850 12 C 3.743288 2.972533 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419979 2.829398 5.063888 15 C 1.768499 4.155895 7.867707 3.051564 4.330732 16 C 5.261370 1.363008 3.601370 3.752306 3.506997 17 C 6.304471 3.629593 3.624828 2.762166 3.700682 18 C 2.554217 6.269534 10.021438 4.438879 5.672144 19 C 6.561750 2.344075 2.353298 4.887275 4.552746 20 C 7.443159 4.124157 2.363614 4.154449 4.703513 21 C 6.040744 3.852525 6.157226 4.231517 1.348350 22 C 1.725421 6.026384 10.193873 5.194645 5.923440 23 C 7.528237 3.603187 1.347453 5.014513 5.039113 24 C 4.000363 7.645593 11.182517 5.224100 6.603760 25 C 7.163257 5.423265 6.704748 4.054563 2.099989 26 C 4.729097 8.739251 12.489295 6.597829 7.739299 27 C 4.998043 8.070481 11.126630 4.928803 6.659683 28 C 6.106560 10.013474 13.596015 7.515087 8.744642 29 C 6.318790 9.433657 12.350868 6.095801 7.801789 30 C 6.798242 10.333823 13.540946 7.306323 8.779786 31 C 8.226544 11.725281 14.803641 8.529976 10.010769 32 H 2.780858 2.353679 6.086641 3.314587 4.138792 33 H 3.351899 3.896310 7.469961 2.606865 2.077617 34 H 3.478418 2.310728 6.369324 3.366453 2.063602 35 H 4.396069 4.981468 6.980445 2.540936 5.224346 36 H 4.792159 3.946026 5.489969 3.113942 5.218880 37 H 3.806424 4.633745 7.103609 3.859606 5.974481 38 H 5.276014 4.629983 6.438367 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339894 3.893330 40 H 6.955276 2.578506 2.616222 5.859020 5.251834 41 H 8.399981 5.207719 2.603164 4.774820 5.498986 42 H 5.943786 3.474264 6.167607 4.903225 2.136897 43 H 2.457793 6.838933 11.153091 6.242426 6.757206 44 H 8.098453 6.428133 7.214908 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100404 7.999679 46 H 4.926665 7.452123 10.206564 3.994630 5.999608 47 H 6.805867 10.871020 14.588049 8.555668 9.653731 48 H 7.141063 9.908700 12.471246 6.240766 8.094156 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633632 10.642119 12.615626 0.000000 10 C 3.241514 3.009684 4.532244 10.400032 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411320 1.555437 13 C 4.693646 3.474148 4.460144 11.857894 1.542539 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538378 4.359461 4.739073 12.953581 2.585484 17 C 5.533396 3.768996 4.793828 12.268259 2.560016 18 C 1.384441 6.012510 7.770595 6.883895 4.468700 19 C 6.874408 5.290697 5.302369 14.259848 3.879737 20 C 6.870975 4.801305 5.348179 13.630008 3.857804 21 C 6.051683 2.209456 1.326262 12.223761 3.629637 22 C 2.320325 6.532467 7.996594 7.796695 4.857184 23 C 7.427016 5.450258 5.564814 14.544832 4.347098 24 C 2.462242 6.700521 8.589653 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662786 4.163409 26 C 3.756078 7.885349 9.661389 4.843463 6.865983 27 C 2.839146 6.478363 8.550172 4.846445 5.619295 28 C 4.892884 8.727862 10.568883 3.518430 7.961452 29 C 4.227273 7.475796 9.559904 3.520947 6.910824 30 C 5.089623 8.551520 10.529235 2.596307 7.988910 31 C 6.487795 9.674371 11.654772 1.164033 9.306510 32 H 3.334805 5.009851 6.144706 10.967222 2.150546 33 H 2.937439 2.743818 4.173471 9.426981 2.165717 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827602 5.330974 7.220698 9.365193 2.846585 36 H 4.087762 5.565717 7.049372 11.111074 2.785710 37 H 3.283499 6.432211 8.038002 10.195574 3.518495 38 H 3.791741 1.953776 4.091988 9.705726 1.947464 39 H 5.313818 3.614352 5.023479 11.576237 2.721007 40 H 7.600919 6.122093 5.853169 15.093027 4.741139 41 H 7.618099 5.378656 5.937729 14.050917 4.728058 42 H 6.403147 3.239100 2.152896 12.836428 4.033930 43 H 3.363211 7.399812 8.747858 7.766869 5.879751 44 H 7.109312 2.106054 2.153127 11.815283 5.000957 45 H 4.119032 8.312078 9.931681 5.643786 7.164685 46 H 2.457033 5.730466 7.888766 5.664870 4.831874 47 H 5.859347 9.679967 11.443475 3.498818 8.942883 48 H 4.855039 7.596818 9.742410 3.503370 7.229709 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117805 1.398046 3.853123 4.508258 17 C 3.587690 3.661122 1.400493 3.653434 4.948147 18 C 3.693383 4.463461 5.945568 4.303657 2.231895 19 C 4.457548 4.424165 2.458007 4.874758 5.847802 20 C 4.763360 4.828569 2.447246 4.711101 6.200494 21 C 4.941913 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091763 5.111418 2.804633 5.212389 6.554953 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194854 6.717947 8.379645 6.637388 4.749030 27 C 5.235700 5.800073 7.084979 5.411788 4.131517 28 C 7.387085 7.837541 9.481625 7.716457 5.997692 29 C 6.600334 7.063856 8.354744 6.686933 5.520032 30 C 7.569652 7.996585 9.478826 7.745893 6.328445 31 C 8.946678 9.316515 10.778633 9.055797 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141264 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798053 3.772359 39 H 3.776799 3.894176 2.133264 3.661265 4.979686 40 H 5.166476 5.106207 3.433352 5.650709 6.483480 41 H 5.647086 5.736936 3.432412 5.415956 7.060476 42 H 5.131158 2.887205 3.962615 6.447267 5.649763 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024064 45 H 6.384091 6.907937 8.652032 6.940999 4.881742 46 H 4.579948 5.191985 6.236119 4.654876 3.720345 47 H 8.327717 8.744590 10.467176 8.689975 6.895537 48 H 7.060012 7.484305 8.597900 7.016955 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352053 6.840909 4.573875 5.043304 22 C 6.693528 7.347580 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299762 9.217416 25 C 4.956728 4.416601 7.272369 5.641809 5.158813 26 C 9.162218 9.209594 2.517896 10.531433 10.576820 27 C 8.138304 7.622357 2.489576 9.448142 8.999698 28 C 10.356827 10.203576 3.790191 11.719904 11.585255 29 C 9.459663 8.791325 3.771811 10.753247 10.159597 30 C 10.498893 10.024469 4.287609 11.829377 11.404247 31 C 11.845394 11.243217 5.719867 13.162130 12.614282 32 H 2.750441 3.860003 4.323019 3.979192 4.826953 33 H 4.150026 4.513186 3.632495 5.486137 5.771245 34 H 2.901653 4.138217 4.797318 4.180591 5.133442 35 H 4.585686 3.871391 4.122720 5.609734 5.026202 36 H 3.396506 3.027142 5.370724 4.181600 3.873811 37 H 4.567156 4.653691 4.315415 5.530942 5.601411 38 H 4.050256 2.937783 4.959913 5.113315 4.262213 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168398 8.976607 3.404551 1.083821 42 H 3.727556 4.830873 7.113643 4.420541 5.399413 43 H 7.614370 8.389061 2.218598 8.953261 9.637653 44 H 5.848154 4.977508 7.979134 6.432627 5.630218 45 H 9.289890 9.603786 2.749821 10.659566 10.943624 46 H 7.373706 6.661032 2.676363 8.640325 8.028290 47 H 11.289498 11.234491 4.665269 12.660533 12.614370 48 H 9.794322 8.868648 4.638838 11.035012 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118683 8.891065 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723278 5.706256 7.934605 0.000000 26 C 8.868885 3.039609 11.152162 1.406588 9.066552 27 C 7.936451 3.785973 9.804177 1.406209 7.702209 28 C 9.889220 4.425659 12.257745 2.431607 9.869637 29 C 9.059492 4.970884 11.040484 2.431450 8.628060 30 C 9.982943 5.237015 12.215372 2.813406 9.676540 31 C 11.200041 6.645681 13.488121 4.245680 10.739942 32 H 4.987359 4.229477 4.849485 5.704778 6.083198 33 H 3.211531 3.872674 6.152168 4.639152 3.882418 34 H 2.657685 4.647860 5.123995 6.047186 4.151559 35 H 6.444107 4.884760 5.766846 4.929725 6.572525 36 H 6.206068 5.795438 4.357347 6.425140 6.646285 37 H 7.052040 4.632485 5.965936 5.385467 7.644049 38 H 3.708979 5.719578 5.165675 5.633060 3.180315 39 H 4.731566 7.338948 3.378339 7.478492 4.354882 40 H 5.081563 8.537165 2.164755 10.008285 6.384892 41 H 5.827948 9.486182 2.145993 9.897100 5.629577 42 H 1.080824 6.995115 5.199191 8.199053 3.155421 43 H 7.676024 1.079824 9.863069 2.953295 8.538012 44 H 3.141000 8.543571 6.308619 8.499097 1.081058 45 H 9.046929 2.742924 11.397138 2.166786 9.472228 46 H 7.318754 4.048895 8.898940 2.148982 6.977423 47 H 10.750824 5.085910 13.248457 3.414307 10.791159 48 H 9.363736 5.911747 11.191085 3.414182 8.700795 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832054 6.155047 8.101102 7.537013 8.417767 33 H 5.737434 4.919937 6.828954 6.155819 7.016894 34 H 7.088856 6.485732 8.300269 7.790078 8.618193 35 H 6.265285 4.727590 7.209820 5.916479 7.067705 36 H 7.719064 6.400103 8.782360 7.643933 8.757383 37 H 6.542045 5.591751 7.647046 6.848290 7.788461 38 H 6.968454 5.261106 7.813452 6.331194 7.543006 39 H 8.871359 7.075465 9.757748 8.151959 9.444712 40 H 11.180751 10.266064 12.418306 11.598647 12.618272 41 H 11.281328 9.550891 12.218184 10.634131 11.930880 42 H 9.191269 8.490186 10.293088 9.670366 10.518885 43 H 2.930772 4.329799 4.270004 5.333145 5.316475 44 H 9.628174 8.115877 10.317707 8.917081 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977622 2.631079 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903083 1.774250 38 H 8.706553 4.050764 2.605250 3.473452 3.495093 39 H 10.594615 4.317734 4.553257 4.597392 3.562720 40 H 13.977865 4.505868 6.160837 4.659638 6.480033 41 H 13.078830 5.804863 6.626885 6.134027 5.586657 42 H 11.782956 4.949547 3.596887 2.559689 6.876188 43 H 6.654802 5.163668 4.723457 5.438743 5.937392 44 H 10.961298 7.016731 4.777739 5.204024 7.174052 45 H 4.590679 6.867141 5.949194 7.117090 6.727771 46 H 4.607560 5.584856 4.428656 5.976771 3.873323 47 H 2.679847 8.980375 7.719554 9.141880 8.228067 48 H 2.681615 8.062937 6.639388 8.306998 6.133084 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170387 4.718244 2.451170 0.000000 40 H 4.986716 6.178168 6.089541 4.956700 0.000000 41 H 4.538089 6.305111 4.812201 2.502809 4.302947 42 H 6.468262 7.227330 4.536299 5.386979 4.711030 43 H 6.827229 5.587351 6.720142 8.402111 9.377419 44 H 7.336354 8.394761 3.707972 4.753272 7.210398 45 H 8.027538 6.749977 7.501732 9.376925 11.219748 46 H 5.571614 4.981948 4.346267 6.057615 9.511353 47 H 9.767202 8.559520 8.845120 10.815266 13.320744 48 H 7.890350 7.263271 6.407503 8.122908 11.938900 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916973 4.170808 9.359745 0.000000 45 H 11.718425 9.246616 2.269482 10.116158 0.000000 46 H 8.533422 7.937073 4.799441 7.367557 4.300682 47 H 13.268785 11.107401 4.719931 11.245461 2.456074 48 H 10.577497 10.065139 6.354236 8.869398 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623437 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060268287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000001059 -0.000000729 2 9 0.000000282 -0.000001092 -0.000000380 3 9 0.000000080 -0.000000003 -0.000000087 4 8 -0.000000010 0.000000618 0.000000199 5 7 -0.000000156 -0.000000542 0.000000903 6 7 0.000000411 0.000000147 -0.000000668 7 7 -0.000000247 0.000000034 0.000001444 8 7 -0.000000369 -0.000000641 0.000001974 9 7 -0.000000031 0.000001567 -0.000000002 10 6 0.000000000 0.000000018 -0.000000120 11 6 0.000000115 -0.000000235 -0.000000728 12 6 -0.000000121 -0.000000576 0.000000516 13 6 -0.000000001 -0.000000073 0.000000239 14 6 0.000000124 0.000000348 -0.000001046 15 6 -0.000000002 -0.000000429 -0.000000421 16 6 0.000000099 -0.000000589 -0.000000081 17 6 -0.000000101 0.000000477 -0.000000009 18 6 0.000000189 -0.000000313 -0.000000402 19 6 0.000000161 -0.000000568 -0.000000192 20 6 -0.000000049 0.000000520 0.000000043 21 6 -0.000000195 -0.000000841 0.000001556 22 6 0.000000223 -0.000000811 -0.000000837 23 6 -0.000000127 -0.000000044 -0.000000070 24 6 0.000000056 0.000000123 -0.000000430 25 6 -0.000000306 -0.000000132 0.000001814 26 6 -0.000000047 -0.000000145 -0.000000506 27 6 -0.000000012 0.000000684 -0.000000054 28 6 0.000000112 0.000000246 -0.000000374 29 6 -0.000000145 0.000001114 -0.000000129 30 6 -0.000000029 0.000000855 -0.000000183 31 6 -0.000000347 0.000001134 0.000000074 32 1 0.000000123 -0.000000611 -0.000000767 33 1 -0.000000014 -0.000000571 0.000000512 34 1 0.000000045 -0.000001077 0.000000365 35 1 0.000000118 0.000000765 -0.000000929 36 1 0.000000152 0.000000457 -0.000001093 37 1 0.000000288 0.000000238 -0.000001508 38 1 -0.000000179 0.000000491 0.000000662 39 1 -0.000000174 0.000000873 0.000000189 40 1 0.000000167 -0.000000978 -0.000000312 41 1 -0.000000129 0.000000934 0.000000146 42 1 -0.000000090 -0.000001375 0.000001264 43 1 0.000000190 -0.000001167 -0.000000840 44 1 -0.000000476 0.000000273 0.000002232 45 1 0.000000215 -0.000000580 -0.000000729 46 1 -0.000000077 0.000000930 -0.000000156 47 1 0.000000088 0.000000043 -0.000000450 48 1 -0.000000180 0.000001562 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000060 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 4.27D-11 DEPred=-1.60D-11 R=-2.67D+00 Trust test=-2.67D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.41050256D-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= 1.45795137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 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D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13324 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.635270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798306 2.573599 2 9 0 -3.572324 -1.095908 1.759669 3 9 0 -7.055159 -1.116419 -1.391828 4 8 0 -0.881664 0.251770 -1.296565 5 7 0 -2.100869 2.061816 0.695096 6 7 0 1.546232 -1.029830 0.246297 7 7 0 -1.783331 2.763937 -0.428291 8 7 0 -3.431134 3.812775 0.715476 9 7 0 8.647348 1.037864 -1.643443 10 6 0 -1.568006 -0.225716 -0.156630 11 6 0 -0.895567 -1.586818 0.253542 12 6 0 -1.421193 0.808187 0.996139 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814542 -2.554456 -0.941469 15 6 0 0.474558 -1.415528 0.869729 16 6 0 -3.985488 -0.887743 0.477580 17 6 0 -3.549153 -0.280412 -1.777048 18 6 0 2.658456 -1.001094 1.070194 19 6 0 -5.327559 -1.112587 0.206105 20 6 0 -4.888648 -0.493087 -2.102010 21 6 0 -3.084935 2.704286 1.356076 22 6 0 2.416298 -1.385616 2.367690 23 6 0 -5.756777 -0.905733 -1.099518 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611864 3.799154 -0.368150 26 6 0 5.139255 -0.614029 1.258914 27 6 0 4.010810 -0.107275 -0.819306 28 6 0 6.345907 -0.201183 0.711867 29 6 0 5.213349 0.307443 -1.376601 30 6 0 6.392709 0.264624 -0.614116 31 6 0 7.636231 0.691113 -1.182597 32 1 0 -1.540982 -2.026093 1.019278 33 1 0 -0.359509 1.019341 1.139400 34 1 0 -1.841211 0.425660 1.925552 35 1 0 -0.158875 -2.148436 -1.712440 36 1 0 -1.805011 -2.721177 -1.371819 37 1 0 -0.415310 -3.518355 -0.614477 38 1 0 -1.052805 1.212442 -1.364472 39 1 0 -2.850143 0.033514 -2.542592 40 1 0 -6.007873 -1.435816 0.984259 41 1 0 -5.258280 -0.344639 -3.109980 42 1 0 -3.504674 2.338146 2.282327 43 1 0 3.104590 -1.445407 3.197569 44 1 0 -2.617179 4.566071 -1.130054 45 1 0 5.127253 -0.977138 2.280970 46 1 0 3.098139 -0.075145 -1.402095 47 1 0 7.255172 -0.238649 1.301737 48 1 0 5.246838 0.666009 -2.399656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457575 0.000000 3 F 8.784489 4.697074 0.000000 4 O 4.674961 4.289109 6.324007 0.000000 5 N 5.155351 3.642763 6.245112 2.954563 0.000000 6 N 2.575861 5.338002 8.756419 3.149222 4.802191 7 N 6.021770 4.783939 6.616475 2.806756 1.362279 8 N 7.242192 5.020503 6.470799 4.819633 2.199063 9 N 9.388163 12.862913 15.851592 9.567671 11.047235 10 C 3.913735 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110376 6.392895 2.404877 3.867849 12 C 3.743283 2.972528 6.414676 2.420161 1.457454 13 C 5.060675 2.381942 4.152078 2.432486 2.948432 14 C 3.922591 4.126605 6.419975 2.829400 5.063887 15 C 1.768499 4.155888 7.867703 3.051565 4.330732 16 C 5.261363 1.363008 3.601369 3.752307 3.506993 17 C 6.304469 3.629592 3.624829 2.762170 3.700684 18 C 2.554216 6.269528 10.021436 4.438882 5.672151 19 C 6.561742 2.344075 2.353298 4.887276 4.552744 20 C 7.443155 4.124157 2.363614 4.154453 4.703515 21 C 6.040737 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026376 10.193868 5.194646 5.923441 23 C 7.528231 3.603187 1.347453 5.014516 5.039113 24 C 4.000362 7.645587 11.182517 5.224104 6.603770 25 C 7.163253 5.423258 6.704748 4.054562 2.099989 26 C 4.729097 8.739255 12.489299 6.597844 7.739343 27 C 4.998041 8.070466 11.126627 4.928792 6.659654 28 C 6.106560 10.013477 13.596020 7.515101 8.744682 29 C 6.318788 9.433644 12.350867 6.095792 7.801765 30 C 6.798241 10.333817 13.540948 7.306326 8.779795 31 C 8.226542 11.725275 14.803645 8.529979 10.010778 32 H 2.780860 2.353672 6.086632 3.314587 4.138789 33 H 3.351896 3.896305 7.469961 2.606863 2.077617 34 H 3.478410 2.310723 6.369324 3.366453 2.063602 35 H 4.396071 4.981465 6.980444 2.540938 5.224347 36 H 4.792161 3.946025 5.489965 3.113944 5.218879 37 H 3.806427 4.633741 7.103603 3.859609 5.974480 38 H 5.276013 4.629980 6.438369 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339900 3.893334 40 H 6.955266 2.578507 2.616222 5.859021 5.251831 41 H 8.399978 5.207719 2.603165 4.774824 5.498989 42 H 5.943777 3.474259 6.167608 4.903225 2.136897 43 H 2.457793 6.838924 11.153085 6.242425 6.757202 44 H 8.098450 6.428126 7.214907 4.653271 3.141503 45 H 4.459626 8.715990 12.724780 7.100426 7.999749 46 H 4.926662 7.452099 10.206558 3.994601 5.999541 47 H 6.805867 10.871028 14.588056 8.555687 9.653790 48 H 7.141062 9.908681 12.471244 6.240749 8.094107 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642132 12.615639 0.000000 10 C 3.241516 3.009683 4.532243 10.400034 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570179 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474145 4.460141 11.857896 1.542538 14 C 3.050987 5.430212 7.080512 10.145190 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359457 4.739069 12.953580 2.585483 17 C 5.533398 3.768997 4.793828 12.268265 2.560017 18 C 1.384441 6.012519 7.770603 6.883894 4.468702 19 C 6.874406 5.290694 5.302365 14.259848 3.879736 20 C 6.870977 4.801306 5.348180 13.630014 3.857804 21 C 6.051689 2.209457 1.326262 12.223769 3.629637 22 C 2.320325 6.532471 7.996595 7.796693 4.857184 23 C 7.427016 5.450257 5.564813 14.544836 4.347098 24 C 2.462241 6.700535 8.589665 5.409710 5.570161 25 C 6.402062 1.327313 1.358541 11.662802 4.163407 26 C 3.756075 7.885398 9.661444 4.843463 6.865997 27 C 2.839149 6.478334 8.550139 4.846445 5.619284 28 C 4.892882 8.727909 10.568935 3.518430 7.961464 29 C 4.227274 7.475772 9.559875 3.520947 6.910815 30 C 5.089623 8.551533 10.529249 2.596307 7.988912 31 C 6.487794 9.674384 11.654785 1.164033 9.306512 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426984 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198731 35 H 2.827600 5.330976 7.220699 9.365192 2.846585 36 H 4.087760 5.565716 7.049370 11.111074 2.785710 37 H 3.283495 6.432211 8.038000 10.195571 3.518495 38 H 3.791748 1.953775 4.091988 9.705733 1.947463 39 H 5.313823 3.614355 5.023482 11.576246 2.721009 40 H 7.600915 6.122089 5.853165 15.093025 4.741138 41 H 7.618101 5.378659 5.937733 14.050926 4.728058 42 H 6.403150 3.239100 2.152896 12.836434 4.033929 43 H 3.363211 7.399811 8.747854 7.766865 5.879749 44 H 7.109321 2.106054 2.153128 11.815303 5.000954 45 H 4.119027 8.312154 9.931768 5.643786 7.164707 46 H 2.457038 5.730395 7.888690 5.664870 4.831849 47 H 5.859345 9.680034 11.443552 3.498818 8.942901 48 H 4.855042 7.596766 9.742350 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117802 1.398045 3.853120 4.508254 17 C 3.587689 3.661124 1.400493 3.653432 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457544 4.424163 2.458007 4.874755 5.847797 20 C 4.763357 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665135 6.171528 5.466204 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091760 5.111418 2.804633 5.212385 6.554949 24 C 4.958615 5.569070 7.078230 5.360963 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194850 6.717978 8.379655 6.637367 4.749028 27 C 5.235703 5.800049 7.084971 5.411806 4.131518 28 C 7.387082 7.837568 9.481635 7.716440 5.997690 29 C 6.600336 7.063836 8.354738 6.686948 5.520033 30 C 7.569652 7.996589 9.478828 7.745892 6.328445 31 C 8.946677 9.316519 10.778635 9.055795 7.742063 32 H 1.093561 2.836905 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757896 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761004 3.798055 3.772362 39 H 3.776799 3.894179 2.133264 3.661265 4.979688 40 H 5.166471 5.106204 3.433351 5.650706 6.483474 41 H 5.647084 5.736938 3.432412 5.415952 7.060475 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514317 7.241446 5.806997 3.512378 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384084 6.907989 8.652047 6.940963 4.881737 46 H 4.579953 5.191932 6.236102 4.654915 3.720347 47 H 8.327714 8.744631 10.467190 8.689949 6.895535 48 H 7.060016 7.484269 8.597889 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805971 4.352056 6.840915 4.573873 5.043306 22 C 6.693523 7.347580 1.374770 8.044520 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846111 1.474391 9.299760 9.217419 25 C 4.956723 4.416601 7.272379 5.641805 5.158813 26 C 9.162224 9.209604 2.517896 10.531437 10.576828 27 C 8.138294 7.622354 2.489575 9.448135 8.999697 28 C 10.356832 10.203587 3.790191 11.719908 11.585264 29 C 9.459655 8.791323 3.771810 10.753240 10.159597 30 C 10.498892 10.024475 4.287608 11.829376 11.404253 31 C 11.845393 11.243222 5.719866 13.162130 12.614288 32 H 2.750435 3.859999 4.323019 3.979184 4.826947 33 H 4.150024 4.513187 3.632501 5.486135 5.771246 34 H 2.901651 4.138219 4.797319 4.180589 5.133443 35 H 4.585685 3.871391 4.122718 5.609732 5.026201 36 H 3.396505 3.027140 5.370722 4.181597 3.873807 37 H 4.567153 4.653688 4.315410 5.530937 5.601406 38 H 4.050255 2.937786 4.959919 5.113315 4.262216 39 H 3.355468 1.083154 6.668381 3.873819 2.151029 40 H 2.155724 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727553 4.830875 7.113647 4.420539 5.399415 43 H 7.614364 8.389060 2.218597 8.953254 9.637651 44 H 5.848149 4.977507 7.979145 6.432623 5.630218 45 H 9.289901 9.603799 2.749820 10.659573 10.943633 46 H 7.373688 6.661022 2.676362 8.640311 8.028283 47 H 11.289509 11.234505 4.665268 12.660541 12.614381 48 H 9.794309 8.868642 4.638838 11.035002 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118683 8.891062 0.000000 24 C 7.808639 2.546141 9.845984 0.000000 25 C 2.096542 7.723281 5.706254 7.934619 0.000000 26 C 8.868932 3.039610 11.152167 1.406588 9.066608 27 C 7.936420 3.785970 9.804173 1.406209 7.702178 28 C 9.889263 4.425659 12.257751 2.431607 9.869690 29 C 9.059464 4.970882 11.040482 2.431449 8.628034 30 C 9.982952 5.237013 12.215374 2.813405 9.676556 31 C 11.200050 6.645679 13.488124 4.245679 10.739958 32 H 4.987355 4.229479 4.849478 5.704778 6.083194 33 H 3.211531 3.872675 6.152168 4.639159 3.882418 34 H 2.657685 4.647858 5.123995 6.047189 4.151559 35 H 6.444108 4.884759 5.766845 4.929722 6.572526 36 H 6.206067 5.795438 4.357344 6.425138 6.646283 37 H 7.052038 4.632484 5.965931 5.385461 7.644048 38 H 3.708980 5.719581 5.165678 5.633069 3.180315 39 H 4.731571 7.338951 3.378339 7.478499 4.354884 40 H 5.081560 8.537157 2.164755 10.008282 6.384888 41 H 5.827952 9.486182 2.145993 9.897104 5.629579 42 H 1.080824 6.995112 5.199192 8.199060 3.155421 43 H 7.676019 1.079824 9.863064 2.953293 8.538010 44 H 3.141000 8.543575 6.308617 8.499114 1.081058 45 H 9.047007 2.742927 11.397145 2.166785 9.472314 46 H 7.318685 4.048891 8.898931 2.148982 6.977347 47 H 10.750890 5.085911 13.248466 3.414307 10.791236 48 H 9.363682 5.911744 11.191081 3.414182 8.700737 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737473 4.919907 6.828987 6.155795 7.016898 34 H 7.088883 6.485708 8.300292 7.790058 8.618194 35 H 6.265264 4.727610 7.209802 5.916496 7.067703 36 H 7.719045 6.400119 8.782344 7.643948 8.757381 37 H 6.542011 5.591777 7.647018 6.848312 7.788457 38 H 6.968483 5.261089 7.813479 6.331181 7.543014 39 H 8.871372 7.075465 9.757762 8.151961 9.444720 40 H 11.180753 10.266055 12.418309 11.598639 12.618270 41 H 11.281336 9.550893 12.218193 10.634135 11.930887 42 H 9.191313 8.490154 10.293127 9.670338 10.518891 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628233 8.115846 10.317766 8.917055 9.997336 45 H 1.084709 3.408052 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268788 0.000000 34 H 9.977623 2.631076 1.779307 0.000000 35 H 8.313089 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558130 1.775899 37 H 9.103280 2.482567 4.865171 4.903080 1.774249 38 H 8.706561 4.050764 2.605249 3.473452 3.495096 39 H 10.594624 4.317731 4.553260 4.597395 3.562721 40 H 13.977863 4.505860 6.160834 4.659635 6.480031 41 H 13.078838 5.804857 6.626887 6.134029 5.586657 42 H 11.782961 4.949542 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723454 5.438737 5.937394 44 H 10.961317 7.016727 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949258 7.117137 6.727735 46 H 4.607560 5.584862 4.428592 5.976723 3.873369 47 H 2.679847 8.980371 7.719602 9.141916 8.228040 48 H 2.681615 8.062941 6.639344 8.306963 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718243 2.451176 0.000000 40 H 4.986714 6.178162 6.089541 4.956700 0.000000 41 H 4.538084 6.305106 4.812205 2.502809 4.302947 42 H 6.468260 7.227327 4.536300 5.386983 4.711027 43 H 6.827230 5.587352 6.720142 8.402113 9.377410 44 H 7.336351 8.394760 3.707971 4.753273 7.210393 45 H 8.027504 6.749919 7.501775 9.376941 11.219754 46 H 5.571650 4.982004 4.346220 6.057607 9.511339 47 H 9.767178 8.559477 8.845158 10.815283 13.320750 48 H 7.890377 7.263312 6.407472 8.122905 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670418 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718434 9.246690 2.269492 10.116248 0.000000 46 H 8.533419 7.937007 4.799434 7.367479 4.300682 47 H 13.268797 11.107462 4.719934 11.245544 2.456075 48 H 10.577499 10.065087 6.354230 8.869337 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693689 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063066123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 -0.000001127 -0.000000860 2 9 0.000000083 -0.000001154 -0.000000081 3 9 -0.000000015 -0.000000002 -0.000000107 4 8 -0.000000190 0.000000372 0.000000209 5 7 -0.000000146 -0.000000473 0.000001267 6 7 -0.000000188 -0.000000088 -0.000000388 7 7 -0.000000327 0.000000023 0.000001354 8 7 -0.000000259 -0.000000605 0.000001902 9 7 -0.000000332 0.000001458 0.000000138 10 6 -0.000000016 -0.000000157 0.000000174 11 6 0.000000147 -0.000000170 -0.000000577 12 6 0.000000028 -0.000000562 0.000000436 13 6 0.000000054 -0.000000038 -0.000000284 14 6 0.000000222 0.000000355 -0.000001095 15 6 0.000000319 -0.000000284 -0.000000807 16 6 0.000000059 -0.000000548 -0.000000321 17 6 -0.000000054 0.000000485 0.000000220 18 6 0.000000045 -0.000000215 -0.000000608 19 6 0.000000019 -0.000000576 -0.000000200 20 6 -0.000000101 0.000000491 0.000000123 21 6 -0.000000143 -0.000000973 0.000001280 22 6 0.000000245 -0.000000901 -0.000000578 23 6 0.000000166 0.000000002 -0.000000078 24 6 0.000000135 0.000000123 -0.000000386 25 6 -0.000000423 0.000000006 0.000001946 26 6 0.000000250 -0.000000079 -0.000000497 27 6 -0.000000089 0.000000757 -0.000000351 28 6 -0.000000033 0.000000230 -0.000000347 29 6 -0.000000062 0.000001063 -0.000000065 30 6 -0.000000067 0.000000840 -0.000000139 31 6 0.000000068 0.000001290 -0.000000139 32 1 0.000000334 -0.000000600 -0.000000812 33 1 -0.000000043 -0.000000526 0.000000536 34 1 0.000000068 -0.000000998 0.000000296 35 1 0.000000077 0.000000750 -0.000000911 36 1 0.000000179 0.000000457 -0.000001093 37 1 0.000000264 0.000000237 -0.000001541 38 1 -0.000000199 0.000000553 0.000000624 39 1 -0.000000103 0.000000911 0.000000220 40 1 0.000000176 -0.000000991 -0.000000285 41 1 -0.000000140 0.000000930 0.000000167 42 1 -0.000000112 -0.000001318 0.000001294 43 1 0.000000348 -0.000001166 -0.000000734 44 1 -0.000000474 0.000000280 0.000002245 45 1 0.000000181 -0.000000574 -0.000000615 46 1 -0.000000077 0.000000896 -0.000000148 47 1 0.000000075 0.000000065 -0.000000433 48 1 -0.000000198 0.000001551 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000061 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -5.28D-11 DEPred=-1.64D-11 R= 3.23D+00 Trust test= 3.23D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.13765453D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 1.09304 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.699738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798324 2.573594 2 9 0 -3.572333 -1.095916 1.759667 3 9 0 -7.055160 -1.116402 -1.391840 4 8 0 -0.881664 0.251767 -1.296560 5 7 0 -2.100864 2.061812 0.695105 6 7 0 1.546230 -1.029833 0.246296 7 7 0 -1.783322 2.763936 -0.428279 8 7 0 -3.431123 3.812776 0.715488 9 7 0 8.647342 1.037871 -1.643449 10 6 0 -1.568007 -0.225721 -0.156626 11 6 0 -0.895568 -1.586824 0.253541 12 6 0 -1.421192 0.808180 0.996145 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554458 -0.941473 15 6 0 0.474558 -1.415536 0.869726 16 6 0 -3.985493 -0.887744 0.477578 17 6 0 -3.549150 -0.280405 -1.777047 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327563 -1.112583 0.206098 20 6 0 -4.888646 -0.493075 -2.102013 21 6 0 -3.084929 2.704283 1.356085 22 6 0 2.416299 -1.385629 2.367686 23 6 0 -5.756778 -0.905722 -1.099525 24 6 0 3.951663 -0.572754 0.506307 25 6 0 -2.611852 3.799156 -0.368137 26 6 0 5.139246 -0.613983 1.258925 27 6 0 4.010814 -0.107314 -0.819322 28 6 0 6.345896 -0.201135 0.711878 29 6 0 5.213352 0.307405 -1.376619 30 6 0 6.392705 0.264628 -0.614120 31 6 0 7.636226 0.691120 -1.182602 32 1 0 -1.540982 -2.026102 1.019277 33 1 0 -0.359508 1.019331 1.139408 34 1 0 -1.841212 0.425652 1.925557 35 1 0 -0.158879 -2.148436 -1.712444 36 1 0 -1.805014 -2.721177 -1.371823 37 1 0 -0.415313 -3.518359 -0.614485 38 1 0 -1.052802 1.212440 -1.364465 39 1 0 -2.850137 0.033523 -2.542588 40 1 0 -6.007881 -1.435813 0.984250 41 1 0 -5.258274 -0.344620 -3.109983 42 1 0 -3.504671 2.338142 2.282334 43 1 0 3.104593 -1.445427 3.197563 44 1 0 -2.617163 4.566075 -1.130038 45 1 0 5.127239 -0.977056 2.280995 46 1 0 3.098148 -0.075217 -1.402121 47 1 0 7.255156 -0.238567 1.301759 48 1 0 5.246846 0.665938 -2.399684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784497 4.697074 0.000000 4 O 4.674961 4.289111 6.324003 0.000000 5 N 5.155356 3.642768 6.245113 2.954563 0.000000 6 N 2.575860 5.338010 8.756420 3.149218 4.802186 7 N 6.021772 4.783944 6.616476 2.806758 1.362279 8 N 7.242198 5.020508 6.470802 4.819633 2.199063 9 N 9.388164 12.862920 15.851586 9.567667 11.047227 10 C 3.913736 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392899 2.404875 3.867850 12 C 3.743287 2.972533 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948434 14 C 3.922589 4.126609 6.419978 2.829398 5.063888 15 C 1.768499 4.155897 7.867707 3.051563 4.330732 16 C 5.261372 1.363008 3.601369 3.752306 3.506997 17 C 6.304471 3.629593 3.624828 2.762165 3.700683 18 C 2.554217 6.269537 10.021438 4.438878 5.672145 19 C 6.561752 2.344075 2.353298 4.887275 4.552747 20 C 7.443159 4.124157 2.363614 4.154449 4.703515 21 C 6.040743 3.852525 6.157228 4.231517 1.348350 22 C 1.725421 6.026387 10.193874 5.194644 5.923440 23 C 7.528239 3.603187 1.347453 5.014513 5.039114 24 C 4.000363 7.645595 11.182516 5.224099 6.603761 25 C 7.163256 5.423264 6.704750 4.054563 2.099989 26 C 4.729097 8.739257 12.489297 6.597832 7.739313 27 C 4.998042 8.070479 11.126626 4.928797 6.659670 28 C 6.106560 10.013479 13.596016 7.515090 8.744654 29 C 6.318790 9.433656 12.350864 6.095796 7.801778 30 C 6.798242 10.333824 13.540944 7.306322 8.779786 31 C 8.226543 11.725282 14.803640 8.529975 10.010769 32 H 2.780859 2.353681 6.086641 3.314587 4.138792 33 H 3.351897 3.896311 7.469962 2.606865 2.077617 34 H 3.478418 2.310729 6.369326 3.366453 2.063602 35 H 4.396069 4.981468 6.980443 2.540935 5.224346 36 H 4.792160 3.946026 5.489967 3.113943 5.218880 37 H 3.806425 4.633746 7.103608 3.859606 5.974481 38 H 5.276013 4.629983 6.438366 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339894 3.893331 40 H 6.955278 2.578506 2.616222 5.859020 5.251835 41 H 8.399981 5.207719 2.603164 4.774819 5.498987 42 H 5.943786 3.474264 6.167609 4.903225 2.136897 43 H 2.457793 6.838936 11.153092 6.242424 6.757204 44 H 8.098452 6.428132 7.214909 4.653272 3.141504 45 H 4.459626 8.715989 12.724778 7.100410 7.999702 46 H 4.926664 7.452117 10.206559 3.994617 5.999581 47 H 6.805867 10.871028 14.588051 8.555673 9.653749 48 H 7.141063 9.908696 12.471241 6.240758 8.094135 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642118 12.615625 0.000000 10 C 3.241514 3.009684 4.532245 10.400032 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474148 4.460145 11.857893 1.542538 14 C 3.050989 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538378 4.359461 4.739073 12.953581 2.585484 17 C 5.533395 3.768997 4.793829 12.268257 2.560016 18 C 1.384441 6.012511 7.770596 6.883894 4.468700 19 C 6.874409 5.290698 5.302370 14.259848 3.879737 20 C 6.870974 4.801306 5.348181 13.630005 3.857804 21 C 6.051685 2.209456 1.326262 12.223760 3.629637 22 C 2.320325 6.532467 7.996594 7.796695 4.857184 23 C 7.427016 5.450258 5.564816 14.544830 4.347098 24 C 2.462242 6.700522 8.589654 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662785 4.163409 26 C 3.756077 7.885363 9.661405 4.843463 6.865987 27 C 2.839147 6.478348 8.550156 4.846445 5.619291 28 C 4.892883 8.727874 10.568898 3.518430 7.961455 29 C 4.227274 7.475783 9.559889 3.520947 6.910820 30 C 5.089623 8.551519 10.529236 2.596307 7.988909 31 C 6.487795 9.674371 11.654771 1.164033 9.306510 32 H 3.334805 5.009851 6.144706 10.967223 2.150547 33 H 2.937441 2.743818 4.173471 9.426981 2.165717 34 H 4.051310 3.318353 3.932518 11.096052 2.198730 35 H 2.827601 5.330974 7.220698 9.365193 2.846585 36 H 4.087761 5.565717 7.049372 11.111074 2.785710 37 H 3.283497 6.432211 8.038002 10.195573 3.518495 38 H 3.791741 1.953776 4.091988 9.705725 1.947464 39 H 5.313816 3.614353 5.023481 11.576234 2.721007 40 H 7.600920 6.122093 5.853170 15.093027 4.741139 41 H 7.618097 5.378657 5.937732 14.050913 4.728058 42 H 6.403148 3.239100 2.152896 12.836429 4.033930 43 H 3.363211 7.399809 8.747856 7.766867 5.879750 44 H 7.109313 2.106054 2.153127 11.815282 5.000957 45 H 4.119030 8.312101 9.931710 5.643786 7.164692 46 H 2.457035 5.730436 7.888735 5.664870 4.831864 47 H 5.859347 9.679986 11.443498 3.498818 8.942889 48 H 4.855040 7.596795 9.742383 3.503370 7.229702 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117805 1.398046 3.853122 4.508259 17 C 3.587690 3.661122 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874758 5.847802 20 C 4.763360 4.828569 2.447246 4.711099 6.200494 21 C 4.941913 2.548094 3.665137 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091763 5.111419 2.804633 5.212387 6.554953 24 C 4.958616 5.569065 7.078228 5.360965 3.596195 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194852 6.717957 8.379648 6.637381 4.749030 27 C 5.235701 5.800063 7.084975 5.411794 4.131518 28 C 7.387084 7.837550 9.481628 7.716451 5.997691 29 C 6.600335 7.063848 8.354741 6.686939 5.520033 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946678 9.316515 10.778632 9.055796 7.742063 32 H 1.093561 2.836906 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260864 3.141264 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798053 3.772359 39 H 3.776798 3.894176 2.133264 3.661264 4.979684 40 H 5.166477 5.106208 3.433352 5.650709 6.483481 41 H 5.647086 5.736936 3.432412 5.415954 7.060475 42 H 5.131158 2.887205 3.962616 6.447267 5.649763 43 H 4.968757 5.514319 7.241448 5.806996 3.512379 44 H 6.537305 4.480265 5.094934 7.347584 7.024064 45 H 6.384088 6.907956 8.652037 6.940986 4.881740 46 H 4.579950 5.191965 6.236111 4.654890 3.720346 47 H 8.327716 8.744604 10.467181 8.689966 6.895536 48 H 7.060014 7.484291 8.597894 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805975 4.352055 6.840910 4.573876 5.043306 22 C 6.693530 7.347579 1.374771 8.044528 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846105 1.474391 9.299762 9.217415 25 C 4.956728 4.416602 7.272370 5.641809 5.158814 26 C 9.162222 9.209595 2.517896 10.531436 10.576821 27 C 8.138301 7.622352 2.489576 9.448139 8.999693 28 C 10.356830 10.203577 3.790191 11.719907 11.585255 29 C 9.459660 8.791320 3.771811 10.753244 10.159592 30 C 10.498893 10.024467 4.287609 11.829377 11.404245 31 C 11.845394 11.243214 5.719867 13.162130 12.614279 32 H 2.750442 3.860003 4.323019 3.979193 4.826953 33 H 4.150027 4.513186 3.632496 5.486137 5.771245 34 H 2.901654 4.138218 4.797319 4.180593 5.133443 35 H 4.585686 3.871389 4.122719 5.609732 5.026199 36 H 3.396505 3.027142 5.370723 4.181598 3.873810 37 H 4.567156 4.653690 4.315413 5.530942 5.601409 38 H 4.050255 2.937782 4.959913 5.113314 4.262212 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727557 4.830874 7.113645 4.420543 5.399415 43 H 7.614371 8.389060 2.218597 8.953263 9.637653 44 H 5.848154 4.977509 7.979134 6.432627 5.630220 45 H 9.289896 9.603789 2.749821 10.659571 10.943626 46 H 7.373699 6.661025 2.676363 8.640319 8.028283 47 H 11.289504 11.234493 4.665269 12.660537 12.614371 48 H 9.794317 8.868641 4.638838 11.035007 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723277 5.706257 7.934606 0.000000 26 C 8.868900 3.039610 11.152163 1.406588 9.066567 27 C 7.936438 3.785972 9.804174 1.406209 7.702193 28 C 9.889233 4.425659 12.257746 2.431607 9.869651 29 C 9.059479 4.970884 11.040480 2.431450 8.628045 30 C 9.982944 5.237014 12.215370 2.813406 9.676540 31 C 11.200041 6.645680 13.488119 4.245680 10.739941 32 H 4.987359 4.229478 4.849486 5.704778 6.083198 33 H 3.211531 3.872674 6.152169 4.639153 3.882418 34 H 2.657685 4.647861 5.123997 6.047188 4.151559 35 H 6.444107 4.884759 5.766843 4.929724 6.572525 36 H 6.206068 5.795438 4.357346 6.425139 6.646286 37 H 7.052040 4.632484 5.965935 5.385465 7.644049 38 H 3.708979 5.719578 5.165675 5.633060 3.180315 39 H 4.731568 7.338946 3.378339 7.478490 4.354883 40 H 5.081564 8.537167 2.164755 10.008287 6.384893 41 H 5.827950 9.486181 2.145993 9.897097 5.629579 42 H 1.080824 6.995115 5.199194 8.199055 3.155421 43 H 7.676023 1.079824 9.863070 2.953294 8.538009 44 H 3.141000 8.543570 6.308620 8.499098 1.081058 45 H 9.046956 2.742926 11.397141 2.166785 9.472255 46 H 7.318727 4.048894 8.898934 2.148982 6.977391 47 H 10.750846 5.085911 13.248460 3.414307 10.791181 48 H 9.363713 5.911746 11.191080 3.414182 8.700768 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737447 4.919925 6.828965 6.155810 7.016895 34 H 7.088867 6.485724 8.300278 7.790071 8.618194 35 H 6.265278 4.727597 7.209813 5.916485 7.067704 36 H 7.719058 6.400108 8.782355 7.643938 8.757382 37 H 6.542033 5.591760 7.647036 6.848298 7.788460 38 H 6.968461 5.261096 7.813458 6.331186 7.543006 39 H 8.871359 7.075460 9.757748 8.151954 9.444709 40 H 11.180755 10.266061 12.418310 11.598645 12.618273 41 H 11.281328 9.550887 12.218182 10.634126 11.930877 42 H 9.191285 8.490173 10.293102 9.670354 10.518886 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628189 8.115860 10.317722 8.917064 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977622 2.631079 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731508 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903083 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495092 39 H 10.594612 4.317734 4.553257 4.597392 3.562718 40 H 13.977866 4.505869 6.160838 4.659640 6.480032 41 H 13.078826 5.804863 6.626885 6.134029 5.586654 42 H 11.782956 4.949547 3.596887 2.559689 6.876188 43 H 6.654801 5.163669 4.723455 5.438743 5.937393 44 H 10.961297 7.016731 4.777739 5.204024 7.174052 45 H 4.590679 6.867139 5.949216 7.117108 6.727758 46 H 4.607560 5.584858 4.428633 5.976754 3.873340 47 H 2.679847 8.980374 7.719570 9.141893 8.228057 48 H 2.681615 8.062938 6.639372 8.306986 6.133095 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170386 4.718243 2.451170 0.000000 40 H 4.986715 6.178168 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812200 2.502809 4.302947 42 H 6.468262 7.227330 4.536299 5.386980 4.711032 43 H 6.827230 5.587351 6.720140 8.402109 9.377421 44 H 7.336355 8.394761 3.707972 4.753273 7.210398 45 H 8.027526 6.749956 7.501744 9.376927 11.219754 46 H 5.571627 4.981968 4.346247 6.057606 9.511348 47 H 9.767194 8.559505 8.845131 10.815266 13.320749 48 H 7.890360 7.263286 6.407488 8.122900 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916975 4.170808 9.359743 0.000000 45 H 11.718426 9.246643 2.269485 10.116185 0.000000 46 H 8.533415 7.937048 4.799438 7.367523 4.300682 47 H 13.268785 11.107422 4.719932 11.245484 2.456074 48 H 10.577490 10.065119 6.354234 8.869369 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060224453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2981 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1478 494. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000001073 -0.000000794 2 9 0.000000279 -0.000001069 -0.000000494 3 9 0.000000018 -0.000000013 -0.000000106 4 8 0.000000013 0.000000642 0.000000172 5 7 -0.000000201 -0.000000488 0.000000926 6 7 0.000000302 0.000000083 -0.000000548 7 7 -0.000000183 0.000000031 0.000001330 8 7 -0.000000370 -0.000000673 0.000001996 9 7 -0.000000065 0.000001557 0.000000014 10 6 0.000000017 -0.000000015 -0.000000099 11 6 0.000000161 -0.000000211 -0.000000641 12 6 -0.000000067 -0.000000630 0.000000507 13 6 -0.000000047 -0.000000074 0.000000241 14 6 0.000000131 0.000000336 -0.000001054 15 6 0.000000040 -0.000000397 -0.000000468 16 6 0.000000154 -0.000000607 0.000000065 17 6 -0.000000086 0.000000486 -0.000000024 18 6 0.000000238 -0.000000236 -0.000000553 19 6 0.000000182 -0.000000570 -0.000000163 20 6 -0.000000054 0.000000530 0.000000004 21 6 -0.000000229 -0.000000798 0.000001542 22 6 0.000000230 -0.000000836 -0.000000808 23 6 -0.000000098 -0.000000034 -0.000000064 24 6 0.000000002 0.000000123 -0.000000463 25 6 -0.000000316 -0.000000185 0.000001906 26 6 0.000000006 -0.000000139 -0.000000502 27 6 0.000000019 0.000000708 -0.000000107 28 6 0.000000119 0.000000261 -0.000000419 29 6 -0.000000130 0.000001098 -0.000000075 30 6 -0.000000081 0.000000851 -0.000000196 31 6 -0.000000312 0.000001143 0.000000059 32 1 0.000000128 -0.000000597 -0.000000781 33 1 -0.000000050 -0.000000566 0.000000507 34 1 0.000000023 -0.000001073 0.000000358 35 1 0.000000105 0.000000759 -0.000000919 36 1 0.000000153 0.000000451 -0.000001099 37 1 0.000000278 0.000000241 -0.000001515 38 1 -0.000000165 0.000000503 0.000000663 39 1 -0.000000177 0.000000868 0.000000191 40 1 0.000000170 -0.000000979 -0.000000309 41 1 -0.000000135 0.000000936 0.000000141 42 1 -0.000000093 -0.000001362 0.000001262 43 1 0.000000263 -0.000001177 -0.000000769 44 1 -0.000000472 0.000000263 0.000002235 45 1 0.000000208 -0.000000585 -0.000000680 46 1 -0.000000064 0.000000922 -0.000000145 47 1 0.000000084 0.000000045 -0.000000436 48 1 -0.000000188 0.000001550 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000064 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.64D-11 DEPred=-8.70D-12 R=-4.18D+00 Trust test=-4.18D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.87083853D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.026175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798306 2.573599 2 9 0 -3.572323 -1.095907 1.759670 3 9 0 -7.055160 -1.116419 -1.391827 4 8 0 -0.881663 0.251770 -1.296565 5 7 0 -2.100869 2.061817 0.695095 6 7 0 1.546232 -1.029830 0.246297 7 7 0 -1.783331 2.763936 -0.428293 8 7 0 -3.431135 3.812775 0.715474 9 7 0 8.647348 1.037865 -1.643442 10 6 0 -1.568006 -0.225716 -0.156631 11 6 0 -0.895567 -1.586818 0.253542 12 6 0 -1.421193 0.808187 0.996138 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814542 -2.554457 -0.941468 15 6 0 0.474558 -1.415528 0.869729 16 6 0 -3.985488 -0.887742 0.477581 17 6 0 -3.549153 -0.280413 -1.777048 18 6 0 2.658456 -1.001094 1.070194 19 6 0 -5.327558 -1.112586 0.206106 20 6 0 -4.888649 -0.493088 -2.102010 21 6 0 -3.084936 2.704286 1.356074 22 6 0 2.416298 -1.385616 2.367690 23 6 0 -5.756777 -0.905733 -1.099517 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611865 3.799153 -0.368153 26 6 0 5.139256 -0.614033 1.258912 27 6 0 4.010809 -0.107270 -0.819304 28 6 0 6.345907 -0.201187 0.711866 29 6 0 5.213348 0.307448 -1.376600 30 6 0 6.392709 0.264624 -0.614115 31 6 0 7.636231 0.691114 -1.182596 32 1 0 -1.540982 -2.026093 1.019278 33 1 0 -0.359509 1.019342 1.139400 34 1 0 -1.841211 0.425660 1.925552 35 1 0 -0.158875 -2.148437 -1.712439 36 1 0 -1.805011 -2.721177 -1.371818 37 1 0 -0.415311 -3.518356 -0.614476 38 1 0 -1.052804 1.212442 -1.364473 39 1 0 -2.850143 0.033513 -2.542593 40 1 0 -6.007872 -1.435815 0.984261 41 1 0 -5.258280 -0.344640 -3.109980 42 1 0 -3.504674 2.338147 2.282326 43 1 0 3.104590 -1.445408 3.197569 44 1 0 -2.617180 4.566070 -1.130057 45 1 0 5.127254 -0.977146 2.280968 46 1 0 3.098138 -0.075137 -1.402092 47 1 0 7.255173 -0.238657 1.301735 48 1 0 5.246837 0.666017 -2.399653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457575 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674962 4.289109 6.324007 0.000000 5 N 5.155352 3.642762 6.245112 2.954563 0.000000 6 N 2.575860 5.338001 8.756419 3.149222 4.802191 7 N 6.021772 4.783938 6.616474 2.806756 1.362279 8 N 7.242194 5.020502 6.470798 4.819633 2.199063 9 N 9.388163 12.862911 15.851592 9.567671 11.047234 10 C 3.913735 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110376 6.392895 2.404877 3.867849 12 C 3.743284 2.972527 6.414676 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948431 14 C 3.922590 4.126604 6.419975 2.829401 5.063887 15 C 1.768499 4.155887 7.867703 3.051565 4.330732 16 C 5.261363 1.363008 3.601370 3.752307 3.506993 17 C 6.304469 3.629592 3.624829 2.762170 3.700684 18 C 2.554217 6.269527 10.021436 4.438882 5.672151 19 C 6.561741 2.344075 2.353298 4.887276 4.552743 20 C 7.443155 4.124157 2.363614 4.154454 4.703514 21 C 6.040738 3.852519 6.157225 4.231517 1.348350 22 C 1.725421 6.026375 10.193868 5.194647 5.923442 23 C 7.528231 3.603187 1.347453 5.014517 5.039112 24 C 4.000362 7.645586 11.182517 5.224104 6.603770 25 C 7.163254 5.423257 6.704746 4.054562 2.099988 26 C 4.729097 8.739254 12.489299 6.597845 7.739346 27 C 4.998041 8.070465 11.126627 4.928791 6.659651 28 C 6.106560 10.013476 13.596020 7.515101 8.744684 29 C 6.318788 9.433642 12.350867 6.095791 7.801762 30 C 6.798241 10.333816 13.540948 7.306326 8.779795 31 C 8.226542 11.725274 14.803645 8.529979 10.010777 32 H 2.780860 2.353671 6.086632 3.314588 4.138788 33 H 3.351897 3.896304 7.469961 2.606863 2.077617 34 H 3.478411 2.310721 6.369323 3.366453 2.063602 35 H 4.396070 4.981464 6.980444 2.540939 5.224347 36 H 4.792161 3.946025 5.489965 3.113944 5.218879 37 H 3.806426 4.633740 7.103602 3.859609 5.974480 38 H 5.276014 4.629980 6.438370 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339900 3.893334 40 H 6.955265 2.578507 2.616222 5.859021 5.251830 41 H 8.399978 5.207719 2.603165 4.774825 5.498988 42 H 5.943778 3.474258 6.167606 4.903225 2.136897 43 H 2.457794 6.838923 11.153085 6.242425 6.757204 44 H 8.098451 6.428125 7.214905 4.653270 3.141503 45 H 4.459626 8.715991 12.724780 7.100427 7.999753 46 H 4.926663 7.452097 10.206558 3.994599 5.999536 47 H 6.805867 10.871028 14.588056 8.555688 9.653793 48 H 7.141062 9.908679 12.471243 6.240747 8.094103 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642132 12.615639 0.000000 10 C 3.241516 3.009682 4.532243 10.400033 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570179 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474144 4.460140 11.857896 1.542538 14 C 3.050988 5.430212 7.080512 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359456 4.739068 12.953580 2.585483 17 C 5.533398 3.768996 4.793827 12.268265 2.560017 18 C 1.384441 6.012520 7.770604 6.883894 4.468702 19 C 6.874406 5.290694 5.302364 14.259848 3.879736 20 C 6.870977 4.801305 5.348179 13.630014 3.857804 21 C 6.051689 2.209457 1.326262 12.223769 3.629637 22 C 2.320325 6.532472 7.996597 7.796693 4.857185 23 C 7.427015 5.450256 5.564811 14.544836 4.347098 24 C 2.462241 6.700535 8.589666 5.409710 5.570161 25 C 6.402062 1.327313 1.358541 11.662802 4.163407 26 C 3.756075 7.885401 9.661447 4.843463 6.865997 27 C 2.839149 6.478331 8.550136 4.846445 5.619283 28 C 4.892882 8.727911 10.568938 3.518430 7.961464 29 C 4.227275 7.475770 9.559873 3.520947 6.910814 30 C 5.089623 8.551533 10.529249 2.596307 7.988911 31 C 6.487794 9.674384 11.654785 1.164033 9.306512 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426983 2.165717 34 H 4.051310 3.318353 3.932517 11.096052 2.198731 35 H 2.827600 5.330976 7.220699 9.365193 2.846585 36 H 4.087760 5.565715 7.049369 11.111074 2.785710 37 H 3.283495 6.432211 8.038000 10.195573 3.518495 38 H 3.791748 1.953775 4.091988 9.705733 1.947463 39 H 5.313823 3.614355 5.023481 11.576247 2.721009 40 H 7.600915 6.122088 5.853163 15.093024 4.741138 41 H 7.618101 5.378658 5.937731 14.050927 4.728059 42 H 6.403150 3.239101 2.152896 12.836433 4.033929 43 H 3.363211 7.399813 8.747856 7.766865 5.879750 44 H 7.109321 2.106054 2.153127 11.815303 5.000954 45 H 4.119027 8.312158 9.931774 5.643786 7.164708 46 H 2.457039 5.730389 7.888684 5.664870 4.831847 47 H 5.859345 9.680037 11.443556 3.498818 8.942902 48 H 4.855042 7.596762 9.742345 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175927 3.117802 1.398045 3.853120 4.508253 17 C 3.587689 3.661123 1.400493 3.653432 4.948148 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457544 4.424162 2.458007 4.874754 5.847796 20 C 4.763357 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628203 6.237231 4.770225 2.452578 23 C 5.091760 5.111417 2.804633 5.212385 6.554949 24 C 4.958616 5.569070 7.078230 5.360963 3.596194 25 C 5.686903 3.496408 4.291717 6.627776 6.184760 26 C 6.194850 6.717980 8.379656 6.637366 4.749028 27 C 5.235703 5.800046 7.084971 5.411808 4.131518 28 C 7.387082 7.837569 9.481635 7.716439 5.997690 29 C 6.600337 7.063834 8.354738 6.686950 5.520034 30 C 7.569652 7.996589 9.478828 7.745892 6.328445 31 C 8.946677 9.316518 10.778635 9.055796 7.742063 32 H 1.093561 2.836904 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761004 3.798055 3.772362 39 H 3.776799 3.894179 2.133264 3.661265 4.979688 40 H 5.166471 5.106204 3.433351 5.650705 6.483474 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514318 7.241446 5.806997 3.512379 44 H 6.537303 4.480265 5.094928 7.347582 7.024066 45 H 6.384083 6.907992 8.652047 6.940961 4.881737 46 H 4.579954 5.191928 6.236101 4.654918 3.720348 47 H 8.327713 8.744633 10.467191 8.689948 6.895535 48 H 7.060017 7.484265 8.597888 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805970 4.352055 6.840915 4.573871 5.043305 22 C 6.693523 7.347580 1.374771 8.044520 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846111 1.474391 9.299759 9.217419 25 C 4.956722 4.416600 7.272380 5.641804 5.158812 26 C 9.162224 9.209604 2.517896 10.531437 10.576828 27 C 8.138293 7.622354 2.489575 9.448134 8.999697 28 C 10.356832 10.203587 3.790191 11.719908 11.585264 29 C 9.459654 8.791323 3.771810 10.753240 10.159597 30 C 10.498891 10.024475 4.287608 11.829376 11.404253 31 C 11.845392 11.243222 5.719866 13.162130 12.614288 32 H 2.750434 3.859999 4.323019 3.979184 4.826947 33 H 4.150023 4.513187 3.632501 5.486134 5.771246 34 H 2.901650 4.138219 4.797319 4.180588 5.133442 35 H 4.585685 3.871392 4.122718 5.609732 5.026202 36 H 3.396504 3.027140 5.370722 4.181597 3.873807 37 H 4.567152 4.653688 4.315410 5.530936 5.601406 38 H 4.050255 2.937787 4.959919 5.113316 4.262217 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727552 4.830875 7.113647 4.420538 5.399414 43 H 7.614364 8.389060 2.218597 8.953254 9.637651 44 H 5.848147 4.977506 7.979146 6.432621 5.630216 45 H 9.289901 9.603800 2.749820 10.659573 10.943633 46 H 7.373686 6.661021 2.676362 8.640310 8.028283 47 H 11.289509 11.234506 4.665268 12.660541 12.614382 48 H 9.794308 8.868642 4.638838 11.035001 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118682 8.891061 0.000000 24 C 7.808639 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706253 7.934620 0.000000 26 C 8.868935 3.039610 11.152167 1.406588 9.066611 27 C 7.936417 3.785970 9.804173 1.406209 7.702175 28 C 9.889266 4.425659 12.257752 2.431607 9.869693 29 C 9.059462 4.970882 11.040482 2.431449 8.628032 30 C 9.982952 5.237013 12.215374 2.813405 9.676556 31 C 11.200050 6.645678 13.488124 4.245679 10.739958 32 H 4.987354 4.229478 4.849477 5.704778 6.083194 33 H 3.211531 3.872677 6.152168 4.639159 3.882418 34 H 2.657685 4.647858 5.123994 6.047189 4.151559 35 H 6.444108 4.884759 5.766845 4.929722 6.572526 36 H 6.206066 5.795438 4.357344 6.425138 6.646282 37 H 7.052038 4.632483 5.965930 5.385462 7.644048 38 H 3.708980 5.719582 5.165678 5.633069 3.180315 39 H 4.731570 7.338952 3.378339 7.478500 4.354883 40 H 5.081559 8.537157 2.164755 10.008281 6.384887 41 H 5.827951 9.486182 2.145993 9.897104 5.629578 42 H 1.080824 6.995113 5.199191 8.199060 3.155421 43 H 7.676020 1.079824 9.863064 2.953293 8.538012 44 H 3.141000 8.543577 6.308615 8.499114 1.081058 45 H 9.047012 2.742928 11.397145 2.166785 9.472320 46 H 7.318679 4.048891 8.898930 2.148982 6.977341 47 H 10.750894 5.085911 13.248467 3.414307 10.791241 48 H 9.363678 5.911744 11.191081 3.414182 8.700732 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737475 4.919904 6.828989 6.155792 7.016898 34 H 7.088885 6.485706 8.300293 7.790056 8.618194 35 H 6.265263 4.727612 7.209801 5.916497 7.067703 36 H 7.719044 6.400121 8.782344 7.643949 8.757382 37 H 6.542010 5.591780 7.647017 6.848315 7.788458 38 H 6.968484 5.261086 7.813479 6.331179 7.543014 39 H 8.871373 7.075465 9.757763 8.151961 9.444721 40 H 11.180753 10.266054 12.418308 11.598639 12.618269 41 H 11.281337 9.550893 12.218194 10.634135 11.930888 42 H 9.191315 8.490151 10.293130 9.670335 10.518890 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628237 8.115844 10.317769 8.917052 9.997336 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268788 0.000000 34 H 9.977622 2.631076 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558130 1.775899 37 H 9.103281 2.482567 4.865171 4.903080 1.774249 38 H 8.706560 4.050764 2.605249 3.473452 3.495096 39 H 10.594625 4.317731 4.553261 4.597395 3.562722 40 H 13.977863 4.505859 6.160834 4.659634 6.480030 41 H 13.078838 5.804857 6.626887 6.134029 5.586657 42 H 11.782961 4.949542 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723456 5.438738 5.937393 44 H 10.961317 7.016726 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949261 7.117140 6.727732 46 H 4.607560 5.584863 4.428587 5.976719 3.873373 47 H 2.679847 8.980371 7.719605 9.141918 8.228039 48 H 2.681615 8.062942 6.639341 8.306960 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718243 2.451177 0.000000 40 H 4.986714 6.178161 6.089541 4.956700 0.000000 41 H 4.538084 6.305106 4.812206 2.502809 4.302947 42 H 6.468260 7.227326 4.536300 5.386983 4.711025 43 H 6.827230 5.587352 6.720143 8.402114 9.377409 44 H 7.336351 8.394760 3.707971 4.753272 7.210392 45 H 8.027502 6.749916 7.501777 9.376942 11.219754 46 H 5.571653 4.982009 4.346216 6.057606 9.511338 47 H 9.767177 8.559476 8.845159 10.815284 13.320749 48 H 7.890380 7.263316 6.407469 8.122905 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670419 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718434 9.246694 2.269492 10.116254 0.000000 46 H 8.533419 7.937002 4.799434 7.367473 4.300682 47 H 13.268797 11.107466 4.719934 11.245549 2.456075 48 H 10.577499 10.065083 6.354229 8.869332 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063655511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2264 2102. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001129 -0.000000829 2 9 0.000000063 -0.000001171 -0.000000030 3 9 0.000000031 0.000000006 -0.000000094 4 8 -0.000000224 0.000000350 0.000000230 5 7 -0.000000094 -0.000000531 0.000001248 6 7 -0.000000087 -0.000000023 -0.000000449 7 7 -0.000000393 0.000000043 0.000001447 8 7 -0.000000248 -0.000000576 0.000001869 9 7 -0.000000284 0.000001476 0.000000116 10 6 -0.000000000 -0.000000129 0.000000152 11 6 0.000000131 -0.000000174 -0.000000616 12 6 0.000000022 -0.000000525 0.000000459 13 6 0.000000073 -0.000000046 -0.000000286 14 6 0.000000212 0.000000357 -0.000001085 15 6 0.000000268 -0.000000318 -0.000000772 16 6 0.000000025 -0.000000544 -0.000000384 17 6 -0.000000058 0.000000480 0.000000223 18 6 0.000000065 -0.000000272 -0.000000512 19 6 0.000000017 -0.000000573 -0.000000216 20 6 -0.000000093 0.000000489 0.000000137 21 6 -0.000000129 -0.000000991 0.000001289 22 6 0.000000248 -0.000000865 -0.000000625 23 6 0.000000130 -0.000000008 -0.000000072 24 6 0.000000126 0.000000119 -0.000000377 25 6 -0.000000419 0.000000053 0.000001878 26 6 0.000000196 -0.000000091 -0.000000499 27 6 -0.000000096 0.000000741 -0.000000297 28 6 -0.000000032 0.000000217 -0.000000319 29 6 -0.000000093 0.000001071 -0.000000090 30 6 -0.000000039 0.000000846 -0.000000145 31 6 0.000000027 0.000001275 -0.000000118 32 1 0.000000331 -0.000000601 -0.000000811 33 1 -0.000000037 -0.000000532 0.000000537 34 1 0.000000085 -0.000000998 0.000000296 35 1 0.000000090 0.000000757 -0.000000925 36 1 0.000000175 0.000000459 -0.000001091 37 1 0.000000272 0.000000229 -0.000001537 38 1 -0.000000212 0.000000532 0.000000629 39 1 -0.000000099 0.000000918 0.000000214 40 1 0.000000172 -0.000000989 -0.000000289 41 1 -0.000000138 0.000000929 0.000000171 42 1 -0.000000111 -0.000001335 0.000001303 43 1 0.000000295 -0.000001162 -0.000000782 44 1 -0.000000477 0.000000286 0.000002246 45 1 0.000000186 -0.000000565 -0.000000643 46 1 -0.000000079 0.000000895 -0.000000154 47 1 0.000000079 0.000000067 -0.000000434 48 1 -0.000000192 0.000001553 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000069 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -9.55D-12 DEPred=-1.03D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.45678855D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002257 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 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0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-9.068117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798324 2.573595 2 9 0 -3.572334 -1.095914 1.759668 3 9 0 -7.055160 -1.116403 -1.391839 4 8 0 -0.881664 0.251765 -1.296560 5 7 0 -2.100863 2.061813 0.695104 6 7 0 1.546230 -1.029833 0.246297 7 7 0 -1.783321 2.763935 -0.428282 8 7 0 -3.431121 3.812777 0.715485 9 7 0 8.647341 1.037874 -1.643449 10 6 0 -1.568007 -0.225721 -0.156626 11 6 0 -0.895568 -1.586825 0.253542 12 6 0 -1.421192 0.808180 0.996144 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554460 -0.941471 15 6 0 0.474557 -1.415537 0.869727 16 6 0 -3.985493 -0.887744 0.477578 17 6 0 -3.549150 -0.280407 -1.777047 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327564 -1.112583 0.206099 20 6 0 -4.888645 -0.493077 -2.102013 21 6 0 -3.084928 2.704284 1.356083 22 6 0 2.416299 -1.385629 2.367687 23 6 0 -5.756778 -0.905723 -1.099525 24 6 0 3.951662 -0.572754 0.506307 25 6 0 -2.611850 3.799155 -0.368140 26 6 0 5.139247 -0.613990 1.258923 27 6 0 4.010812 -0.107307 -0.819320 28 6 0 6.345897 -0.201141 0.711876 29 6 0 5.213350 0.307413 -1.376616 30 6 0 6.392704 0.264630 -0.614119 31 6 0 7.636225 0.691122 -1.182601 32 1 0 -1.540982 -2.026102 1.019278 33 1 0 -0.359507 1.019331 1.139407 34 1 0 -1.841211 0.425653 1.925557 35 1 0 -0.158879 -2.148437 -1.712442 36 1 0 -1.805014 -2.721179 -1.371821 37 1 0 -0.415313 -3.518360 -0.614483 38 1 0 -1.052802 1.212438 -1.364466 39 1 0 -2.850137 0.033521 -2.542588 40 1 0 -6.007881 -1.435812 0.984250 41 1 0 -5.258274 -0.344623 -3.109983 42 1 0 -3.504670 2.338144 2.282333 43 1 0 3.104593 -1.445426 3.197563 44 1 0 -2.617161 4.566075 -1.130041 45 1 0 5.127241 -0.977069 2.280991 46 1 0 3.098145 -0.075205 -1.402116 47 1 0 7.255158 -0.238578 1.301755 48 1 0 5.246843 0.665952 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457590 0.000000 3 F 8.784498 4.697073 0.000000 4 O 4.674961 4.289112 6.324003 0.000000 5 N 5.155357 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338010 8.756420 3.149218 4.802186 7 N 6.021773 4.783945 6.616476 2.806758 1.362279 8 N 7.242199 5.020509 6.470803 4.819633 2.199063 9 N 9.388164 12.862920 15.851585 9.567666 11.047224 10 C 3.913737 2.906329 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392899 2.404875 3.867850 12 C 3.743288 2.972534 6.414678 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432484 2.948434 14 C 3.922589 4.126610 6.419978 2.829398 5.063888 15 C 1.768499 4.155898 7.867707 3.051563 4.330732 16 C 5.261373 1.363008 3.601369 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762165 3.700684 18 C 2.554217 6.269538 10.021438 4.438878 5.672145 19 C 6.561752 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703515 21 C 6.040745 3.852525 6.157229 4.231517 1.348350 22 C 1.725421 6.026388 10.193874 5.194644 5.923440 23 C 7.528239 3.603187 1.347453 5.014513 5.039115 24 C 4.000363 7.645596 11.182516 5.224099 6.603760 25 C 7.163257 5.423265 6.704750 4.054563 2.099989 26 C 4.729097 8.739259 12.489297 6.597833 7.739316 27 C 4.998042 8.070479 11.126625 4.928795 6.659664 28 C 6.106560 10.013481 13.596016 7.515090 8.744655 29 C 6.318789 9.433655 12.350863 6.095794 7.801772 30 C 6.798241 10.333825 13.540944 7.306321 8.779784 31 C 8.226543 11.725282 14.803639 8.529974 10.010767 32 H 2.780859 2.353682 6.086642 3.314587 4.138792 33 H 3.351898 3.896311 7.469962 2.606865 2.077617 34 H 3.478419 2.310730 6.369327 3.366453 2.063602 35 H 4.396069 4.981469 6.980443 2.540935 5.224346 36 H 4.792159 3.946027 5.489967 3.113942 5.218881 37 H 3.806424 4.633748 7.103608 3.859606 5.974481 38 H 5.276014 4.629983 6.438365 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339893 3.893331 40 H 6.955279 2.578506 2.616222 5.859020 5.251835 41 H 8.399981 5.207719 2.603164 4.774819 5.498988 42 H 5.943787 3.474264 6.167610 4.903224 2.136897 43 H 2.457793 6.838937 11.153092 6.242424 6.757204 44 H 8.098453 6.428133 7.214910 4.653272 3.141504 45 H 4.459626 8.715992 12.724779 7.100412 7.999708 46 H 4.926664 7.452115 10.206557 3.994613 5.999572 47 H 6.805867 10.871030 14.588051 8.555674 9.653753 48 H 7.141063 9.908694 12.471239 6.240755 8.094127 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642115 12.615621 0.000000 10 C 3.241514 3.009685 4.532245 10.400031 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411318 1.555438 13 C 4.693645 3.474148 4.460145 11.857892 1.542539 14 C 3.050989 5.430213 7.080514 10.145192 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359462 4.739074 12.953581 2.585484 17 C 5.533394 3.768997 4.793830 12.268256 2.560016 18 C 1.384441 6.012510 7.770596 6.883894 4.468700 19 C 6.874409 5.290698 5.302371 14.259847 3.879737 20 C 6.870974 4.801306 5.348182 13.630004 3.857804 21 C 6.051684 2.209456 1.326262 12.223757 3.629638 22 C 2.320325 6.532467 7.996594 7.796694 4.857184 23 C 7.427016 5.450259 5.564816 14.544829 4.347098 24 C 2.462242 6.700521 8.589653 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662781 4.163410 26 C 3.756077 7.885365 9.661408 4.843463 6.865988 27 C 2.839147 6.478342 8.550150 4.846445 5.619289 28 C 4.892883 8.727876 10.568900 3.518430 7.961456 29 C 4.227274 7.475776 9.559882 3.520947 6.910818 30 C 5.089623 8.551517 10.529233 2.596307 7.988909 31 C 6.487795 9.674368 11.654768 1.164033 9.306509 32 H 3.334805 5.009851 6.144707 10.967223 2.150547 33 H 2.937440 2.743818 4.173471 9.426979 2.165717 34 H 4.051310 3.318353 3.932518 11.096050 2.198730 35 H 2.827601 5.330974 7.220698 9.365193 2.846584 36 H 4.087761 5.565718 7.049372 11.111075 2.785710 37 H 3.283498 6.432212 8.038002 10.195574 3.518495 38 H 3.791741 1.953776 4.091988 9.705724 1.947463 39 H 5.313816 3.614353 5.023481 11.576233 2.721007 40 H 7.600920 6.122094 5.853171 15.093026 4.741139 41 H 7.618097 5.378658 5.937733 14.050912 4.728057 42 H 6.403148 3.239100 2.152896 12.836426 4.033930 43 H 3.363211 7.399809 8.747856 7.766867 5.879750 44 H 7.109312 2.106054 2.153127 11.815278 5.000957 45 H 4.119030 8.312107 9.931717 5.643786 7.164694 46 H 2.457035 5.730426 7.888724 5.664870 4.831861 47 H 5.859346 9.679990 11.443503 3.498818 8.942890 48 H 4.855040 7.596785 9.742372 3.503370 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853123 4.508259 17 C 3.587690 3.661122 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874758 5.847803 20 C 4.763360 4.828569 2.447246 4.711099 6.200493 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091763 5.111419 2.804633 5.212387 6.554953 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194852 6.717959 8.379649 6.637379 4.749029 27 C 5.235701 5.800059 7.084973 5.411797 4.131518 28 C 7.387083 7.837551 9.481628 7.716449 5.997691 29 C 6.600335 7.063844 8.354739 6.686941 5.520033 30 C 7.569652 7.996584 9.478825 7.745893 6.328445 31 C 8.946678 9.316514 10.778632 9.055797 7.742063 32 H 1.093561 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260864 3.141264 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798053 3.772359 39 H 3.776798 3.894176 2.133264 3.661264 4.979684 40 H 5.166477 5.106208 3.433352 5.650709 6.483482 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131158 2.887205 3.962616 6.447267 5.649763 43 H 4.968757 5.514319 7.241448 5.806996 3.512379 44 H 6.537305 4.480265 5.094934 7.347584 7.024064 45 H 6.384088 6.907960 8.652038 6.940983 4.881740 46 H 4.579950 5.191958 6.236109 4.654894 3.720346 47 H 8.327716 8.744606 10.467182 8.689964 6.895536 48 H 7.060014 7.484285 8.597892 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867353 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805976 4.352055 6.840910 4.573877 5.043306 22 C 6.693530 7.347579 1.374771 8.044528 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846105 1.474391 9.299762 9.217414 25 C 4.956729 4.416603 7.272370 5.641810 5.158815 26 C 9.162223 9.209595 2.517896 10.531437 10.576821 27 C 8.138300 7.622351 2.489576 9.448139 8.999692 28 C 10.356831 10.203577 3.790191 11.719907 11.585255 29 C 9.459659 8.791318 3.771811 10.753243 10.159591 30 C 10.498893 10.024467 4.287609 11.829377 11.404244 31 C 11.845394 11.243213 5.719867 13.162130 12.614278 32 H 2.750443 3.860003 4.323019 3.979194 4.826953 33 H 4.150027 4.513186 3.632496 5.486138 5.771246 34 H 2.901655 4.138219 4.797319 4.180593 5.133443 35 H 4.585686 3.871389 4.122719 5.609732 5.026199 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567157 4.653690 4.315413 5.530942 5.601409 38 H 4.050255 2.937782 4.959913 5.113314 4.262212 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727557 4.830875 7.113645 4.420543 5.399415 43 H 7.614372 8.389060 2.218597 8.953263 9.637653 44 H 5.848154 4.977510 7.979134 6.432628 5.630221 45 H 9.289898 9.603789 2.749820 10.659572 10.943626 46 H 7.373697 6.661022 2.676362 8.640317 8.028281 47 H 11.289505 11.234493 4.665269 12.660538 12.614371 48 H 9.794315 8.868639 4.638838 11.035005 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706258 7.934605 0.000000 26 C 8.868903 3.039610 11.152164 1.406588 9.066570 27 C 7.936432 3.785972 9.804172 1.406209 7.702186 28 C 9.889235 4.425659 12.257747 2.431607 9.869653 29 C 9.059473 4.970883 11.040479 2.431450 8.628038 30 C 9.982942 5.237014 12.215370 2.813406 9.676537 31 C 11.200039 6.645680 13.488119 4.245680 10.739938 32 H 4.987360 4.229478 4.849486 5.704778 6.083199 33 H 3.211531 3.872674 6.152169 4.639153 3.882418 34 H 2.657685 4.647861 5.123997 6.047187 4.151559 35 H 6.444107 4.884759 5.766843 4.929724 6.572525 36 H 6.206068 5.795438 4.357346 6.425139 6.646286 37 H 7.052040 4.632484 5.965935 5.385466 7.644049 38 H 3.708979 5.719578 5.165674 5.633060 3.180315 39 H 4.731568 7.338946 3.378339 7.478489 4.354883 40 H 5.081565 8.537168 2.164755 10.008287 6.384893 41 H 5.827951 9.486181 2.145993 9.897097 5.629579 42 H 1.080824 6.995116 5.199195 8.199054 3.155421 43 H 7.676023 1.079824 9.863070 2.953294 8.538009 44 H 3.141001 8.543570 6.308621 8.499096 1.081058 45 H 9.046963 2.742926 11.397142 2.166785 9.472262 46 H 7.318717 4.048893 8.898932 2.148982 6.977379 47 H 10.750850 5.085911 13.248461 3.414307 10.791186 48 H 9.363704 5.911746 11.191078 3.414182 8.700757 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737449 4.919920 6.828966 6.155805 7.016893 34 H 7.088869 6.485720 8.300279 7.790068 8.618193 35 H 6.265276 4.727600 7.209812 5.916487 7.067704 36 H 7.719056 6.400111 8.782354 7.643940 8.757383 37 H 6.542030 5.591764 7.647034 6.848301 7.788460 38 H 6.968463 5.261093 7.813460 6.331183 7.543005 39 H 8.871359 7.075458 9.757748 8.151952 9.444708 40 H 11.180756 10.266061 12.418311 11.598644 12.618273 41 H 11.281327 9.550885 12.218182 10.634125 11.930876 42 H 9.191288 8.490168 10.293103 9.670348 10.518884 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628192 8.115853 10.317723 8.917056 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977621 2.631080 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558132 1.775899 37 H 9.103283 2.482567 4.865171 4.903083 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495092 39 H 10.594611 4.317733 4.553257 4.597392 3.562717 40 H 13.977866 4.505870 6.160838 4.659640 6.480032 41 H 13.078825 5.804863 6.626885 6.134029 5.586653 42 H 11.782953 4.949548 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438743 5.937393 44 H 10.961293 7.016732 4.777739 5.204024 7.174051 45 H 4.590679 6.867138 5.949221 7.117112 6.727754 46 H 4.607560 5.584859 4.428624 5.976747 3.873345 47 H 2.679847 8.980373 7.719574 9.141896 8.228055 48 H 2.681615 8.062939 6.639365 8.306980 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170386 4.718242 2.451169 0.000000 40 H 4.986716 6.178169 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812199 2.502809 4.302947 42 H 6.468262 7.227330 4.536299 5.386980 4.711032 43 H 6.827230 5.587351 6.720141 8.402109 9.377422 44 H 7.336355 8.394761 3.707972 4.753274 7.210399 45 H 8.027522 6.749951 7.501748 9.376927 11.219756 46 H 5.571631 4.981975 4.346240 6.057603 9.511347 47 H 9.767192 8.559501 8.845133 10.815267 13.320750 48 H 7.890363 7.263291 6.407483 8.122898 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916976 4.170808 9.359742 0.000000 45 H 11.718426 9.246649 2.269486 10.116192 0.000000 46 H 8.533413 7.937039 4.799438 7.367511 4.300682 47 H 13.268785 11.107427 4.719932 11.245488 2.456074 48 H 10.577489 10.065110 6.354233 8.869357 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060078510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2340 1691. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 821 242. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000001067 -0.000000791 2 9 0.000000308 -0.000001058 -0.000000525 3 9 -0.000000002 -0.000000016 -0.000000111 4 8 0.000000045 0.000000670 0.000000165 5 7 -0.000000245 -0.000000449 0.000000911 6 7 0.000000249 0.000000060 -0.000000545 7 7 -0.000000139 0.000000008 0.000001287 8 7 -0.000000386 -0.000000701 0.000002030 9 7 -0.000000106 0.000001542 0.000000033 10 6 0.000000008 -0.000000027 -0.000000112 11 6 0.000000158 -0.000000210 -0.000000624 12 6 -0.000000074 -0.000000645 0.000000498 13 6 -0.000000068 -0.000000074 0.000000265 14 6 0.000000132 0.000000335 -0.000001058 15 6 0.000000086 -0.000000378 -0.000000486 16 6 0.000000179 -0.000000605 0.000000091 17 6 -0.000000093 0.000000487 -0.000000029 18 6 0.000000187 -0.000000211 -0.000000597 19 6 0.000000182 -0.000000571 -0.000000161 20 6 -0.000000052 0.000000531 0.000000002 21 6 -0.000000235 -0.000000787 0.000001558 22 6 0.000000223 -0.000000866 -0.000000766 23 6 -0.000000083 -0.000000030 -0.000000073 24 6 0.000000016 0.000000124 -0.000000456 25 6 -0.000000304 -0.000000218 0.000001931 26 6 0.000000055 -0.000000131 -0.000000490 27 6 0.000000015 0.000000717 -0.000000151 28 6 0.000000124 0.000000271 -0.000000440 29 6 -0.000000100 0.000001100 -0.000000073 30 6 -0.000000090 0.000000843 -0.000000178 31 6 -0.000000276 0.000001157 0.000000041 32 1 0.000000116 -0.000000598 -0.000000773 33 1 -0.000000047 -0.000000568 0.000000505 34 1 0.000000011 -0.000001079 0.000000364 35 1 0.000000099 0.000000756 -0.000000911 36 1 0.000000155 0.000000452 -0.000001098 37 1 0.000000274 0.000000248 -0.000001514 38 1 -0.000000152 0.000000520 0.000000656 39 1 -0.000000188 0.000000861 0.000000197 40 1 0.000000170 -0.000000980 -0.000000306 41 1 -0.000000135 0.000000936 0.000000140 42 1 -0.000000090 -0.000001355 0.000001250 43 1 0.000000284 -0.000001182 -0.000000746 44 1 -0.000000471 0.000000261 0.000002232 45 1 0.000000204 -0.000000588 -0.000000674 46 1 -0.000000070 0.000000921 -0.000000143 47 1 0.000000076 0.000000045 -0.000000439 48 1 -0.000000192 0.000001547 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000075 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -1.50D-11 DEPred=-9.07D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.51256359D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.027557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798307 2.573599 2 9 0 -3.572322 -1.095906 1.759670 3 9 0 -7.055160 -1.116419 -1.391826 4 8 0 -0.881663 0.251770 -1.296566 5 7 0 -2.100869 2.061817 0.695094 6 7 0 1.546232 -1.029830 0.246298 7 7 0 -1.783331 2.763936 -0.428294 8 7 0 -3.431135 3.812775 0.715472 9 7 0 8.647347 1.037866 -1.643441 10 6 0 -1.568006 -0.225716 -0.156631 11 6 0 -0.895567 -1.586818 0.253542 12 6 0 -1.421193 0.808187 0.996137 13 6 0 -3.056806 -0.467986 -0.479439 14 6 0 -0.814542 -2.554457 -0.941467 15 6 0 0.474558 -1.415528 0.869729 16 6 0 -3.985487 -0.887742 0.477581 17 6 0 -3.549153 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327558 -1.112586 0.206107 20 6 0 -4.888649 -0.493088 -2.102009 21 6 0 -3.084936 2.704286 1.356074 22 6 0 2.416298 -1.385617 2.367690 23 6 0 -5.756777 -0.905733 -1.099516 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611865 3.799153 -0.368154 26 6 0 5.139257 -0.614035 1.258912 27 6 0 4.010809 -0.107268 -0.819304 28 6 0 6.345908 -0.201188 0.711866 29 6 0 5.213348 0.307451 -1.376599 30 6 0 6.392709 0.264625 -0.614115 31 6 0 7.636231 0.691115 -1.182595 32 1 0 -1.540982 -2.026092 1.019279 33 1 0 -0.359509 1.019342 1.139399 34 1 0 -1.841210 0.425661 1.925551 35 1 0 -0.158875 -2.148438 -1.712439 36 1 0 -1.805011 -2.721178 -1.371818 37 1 0 -0.415312 -3.518356 -0.614475 38 1 0 -1.052804 1.212441 -1.364473 39 1 0 -2.850144 0.033513 -2.542593 40 1 0 -6.007872 -1.435814 0.984262 41 1 0 -5.258281 -0.344640 -3.109979 42 1 0 -3.504674 2.338147 2.282325 43 1 0 3.104590 -1.445409 3.197569 44 1 0 -2.617181 4.566069 -1.130058 45 1 0 5.127255 -0.977150 2.280967 46 1 0 3.098137 -0.075133 -1.402091 47 1 0 7.255174 -0.238660 1.301734 48 1 0 5.246837 0.666021 -2.399651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457574 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674962 4.289108 6.324008 0.000000 5 N 5.155353 3.642761 6.245111 2.954563 0.000000 6 N 2.575860 5.338000 8.756419 3.149222 4.802191 7 N 6.021772 4.783937 6.616474 2.806756 1.362279 8 N 7.242194 5.020501 6.470796 4.819633 2.199063 9 N 9.388163 12.862910 15.851592 9.567670 11.047234 10 C 3.913736 2.906324 5.694551 1.413687 2.498437 11 C 2.854354 3.110375 6.392894 2.404877 3.867849 12 C 3.743285 2.972526 6.414675 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948431 14 C 3.922590 4.126604 6.419975 2.829401 5.063887 15 C 1.768499 4.155886 7.867702 3.051565 4.330732 16 C 5.261363 1.363008 3.601370 3.752307 3.506992 17 C 6.304469 3.629592 3.624829 2.762170 3.700683 18 C 2.554217 6.269526 10.021436 4.438881 5.672152 19 C 6.561741 2.344075 2.353298 4.887277 4.552742 20 C 7.443155 4.124157 2.363614 4.154454 4.703514 21 C 6.040739 3.852518 6.157224 4.231517 1.348350 22 C 1.725421 6.026374 10.193868 5.194647 5.923443 23 C 7.528231 3.603187 1.347453 5.014517 5.039112 24 C 4.000363 7.645585 11.182516 5.224104 6.603770 25 C 7.163255 5.423257 6.704745 4.054562 2.099988 26 C 4.729097 8.739254 12.489299 6.597845 7.739347 27 C 4.998041 8.070463 11.126627 4.928790 6.659650 28 C 6.106560 10.013475 13.596020 7.515101 8.744685 29 C 6.318788 9.433641 12.350867 6.095791 7.801761 30 C 6.798241 10.333815 13.540948 7.306325 8.779794 31 C 8.226542 11.725273 14.803645 8.529978 10.010777 32 H 2.780859 2.353671 6.086632 3.314588 4.138788 33 H 3.351898 3.896303 7.469961 2.606863 2.077618 34 H 3.478412 2.310721 6.369322 3.366453 2.063602 35 H 4.396070 4.981464 6.980444 2.540939 5.224347 36 H 4.792160 3.946024 5.489965 3.113945 5.218878 37 H 3.806426 4.633739 7.103602 3.859609 5.974479 38 H 5.276014 4.629979 6.438371 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339901 3.893334 40 H 6.955265 2.578507 2.616222 5.859021 5.251829 41 H 8.399978 5.207719 2.603165 4.774825 5.498988 42 H 5.943778 3.474258 6.167605 4.903225 2.136897 43 H 2.457794 6.838923 11.153085 6.242426 6.757205 44 H 8.098452 6.428125 7.214904 4.653270 3.141503 45 H 4.459626 8.715990 12.724780 7.100428 7.999755 46 H 4.926663 7.452095 10.206557 3.994598 5.999534 47 H 6.805867 10.871028 14.588056 8.555688 9.653794 48 H 7.141062 9.908678 12.471244 6.240746 8.094101 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642131 12.615639 0.000000 10 C 3.241516 3.009682 4.532243 10.400033 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474143 4.460140 11.857896 1.542538 14 C 3.050988 5.430212 7.080512 10.145192 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359455 4.739067 12.953579 2.585482 17 C 5.533399 3.768996 4.793827 12.268266 2.560017 18 C 1.384441 6.012520 7.770604 6.883894 4.468702 19 C 6.874405 5.290693 5.302363 14.259848 3.879736 20 C 6.870977 4.801305 5.348178 13.630015 3.857804 21 C 6.051688 2.209457 1.326262 12.223768 3.629637 22 C 2.320325 6.532473 7.996598 7.796693 4.857185 23 C 7.427015 5.450256 5.564810 14.544836 4.347098 24 C 2.462241 6.700535 8.589666 5.409710 5.570161 25 C 6.402062 1.327313 1.358541 11.662801 4.163407 26 C 3.756075 7.885403 9.661448 4.843463 6.865998 27 C 2.839149 6.478330 8.550135 4.846445 5.619283 28 C 4.892882 8.727912 10.568939 3.518430 7.961464 29 C 4.227275 7.475769 9.559871 3.520947 6.910814 30 C 5.089623 8.551533 10.529249 2.596307 7.988911 31 C 6.487795 9.674384 11.654785 1.164033 9.306511 32 H 3.334805 5.009847 6.144700 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426983 2.165717 34 H 4.051310 3.318353 3.932517 11.096051 2.198731 35 H 2.827600 5.330976 7.220699 9.365193 2.846585 36 H 4.087760 5.565715 7.049368 11.111075 2.785710 37 H 3.283496 6.432211 8.037999 10.195574 3.518495 38 H 3.791747 1.953775 4.091988 9.705732 1.947463 39 H 5.313824 3.614355 5.023481 11.576247 2.721009 40 H 7.600914 6.122088 5.853162 15.093024 4.741137 41 H 7.618101 5.378658 5.937730 14.050927 4.728059 42 H 6.403150 3.239101 2.152896 12.836433 4.033929 43 H 3.363211 7.399814 8.747857 7.766865 5.879750 44 H 7.109321 2.106054 2.153127 11.815303 5.000953 45 H 4.119027 8.312161 9.931777 5.643786 7.164709 46 H 2.457039 5.730386 7.888682 5.664870 4.831846 47 H 5.859345 9.680039 11.443558 3.498818 8.942902 48 H 4.855042 7.596759 9.742343 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175927 3.117801 1.398045 3.853119 4.508253 17 C 3.587689 3.661123 1.400493 3.653432 4.948148 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457543 4.424162 2.458007 4.874754 5.847796 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628204 6.237231 4.770224 2.452578 23 C 5.091759 5.111417 2.804633 5.212385 6.554949 24 C 4.958616 5.569069 7.078230 5.360964 3.596194 25 C 5.686903 3.496408 4.291716 6.627776 6.184760 26 C 6.194850 6.717981 8.379656 6.637366 4.749028 27 C 5.235703 5.800045 7.084970 5.411809 4.131519 28 C 7.387082 7.837570 9.481635 7.716439 5.997690 29 C 6.600337 7.063833 8.354737 6.686951 5.520034 30 C 7.569652 7.996589 9.478828 7.745893 6.328445 31 C 8.946677 9.316518 10.778635 9.055796 7.742063 32 H 1.093561 2.836904 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776800 3.894179 2.133264 3.661265 4.979689 40 H 5.166470 5.106203 3.433351 5.650705 6.483473 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514319 7.241446 5.806997 3.512379 44 H 6.537302 4.480265 5.094927 7.347582 7.024066 45 H 6.384083 6.907994 8.652048 6.940960 4.881737 46 H 4.579954 5.191926 6.236100 4.654920 3.720348 47 H 8.327713 8.744634 10.467191 8.689948 6.895535 48 H 7.060017 7.484264 8.597887 7.016986 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805970 4.352054 6.840915 4.573870 5.043304 22 C 6.693523 7.347581 1.374771 8.044520 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846111 1.474391 9.299759 9.217419 25 C 4.956721 4.416599 7.272380 5.641803 5.158811 26 C 9.162224 9.209605 2.517896 10.531437 10.576829 27 C 8.138292 7.622354 2.489575 9.448133 8.999697 28 C 10.356832 10.203588 3.790191 11.719908 11.585265 29 C 9.459653 8.791323 3.771811 10.753239 10.159597 30 C 10.498891 10.024475 4.287608 11.829376 11.404253 31 C 11.845392 11.243223 5.719866 13.162129 12.614288 32 H 2.750433 3.859999 4.323019 3.979183 4.826946 33 H 4.150023 4.513187 3.632502 5.486134 5.771246 34 H 2.901649 4.138219 4.797319 4.180588 5.133442 35 H 4.585685 3.871392 4.122718 5.609732 5.026202 36 H 3.396504 3.027140 5.370722 4.181597 3.873807 37 H 4.567152 4.653688 4.315410 5.530936 5.601406 38 H 4.050255 2.937787 4.959919 5.113316 4.262218 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727552 4.830874 7.113647 4.420537 5.399414 43 H 7.614364 8.389060 2.218597 8.953253 9.637651 44 H 5.848147 4.977505 7.979146 6.432620 5.630216 45 H 9.289901 9.603800 2.749820 10.659573 10.943634 46 H 7.373685 6.661021 2.676362 8.640309 8.028283 47 H 11.289509 11.234506 4.665269 12.660541 12.614382 48 H 9.794307 8.868642 4.638838 11.035001 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118681 8.891061 0.000000 24 C 7.808639 2.546142 9.845984 0.000000 25 C 2.096542 7.723284 5.706252 7.934620 0.000000 26 C 8.868936 3.039611 11.152167 1.406588 9.066612 27 C 7.936416 3.785970 9.804173 1.406209 7.702173 28 C 9.889266 4.425659 12.257752 2.431607 9.869695 29 C 9.059460 4.970882 11.040482 2.431449 8.628030 30 C 9.982952 5.237013 12.215374 2.813405 9.676556 31 C 11.200049 6.645678 13.488124 4.245679 10.739958 32 H 4.987354 4.229478 4.849477 5.704779 6.083193 33 H 3.211531 3.872678 6.152167 4.639159 3.882418 34 H 2.657685 4.647859 5.123993 6.047189 4.151559 35 H 6.444108 4.884759 5.766845 4.929722 6.572526 36 H 6.206066 5.795437 4.357344 6.425138 6.646282 37 H 7.052037 4.632483 5.965930 5.385462 7.644047 38 H 3.708980 5.719582 5.165679 5.633068 3.180315 39 H 4.731570 7.338952 3.378339 7.478500 4.354883 40 H 5.081558 8.537156 2.164755 10.008281 6.384886 41 H 5.827951 9.486182 2.145993 9.897105 5.629577 42 H 1.080824 6.995114 5.199190 8.199060 3.155421 43 H 7.676021 1.079824 9.863064 2.953293 8.538014 44 H 3.141000 8.543578 6.308614 8.499115 1.081058 45 H 9.047014 2.742928 11.397145 2.166785 9.472322 46 H 7.318677 4.048891 8.898930 2.148982 6.977338 47 H 10.750895 5.085911 13.248467 3.414307 10.791243 48 H 9.363675 5.911744 11.191081 3.414182 8.700729 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919903 6.828989 6.155791 7.016898 34 H 7.088885 6.485705 8.300294 7.790055 8.618194 35 H 6.265263 4.727613 7.209801 5.916499 7.067704 36 H 7.719044 6.400122 8.782344 7.643950 8.757382 37 H 6.542009 5.591781 7.647017 6.848316 7.788459 38 H 6.968484 5.261085 7.813479 6.331177 7.543013 39 H 8.871374 7.075466 9.757763 8.151962 9.444721 40 H 11.180753 10.266053 12.418308 11.598638 12.618269 41 H 11.281337 9.550893 12.218194 10.634135 11.930889 42 H 9.191316 8.490150 10.293130 9.670334 10.518890 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628239 8.115842 10.317770 8.917051 9.997336 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631076 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103282 2.482567 4.865171 4.903080 1.774249 38 H 8.706560 4.050764 2.605249 3.473452 3.495097 39 H 10.594625 4.317732 4.553261 4.597395 3.562723 40 H 13.977862 4.505858 6.160833 4.659633 6.480030 41 H 13.078839 5.804857 6.626887 6.134028 5.586658 42 H 11.782960 4.949541 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438739 5.937393 44 H 10.961318 7.016726 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949263 7.117142 6.727732 46 H 4.607560 5.584863 4.428585 5.976717 3.873375 47 H 2.679847 8.980371 7.719606 9.141919 8.228038 48 H 2.681615 8.062942 6.639339 8.306959 6.133120 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170384 4.718243 2.451177 0.000000 40 H 4.986713 6.178161 6.089541 4.956700 0.000000 41 H 4.538084 6.305106 4.812207 2.502809 4.302947 42 H 6.468260 7.227326 4.536300 5.386983 4.711024 43 H 6.827230 5.587352 6.720143 8.402114 9.377409 44 H 7.336350 8.394760 3.707970 4.753272 7.210391 45 H 8.027501 6.749915 7.501777 9.376943 11.219753 46 H 5.571654 4.982012 4.346214 6.057606 9.511337 47 H 9.767176 8.559475 8.845160 10.815284 13.320749 48 H 7.890381 7.263318 6.407467 8.122905 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670420 0.000000 44 H 5.916972 4.170808 9.359749 0.000000 45 H 11.718435 9.246696 2.269493 10.116257 0.000000 46 H 8.533419 7.936999 4.799434 7.367471 4.300682 47 H 13.268798 11.107467 4.719934 11.245552 2.456075 48 H 10.577500 10.065080 6.354229 8.869330 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064182122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1289. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3063 1665. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000302 -0.000001144 -0.000000852 2 9 0.000000014 -0.000001171 -0.000000073 3 9 -0.000000001 0.000000002 -0.000000102 4 8 -0.000000258 0.000000328 0.000000237 5 7 -0.000000073 -0.000000556 0.000001267 6 7 -0.000000079 -0.000000006 -0.000000443 7 7 -0.000000432 0.000000048 0.000001510 8 7 -0.000000243 -0.000000565 0.000001870 9 7 -0.000000202 0.000001504 0.000000079 10 6 0.000000003 -0.000000122 0.000000161 11 6 0.000000144 -0.000000178 -0.000000617 12 6 0.000000034 -0.000000494 0.000000476 13 6 0.000000041 -0.000000053 -0.000000325 14 6 0.000000214 0.000000357 -0.000001086 15 6 0.000000229 -0.000000336 -0.000000758 16 6 0.000000058 -0.000000550 -0.000000340 17 6 -0.000000028 0.000000478 0.000000253 18 6 0.000000100 -0.000000291 -0.000000516 19 6 0.000000048 -0.000000574 -0.000000181 20 6 -0.000000074 0.000000499 0.000000115 21 6 -0.000000105 -0.000001015 0.000001265 22 6 0.000000246 -0.000000843 -0.000000628 23 6 0.000000136 -0.000000006 -0.000000072 24 6 0.000000110 0.000000118 -0.000000388 25 6 -0.000000421 0.000000096 0.000001826 26 6 0.000000275 -0.000000071 -0.000000509 27 6 -0.000000033 0.000000773 -0.000000349 28 6 -0.000000010 0.000000295 -0.000000523 29 6 0.000000089 0.000001065 0.000000019 30 6 0.000000020 0.000000869 -0.000000182 31 6 -0.000000349 0.000001146 0.000000054 32 1 0.000000343 -0.000000596 -0.000000823 33 1 -0.000000050 -0.000000534 0.000000537 34 1 0.000000098 -0.000000992 0.000000282 35 1 0.000000092 0.000000758 -0.000000929 36 1 0.000000178 0.000000459 -0.000001089 37 1 0.000000275 0.000000227 -0.000001540 38 1 -0.000000224 0.000000506 0.000000639 39 1 -0.000000097 0.000000923 0.000000210 40 1 0.000000164 -0.000000990 -0.000000291 41 1 -0.000000143 0.000000929 0.000000171 42 1 -0.000000108 -0.000001336 0.000001300 43 1 0.000000303 -0.000001159 -0.000000775 44 1 -0.000000478 0.000000294 0.000002246 45 1 0.000000170 -0.000000561 -0.000000623 46 1 -0.000000089 0.000000878 -0.000000154 47 1 0.000000024 0.000000071 -0.000000434 48 1 -0.000000215 0.000001520 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000541 RMS 0.000000085 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 2.91D-11 DEPred=-1.03D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.00294941D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.254371D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798335 2.573588 2 9 0 -3.572333 -1.095919 1.759667 3 9 0 -7.055163 -1.116395 -1.391837 4 8 0 -0.881666 0.251767 -1.296561 5 7 0 -2.100860 2.061811 0.695108 6 7 0 1.546229 -1.029834 0.246294 7 7 0 -1.783319 2.763935 -0.428276 8 7 0 -3.431117 3.812776 0.715495 9 7 0 8.647340 1.037875 -1.643447 10 6 0 -1.568007 -0.225722 -0.156627 11 6 0 -0.895568 -1.586827 0.253537 12 6 0 -1.421190 0.808177 0.996145 13 6 0 -3.056808 -0.467987 -0.479437 14 6 0 -0.814546 -2.554458 -0.941479 15 6 0 0.474557 -1.415541 0.869723 16 6 0 -3.985493 -0.887745 0.477578 17 6 0 -3.549152 -0.280402 -1.777046 18 6 0 2.658455 -1.001101 1.070190 19 6 0 -5.327564 -1.112581 0.206099 20 6 0 -4.888648 -0.493069 -2.102011 21 6 0 -3.084925 2.704281 1.356089 22 6 0 2.416299 -1.385637 2.367683 23 6 0 -5.756780 -0.905717 -1.099523 24 6 0 3.951662 -0.572754 0.506306 25 6 0 -2.611847 3.799157 -0.368131 26 6 0 5.139241 -0.613958 1.258934 27 6 0 4.010818 -0.107337 -0.819330 28 6 0 6.345890 -0.201110 0.711887 29 6 0 5.213356 0.307383 -1.376626 30 6 0 6.392704 0.264631 -0.614119 31 6 0 7.636224 0.691123 -1.182600 32 1 0 -1.540982 -2.026106 1.019272 33 1 0 -0.359505 1.019327 1.139408 34 1 0 -1.841209 0.425648 1.925557 35 1 0 -0.158880 -2.148434 -1.712449 36 1 0 -1.805015 -2.721176 -1.371829 37 1 0 -0.415315 -3.518360 -0.614493 38 1 0 -1.052802 1.212439 -1.364464 39 1 0 -2.850139 0.033527 -2.542587 40 1 0 -6.007881 -1.435812 0.984251 41 1 0 -5.258277 -0.344612 -3.109981 42 1 0 -3.504666 2.338140 2.282339 43 1 0 3.104593 -1.445440 3.197559 44 1 0 -2.617157 4.566078 -1.130030 45 1 0 5.127230 -0.977010 2.281011 46 1 0 3.098155 -0.075258 -1.402135 47 1 0 7.255146 -0.238521 1.301775 48 1 0 5.246853 0.665898 -2.399698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674963 4.289112 6.324002 0.000000 5 N 5.155358 3.642770 6.245114 2.954563 0.000000 6 N 2.575860 5.338010 8.756421 3.149219 4.802184 7 N 6.021775 4.783946 6.616476 2.806758 1.362279 8 N 7.242200 5.020510 6.470802 4.819633 2.199063 9 N 9.388164 12.862919 15.851586 9.567667 11.047222 10 C 3.913737 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110384 6.392900 2.404875 3.867851 12 C 3.743289 2.972535 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432484 2.948435 14 C 3.922588 4.126611 6.419980 2.829397 5.063888 15 C 1.768499 4.155897 7.867708 3.051564 4.330732 16 C 5.261372 1.363008 3.601370 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762164 3.700683 18 C 2.554217 6.269537 10.021439 4.438879 5.672142 19 C 6.561752 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703514 21 C 6.040746 3.852527 6.157228 4.231517 1.348350 22 C 1.725421 6.026386 10.193874 5.194646 5.923439 23 C 7.528238 3.603186 1.347453 5.014512 5.039114 24 C 4.000363 7.645595 11.182517 5.224100 6.603757 25 C 7.163259 5.423266 6.704750 4.054564 2.099989 26 C 4.729097 8.739253 12.489296 6.597829 7.739296 27 C 4.998043 8.070483 11.126629 4.928803 6.659680 28 C 6.106560 10.013475 13.596015 7.515087 8.744638 29 C 6.318790 9.433659 12.350867 6.095801 7.801785 30 C 6.798242 10.333824 13.540945 7.306322 8.779782 31 C 8.226543 11.725281 14.803640 8.529975 10.010764 32 H 2.780858 2.353683 6.086642 3.314587 4.138793 33 H 3.351900 3.896312 7.469962 2.606865 2.077617 34 H 3.478420 2.310731 6.369326 3.366453 2.063602 35 H 4.396069 4.981470 6.980445 2.540934 5.224345 36 H 4.792159 3.946029 5.489970 3.113941 5.218881 37 H 3.806423 4.633748 7.103610 3.859605 5.974481 38 H 5.276015 4.629983 6.438365 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339892 3.893330 40 H 6.955278 2.578506 2.616222 5.859019 5.251836 41 H 8.399982 5.207719 2.603164 4.774818 5.498987 42 H 5.943788 3.474266 6.167609 4.903224 2.136897 43 H 2.457793 6.838936 11.153092 6.242427 6.757205 44 H 8.098455 6.428135 7.214910 4.653272 3.141504 45 H 4.459626 8.715981 12.724776 7.100404 7.999675 46 H 4.926665 7.452125 10.206564 3.994630 5.999605 47 H 6.805867 10.871021 14.588048 8.555668 9.653727 48 H 7.141063 9.908701 12.471245 6.240766 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642113 12.615618 0.000000 10 C 3.241514 3.009685 4.532245 10.400031 0.000000 11 C 2.504530 4.492449 5.983153 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411316 1.555438 13 C 4.693646 3.474149 4.460146 11.857893 1.542539 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538379 4.359462 4.739075 12.953580 2.585484 17 C 5.533395 3.768997 4.793829 12.268257 2.560016 18 C 1.384441 6.012508 7.770593 6.883894 4.468700 19 C 6.874409 5.290699 5.302371 14.259847 3.879737 20 C 6.870975 4.801306 5.348181 13.630006 3.857804 21 C 6.051682 2.209456 1.326262 12.223754 3.629638 22 C 2.320325 6.532467 7.996593 7.796695 4.857184 23 C 7.427016 5.450259 5.564816 14.544830 4.347098 24 C 2.462242 6.700518 8.589649 5.409710 5.570158 25 C 6.402052 1.327313 1.358541 11.662779 4.163410 26 C 3.756078 7.885345 9.661384 4.843462 6.865982 27 C 2.839146 6.478359 8.550168 4.846444 5.619295 28 C 4.892883 8.727858 10.568878 3.518430 7.961451 29 C 4.227273 7.475792 9.559899 3.520946 6.910823 30 C 5.089623 8.551515 10.529229 2.596307 7.988909 31 C 6.487794 9.674366 11.654765 1.164033 9.306509 32 H 3.334805 5.009852 6.144708 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426977 2.165717 34 H 4.051308 3.318353 3.932518 11.096048 2.198730 35 H 2.827603 5.330973 7.220698 9.365193 2.846585 36 H 4.087762 5.565717 7.049373 11.111074 2.785710 37 H 3.283499 6.432212 8.038003 10.195574 3.518495 38 H 3.791741 1.953776 4.091988 9.705724 1.947463 39 H 5.313817 3.614353 5.023480 11.576235 2.721006 40 H 7.600920 6.122094 5.853172 15.093026 4.741139 41 H 7.618098 5.378657 5.937732 14.050915 4.728057 42 H 6.403146 3.239100 2.152896 12.836423 4.033930 43 H 3.363211 7.399811 8.747856 7.766868 5.879751 44 H 7.109310 2.106054 2.153127 11.815275 5.000958 45 H 4.119032 8.312075 9.931676 5.643785 7.164685 46 H 2.457033 5.730463 7.888762 5.664870 4.831874 47 H 5.859347 9.679962 11.443468 3.498817 8.942882 48 H 4.855039 7.596814 9.742404 3.503369 7.229708 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853124 4.508259 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693383 4.463460 5.945568 4.303657 2.231895 19 C 4.457550 4.424166 2.458007 4.874760 5.847803 20 C 4.763360 4.828569 2.447246 4.711101 6.200494 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091764 5.111419 2.804633 5.212389 6.554953 24 C 4.958616 5.569062 7.078228 5.360967 3.596195 25 C 5.686906 3.496408 4.291723 6.627778 6.184759 26 C 6.194854 6.717944 8.379645 6.637389 4.749031 27 C 5.235700 5.800071 7.084979 5.411788 4.131517 28 C 7.387085 7.837538 9.481625 7.716457 5.997692 29 C 6.600334 7.063854 8.354744 6.686934 5.520032 30 C 7.569652 7.996582 9.478826 7.745894 6.328445 31 C 8.946677 9.316511 10.778632 9.055797 7.742063 32 H 1.093560 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587850 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203743 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723347 38 H 3.237057 2.423141 2.761004 3.798052 3.772359 39 H 3.776798 3.894175 2.133264 3.661264 4.979685 40 H 5.166478 5.106208 3.433352 5.650711 6.483482 41 H 5.647086 5.736936 3.432412 5.415955 7.060476 42 H 5.131159 2.887205 3.962616 6.447268 5.649763 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537305 4.480265 5.094935 7.347584 7.024064 45 H 6.384091 6.907935 8.652031 6.941000 4.881742 46 H 4.579948 5.191983 6.236119 4.654876 3.720345 47 H 8.327717 8.744587 10.467176 8.689976 6.895537 48 H 7.060012 7.484303 8.597900 7.016955 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867354 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805976 4.352054 6.840907 4.573877 5.043305 22 C 6.693529 7.347579 1.374771 8.044527 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846106 1.474392 9.299762 9.217415 25 C 4.956730 4.416603 7.272367 5.641811 5.158814 26 C 9.162219 9.209593 2.517896 10.531434 10.576820 27 C 8.138304 7.622356 2.489576 9.448143 8.999697 28 C 10.356827 10.203575 3.790191 11.719904 11.585254 29 C 9.459663 8.791323 3.771811 10.753247 10.159596 30 C 10.498893 10.024468 4.287609 11.829377 11.404246 31 C 11.845393 11.243215 5.719867 13.162130 12.614280 32 H 2.750443 3.860003 4.323019 3.979194 4.826954 33 H 4.150028 4.513185 3.632493 5.486138 5.771245 34 H 2.901655 4.138218 4.797316 4.180593 5.133443 35 H 4.585687 3.871390 4.122721 5.609735 5.026201 36 H 3.396507 3.027142 5.370724 4.181601 3.873812 37 H 4.567158 4.653691 4.315415 5.530944 5.601411 38 H 4.050255 2.937782 4.959913 5.113314 4.262211 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168398 8.976606 3.404551 1.083821 42 H 3.727558 4.830874 7.113642 4.420543 5.399414 43 H 7.614371 8.389060 2.218597 8.953262 9.637653 44 H 5.848156 4.977510 7.979131 6.432629 5.630221 45 H 9.289890 9.603785 2.749821 10.659566 10.943623 46 H 7.373706 6.661031 2.676363 8.640325 8.028289 47 H 11.289498 11.234490 4.665269 12.660533 12.614369 48 H 9.794322 8.868646 4.638838 11.035011 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808626 2.546142 9.845984 0.000000 25 C 2.096542 7.723277 5.706258 7.934601 0.000000 26 C 8.868881 3.039609 11.152162 1.406588 9.066547 27 C 7.936448 3.785973 9.804177 1.406209 7.702205 28 C 9.889215 4.425659 12.257745 2.431607 9.869631 29 C 9.059487 4.970884 11.040483 2.431450 8.628055 30 C 9.982938 5.237014 12.215371 2.813406 9.676534 31 C 11.200035 6.645680 13.488120 4.245679 10.739935 32 H 4.987361 4.229477 4.849487 5.704778 6.083200 33 H 3.211531 3.872673 6.152169 4.639149 3.882418 34 H 2.657685 4.647860 5.123997 6.047184 4.151559 35 H 6.444107 4.884760 5.766846 4.929725 6.572524 36 H 6.206069 5.795438 4.357348 6.425141 6.646286 37 H 7.052041 4.632485 5.965937 5.385468 7.644050 38 H 3.708979 5.719579 5.165674 5.633060 3.180315 39 H 4.731567 7.338947 3.378339 7.478491 4.354883 40 H 5.081566 8.537166 2.164755 10.008287 6.384894 41 H 5.827950 9.486182 2.145993 9.897099 5.629579 42 H 1.080824 6.995114 5.199194 8.199050 3.155421 43 H 7.676023 1.079824 9.863070 2.953294 8.538011 44 H 3.141000 8.543570 6.308621 8.499093 1.081058 45 H 9.046926 2.742924 11.397138 2.166786 9.472224 46 H 7.318751 4.048895 8.898939 2.148982 6.977419 47 H 10.750819 5.085910 13.248457 3.414307 10.791153 48 H 9.363731 5.911747 11.191085 3.414182 8.700790 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832055 6.155047 8.101102 7.537013 8.417767 33 H 5.737431 4.919934 6.828951 6.155816 7.016890 34 H 7.088854 6.485731 8.300267 7.790076 8.618190 35 H 6.265286 4.727591 7.209820 5.916479 7.067705 36 H 7.719065 6.400103 8.782361 7.643934 8.757383 37 H 6.542046 5.591751 7.647047 6.848291 7.788461 38 H 6.968453 5.261105 7.813450 6.331193 7.543005 39 H 8.871358 7.075463 9.757746 8.151958 9.444710 40 H 11.180752 10.266064 12.418307 11.598648 12.618272 41 H 11.281327 9.550890 12.218182 10.634130 11.930879 42 H 9.191266 8.490183 10.293084 9.670362 10.518880 43 H 2.930772 4.329800 4.270004 5.333145 5.316475 44 H 9.628169 8.115873 10.317701 8.917075 9.997310 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631081 1.779306 0.000000 35 H 8.313090 3.063898 4.267089 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558132 1.775899 37 H 9.103283 2.482567 4.865170 4.903084 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495091 39 H 10.594613 4.317733 4.553256 4.597392 3.562718 40 H 13.977865 4.505870 6.160838 4.659640 6.480034 41 H 13.078827 5.804863 6.626885 6.134028 5.586656 42 H 11.782950 4.949549 3.596887 2.559689 6.876188 43 H 6.654801 5.163668 4.723456 5.438743 5.937393 44 H 10.961290 7.016733 4.777739 5.204024 7.174051 45 H 4.590678 6.867141 5.949191 7.117088 6.727772 46 H 4.607559 5.584856 4.428654 5.976769 3.873323 47 H 2.679847 8.980375 7.719551 9.141877 8.228068 48 H 2.681615 8.062936 6.639385 8.306996 6.133085 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170386 4.718243 2.451168 0.000000 40 H 4.986718 6.178171 6.089540 4.956700 0.000000 41 H 4.538089 6.305111 4.812199 2.502809 4.302947 42 H 6.468264 7.227331 4.536299 5.386979 4.711033 43 H 6.827229 5.587351 6.720142 8.402110 9.377420 44 H 7.336355 8.394762 3.707972 4.753274 7.210400 45 H 8.027538 6.749978 7.501731 9.376924 11.219750 46 H 5.571614 4.981948 4.346267 6.057613 9.511354 47 H 9.767203 8.559521 8.845119 10.815264 13.320744 48 H 7.890351 7.263272 6.407502 8.122906 11.938900 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359744 0.000000 45 H 11.718425 9.246613 2.269481 10.116153 0.000000 46 H 8.533420 7.937071 4.799441 7.367553 4.300682 47 H 13.268784 11.107396 4.719930 11.245454 2.456074 48 H 10.577495 10.065135 6.354236 8.869392 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059672291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1317 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2736 1904. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000279 -0.000001036 -0.000000742 2 9 0.000000363 -0.000001059 -0.000000499 3 9 0.000000096 -0.000000002 -0.000000086 4 8 0.000000080 0.000000705 0.000000178 5 7 -0.000000220 -0.000000503 0.000000835 6 7 0.000000316 0.000000094 -0.000000617 7 7 -0.000000131 0.000000050 0.000001280 8 7 -0.000000379 -0.000000722 0.000002013 9 7 -0.000000098 0.000001545 0.000000027 10 6 0.000000041 0.000000008 -0.000000172 11 6 0.000000166 -0.000000246 -0.000000644 12 6 -0.000000106 -0.000000669 0.000000511 13 6 -0.000000014 -0.000000072 0.000000377 14 6 0.000000121 0.000000356 -0.000001040 15 6 0.000000070 -0.000000393 -0.000000445 16 6 0.000000111 -0.000000613 0.000000083 17 6 -0.000000146 0.000000490 -0.000000121 18 6 0.000000179 -0.000000219 -0.000000571 19 6 0.000000168 -0.000000564 -0.000000216 20 6 -0.000000066 0.000000521 0.000000028 21 6 -0.000000296 -0.000000716 0.000001642 22 6 0.000000210 -0.000000869 -0.000000794 23 6 -0.000000172 -0.000000050 -0.000000076 24 6 0.000000006 0.000000130 -0.000000466 25 6 -0.000000286 -0.000000239 0.000001910 26 6 -0.000000064 -0.000000167 -0.000000453 27 6 -0.000000044 0.000000678 -0.000000066 28 6 0.000000142 0.000000212 -0.000000264 29 6 -0.000000288 0.000001110 -0.000000185 30 6 -0.000000066 0.000000849 -0.000000185 31 6 -0.000000071 0.000001225 -0.000000044 32 1 0.000000077 -0.000000608 -0.000000759 33 1 -0.000000024 -0.000000575 0.000000501 34 1 0.000000009 -0.000001092 0.000000386 35 1 0.000000107 0.000000755 -0.000000916 36 1 0.000000145 0.000000452 -0.000001100 37 1 0.000000279 0.000000253 -0.000001507 38 1 -0.000000152 0.000000523 0.000000650 39 1 -0.000000189 0.000000860 0.000000191 40 1 0.000000176 -0.000000975 -0.000000315 41 1 -0.000000125 0.000000936 0.000000145 42 1 -0.000000087 -0.000001378 0.000001253 43 1 0.000000253 -0.000001183 -0.000000766 44 1 -0.000000470 0.000000248 0.000002238 45 1 0.000000216 -0.000000589 -0.000000711 46 1 -0.000000060 0.000000931 -0.000000139 47 1 0.000000120 0.000000042 -0.000000432 48 1 -0.000000174 0.000001569 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002238 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000091 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 8.64D-12 DEPred=-2.25D-11 R=-3.83D-01 Trust test=-3.83D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.01235124D-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= 1.45795137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13324 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14002 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.314924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798304 2.573599 2 9 0 -3.572321 -1.095907 1.759669 3 9 0 -7.055159 -1.116420 -1.391826 4 8 0 -0.881663 0.251771 -1.296566 5 7 0 -2.100870 2.061817 0.695095 6 7 0 1.546232 -1.029830 0.246297 7 7 0 -1.783332 2.763937 -0.428293 8 7 0 -3.431137 3.812774 0.715474 9 7 0 8.647348 1.037863 -1.643442 10 6 0 -1.568006 -0.225715 -0.156631 11 6 0 -0.895566 -1.586817 0.253542 12 6 0 -1.421193 0.808188 0.996138 13 6 0 -3.056805 -0.467986 -0.479439 14 6 0 -0.814542 -2.554456 -0.941468 15 6 0 0.474558 -1.415527 0.869729 16 6 0 -3.985487 -0.887742 0.477580 17 6 0 -3.549153 -0.280413 -1.777049 18 6 0 2.658456 -1.001094 1.070194 19 6 0 -5.327557 -1.112587 0.206106 20 6 0 -4.888649 -0.493088 -2.102010 21 6 0 -3.084937 2.704285 1.356075 22 6 0 2.416298 -1.385615 2.367690 23 6 0 -5.756777 -0.905734 -1.099517 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611867 3.799153 -0.368152 26 6 0 5.139257 -0.614034 1.258912 27 6 0 4.010810 -0.107270 -0.819304 28 6 0 6.345908 -0.201188 0.711866 29 6 0 5.213349 0.307448 -1.376599 30 6 0 6.392709 0.264623 -0.614115 31 6 0 7.636232 0.691113 -1.182596 32 1 0 -1.540982 -2.026091 1.019278 33 1 0 -0.359509 1.019342 1.139400 34 1 0 -1.841211 0.425660 1.925552 35 1 0 -0.158874 -2.148437 -1.712439 36 1 0 -1.805011 -2.721177 -1.371819 37 1 0 -0.415311 -3.518355 -0.614475 38 1 0 -1.052804 1.212443 -1.364473 39 1 0 -2.850144 0.033514 -2.542593 40 1 0 -6.007871 -1.435816 0.984261 41 1 0 -5.258281 -0.344640 -3.109979 42 1 0 -3.504676 2.338145 2.282326 43 1 0 3.104590 -1.445407 3.197569 44 1 0 -2.617183 4.566070 -1.130056 45 1 0 5.127254 -0.977148 2.280968 46 1 0 3.098138 -0.075136 -1.402092 47 1 0 7.255174 -0.238659 1.301735 48 1 0 5.246838 0.666017 -2.399652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457572 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674961 4.289108 6.324008 0.000000 5 N 5.155351 3.642761 6.245111 2.954563 0.000000 6 N 2.575861 5.338000 8.756419 3.149222 4.802192 7 N 6.021771 4.783937 6.616474 2.806756 1.362279 8 N 7.242192 5.020501 6.470796 4.819633 2.199063 9 N 9.388163 12.862910 15.851593 9.567670 11.047236 10 C 3.913735 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110374 6.392894 2.404877 3.867849 12 C 3.743283 2.972525 6.414675 2.420161 1.457454 13 C 5.060675 2.381942 4.152078 2.432487 2.948431 14 C 3.922591 4.126603 6.419975 2.829401 5.063887 15 C 1.768499 4.155885 7.867702 3.051565 4.330732 16 C 5.261362 1.363008 3.601369 3.752307 3.506992 17 C 6.304469 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269526 10.021436 4.438881 5.672152 19 C 6.561740 2.344076 2.353298 4.887277 4.552742 20 C 7.443154 4.124157 2.363614 4.154455 4.703514 21 C 6.040737 3.852518 6.157224 4.231517 1.348350 22 C 1.725421 6.026373 10.193867 5.194646 5.923442 23 C 7.528230 3.603187 1.347453 5.014518 5.039112 24 C 4.000363 7.645585 11.182516 5.224104 6.603771 25 C 7.163253 5.423256 6.704746 4.054562 2.099988 26 C 4.729097 8.739253 12.489299 6.597845 7.739347 27 C 4.998041 8.070463 11.126627 4.928790 6.659652 28 C 6.106560 10.013475 13.596020 7.515101 8.744686 29 C 6.318788 9.433641 12.350867 6.095791 7.801764 30 C 6.798241 10.333815 13.540948 7.306326 8.779796 31 C 8.226542 11.725272 14.803645 8.529979 10.010779 32 H 2.780860 2.353669 6.086631 3.314588 4.138787 33 H 3.351896 3.896302 7.469961 2.606863 2.077618 34 H 3.478410 2.310720 6.369322 3.366453 2.063602 35 H 4.396071 4.981463 6.980444 2.540940 5.224347 36 H 4.792161 3.946024 5.489964 3.113945 5.218878 37 H 3.806427 4.633738 7.103601 3.859610 5.974479 38 H 5.276013 4.629979 6.438371 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339902 3.893334 40 H 6.955263 2.578507 2.616222 5.859021 5.251829 41 H 8.399978 5.207719 2.603165 4.774826 5.498988 42 H 5.943776 3.474257 6.167605 4.903225 2.136897 43 H 2.457794 6.838921 11.153084 6.242425 6.757204 44 H 8.098450 6.428124 7.214905 4.653270 3.141503 45 H 4.459626 8.715989 12.724779 7.100427 7.999755 46 H 4.926663 7.452095 10.206558 3.994599 5.999537 47 H 6.805867 10.871027 14.588056 8.555688 9.653795 48 H 7.141062 9.908678 12.471244 6.240747 8.094104 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642134 12.615642 0.000000 10 C 3.241516 3.009682 4.532242 10.400033 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570179 2.446447 3.625767 10.411324 1.555437 13 C 4.693646 3.474143 4.460139 11.857896 1.542538 14 C 3.050987 5.430212 7.080512 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359455 4.739066 12.953579 2.585482 17 C 5.533399 3.768996 4.793827 12.268266 2.560018 18 C 1.384441 6.012521 7.770605 6.883894 4.468702 19 C 6.874405 5.290693 5.302362 14.259848 3.879736 20 C 6.870977 4.801305 5.348178 13.630015 3.857805 21 C 6.051689 2.209457 1.326262 12.223771 3.629637 22 C 2.320325 6.532472 7.996597 7.796693 4.857184 23 C 7.427015 5.450256 5.564810 14.544836 4.347098 24 C 2.462241 6.700536 8.589667 5.409710 5.570161 25 C 6.402063 1.327313 1.358541 11.662805 4.163406 26 C 3.756075 7.885403 9.661449 4.843463 6.865998 27 C 2.839149 6.478333 8.550138 4.846444 5.619283 28 C 4.892882 8.727913 10.568941 3.518430 7.961465 29 C 4.227275 7.475772 9.559875 3.520947 6.910814 30 C 5.089623 8.551535 10.529252 2.596307 7.988912 31 C 6.487794 9.674386 11.654788 1.164033 9.306512 32 H 3.334805 5.009847 6.144699 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426985 2.165716 34 H 4.051310 3.318353 3.932517 11.096053 2.198731 35 H 2.827600 5.330977 7.220699 9.365192 2.846585 36 H 4.087760 5.565715 7.049368 11.111074 2.785710 37 H 3.283495 6.432211 8.037999 10.195572 3.518495 38 H 3.791748 1.953775 4.091988 9.705733 1.947463 39 H 5.313824 3.614355 5.023481 11.576248 2.721010 40 H 7.600914 6.122088 5.853162 15.093024 4.741137 41 H 7.618102 5.378658 5.937730 14.050928 4.728059 42 H 6.403150 3.239101 2.152896 12.836435 4.033929 43 H 3.363211 7.399813 8.747856 7.766865 5.879750 44 H 7.109322 2.106054 2.153128 11.815306 5.000953 45 H 4.119027 8.312160 9.931776 5.643786 7.164708 46 H 2.457038 5.730390 7.888686 5.664870 4.831847 47 H 5.859345 9.680040 11.443559 3.498818 8.942902 48 H 4.855042 7.596763 9.742347 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497873 0.000000 16 C 3.175926 3.117801 1.398045 3.853119 4.508252 17 C 3.587689 3.661124 1.400493 3.653432 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457543 4.424162 2.458007 4.874753 5.847795 20 C 4.763357 4.828570 2.447247 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628203 6.237231 4.770225 2.452578 23 C 5.091759 5.111417 2.804633 5.212384 6.554949 24 C 4.958615 5.569070 7.078230 5.360963 3.596194 25 C 5.686903 3.496407 4.291716 6.627776 6.184760 26 C 6.194850 6.717981 8.379656 6.637366 4.749028 27 C 5.235703 5.800047 7.084971 5.411808 4.131518 28 C 7.387082 7.837570 9.481635 7.716439 5.997690 29 C 6.600337 7.063835 8.354738 6.686950 5.520034 30 C 7.569652 7.996590 9.478828 7.745892 6.328445 31 C 8.946677 9.316519 10.778635 9.055795 7.742063 32 H 1.093561 2.836904 2.640372 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839058 4.260862 3.141260 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979689 40 H 5.166470 5.106203 3.433351 5.650704 6.483472 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514318 7.241446 5.806997 3.512378 44 H 6.537302 4.480264 5.094927 7.347582 7.024065 45 H 6.384083 6.907994 8.652047 6.940961 4.881737 46 H 4.579954 5.191928 6.236100 4.654918 3.720348 47 H 8.327713 8.744634 10.467191 8.689948 6.895535 48 H 7.060016 7.484266 8.597888 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805969 4.352054 6.840916 4.573870 5.043304 22 C 6.693522 7.347580 1.374771 8.044519 8.610288 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846111 1.474391 9.299759 9.217420 25 C 4.956721 4.416599 7.272380 5.641803 5.158811 26 C 9.162224 9.209605 2.517896 10.531436 10.576829 27 C 8.138293 7.622355 2.489575 9.448134 8.999697 28 C 10.356832 10.203588 3.790191 11.719908 11.585265 29 C 9.459653 8.791324 3.771810 10.753239 10.159598 30 C 10.498891 10.024476 4.287608 11.829376 11.404254 31 C 11.845392 11.243223 5.719866 13.162129 12.614289 32 H 2.750432 3.859998 4.323019 3.979182 4.826946 33 H 4.150023 4.513187 3.632502 5.486133 5.771246 34 H 2.901649 4.138219 4.797319 4.180587 5.133442 35 H 4.585684 3.871392 4.122718 5.609731 5.026202 36 H 3.396504 3.027140 5.370722 4.181596 3.873807 37 H 4.567151 4.653688 4.315410 5.530935 5.601406 38 H 4.050255 2.937788 4.959919 5.113316 4.262218 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727551 4.830874 7.113647 4.420536 5.399413 43 H 7.614363 8.389060 2.218597 8.953252 9.637651 44 H 5.848146 4.977505 7.979147 6.432620 5.630216 45 H 9.289900 9.603800 2.749820 10.659572 10.943634 46 H 7.373685 6.661022 2.676362 8.640310 8.028283 47 H 11.289508 11.234507 4.665268 12.660540 12.614382 48 H 9.794307 8.868643 4.638837 11.035001 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118681 8.891061 0.000000 24 C 7.808641 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706252 7.934622 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066613 27 C 7.936418 3.785970 9.804173 1.406209 7.702176 28 C 9.889268 4.425659 12.257752 2.431607 9.869696 29 C 9.059464 4.970882 11.040482 2.431449 8.628034 30 C 9.982955 5.237013 12.215374 2.813405 9.676559 31 C 11.200052 6.645678 13.488124 4.245679 10.739961 32 H 4.987353 4.229479 4.849476 5.704779 6.083192 33 H 3.211532 3.872677 6.152167 4.639160 3.882418 34 H 2.657685 4.647858 5.123993 6.047189 4.151559 35 H 6.444108 4.884759 5.766845 4.929721 6.572527 36 H 6.206066 5.795437 4.357343 6.425138 6.646282 37 H 7.052037 4.632483 5.965930 5.385462 7.644047 38 H 3.708980 5.719581 5.165679 5.633069 3.180314 39 H 4.731570 7.338952 3.378339 7.478501 4.354883 40 H 5.081557 8.537155 2.164755 10.008280 6.384886 41 H 5.827951 9.486182 2.145993 9.897105 5.629578 42 H 1.080824 6.995113 5.199189 8.199061 3.155421 43 H 7.676020 1.079824 9.863063 2.953293 8.538012 44 H 3.141000 8.543577 6.308615 8.499116 1.081058 45 H 9.047014 2.742928 11.397145 2.166785 9.472322 46 H 7.318680 4.048891 8.898931 2.148982 6.977342 47 H 10.750896 5.085911 13.248467 3.414307 10.791244 48 H 9.363679 5.911743 11.191081 3.414182 8.700734 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919905 6.828990 6.155793 7.016899 34 H 7.088886 6.485707 8.300294 7.790057 8.618195 35 H 6.265263 4.727612 7.209801 5.916497 7.067703 36 H 7.719044 6.400121 8.782343 7.643949 8.757381 37 H 6.542009 5.591780 7.647016 6.848315 7.788457 38 H 6.968485 5.261086 7.813480 6.331179 7.543014 39 H 8.871374 7.075467 9.757764 8.151963 9.444722 40 H 11.180752 10.266053 12.418308 11.598638 12.618268 41 H 11.281337 9.550894 12.218195 10.634136 11.930889 42 H 9.191317 8.490152 10.293132 9.670337 10.518892 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628239 8.115846 10.317772 8.917055 9.997339 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977623 2.631075 1.779307 0.000000 35 H 8.313089 3.063898 4.267091 4.763529 0.000000 36 H 10.040746 2.504036 4.731509 4.558129 1.775899 37 H 9.103281 2.482567 4.865171 4.903079 1.774249 38 H 8.706561 4.050764 2.605249 3.473452 3.495097 39 H 10.594626 4.317732 4.553261 4.597395 3.562723 40 H 13.977862 4.505857 6.160833 4.659633 6.480030 41 H 13.078839 5.804856 6.626887 6.134028 5.586658 42 H 11.782963 4.949540 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723456 5.438737 5.937393 44 H 10.961321 7.016725 4.777739 5.204024 7.174054 45 H 4.590679 6.867133 5.949263 7.117141 6.727732 46 H 4.607560 5.584863 4.428587 5.976719 3.873374 47 H 2.679847 8.980371 7.719607 9.141919 8.228038 48 H 2.681615 8.062942 6.639342 8.306961 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170385 4.718244 2.451178 0.000000 40 H 4.986712 6.178160 6.089542 4.956700 0.000000 41 H 4.538084 6.305106 4.812207 2.502809 4.302947 42 H 6.468259 7.227325 4.536300 5.386983 4.711024 43 H 6.827230 5.587352 6.720142 8.402114 9.377407 44 H 7.336350 8.394760 3.707970 4.753272 7.210391 45 H 8.027501 6.749915 7.501777 9.376943 11.219752 46 H 5.571653 4.982010 4.346216 6.057607 9.511337 47 H 9.767176 8.559475 8.845160 10.815285 13.320749 48 H 7.890380 7.263316 6.407469 8.122906 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670419 0.000000 44 H 5.916973 4.170808 9.359747 0.000000 45 H 11.718435 9.246696 2.269493 10.116257 0.000000 46 H 8.533420 7.937002 4.799434 7.367475 4.300682 47 H 13.268798 11.107468 4.719934 11.245553 2.456075 48 H 10.577500 10.065084 6.354229 8.869335 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064595388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2776 1518. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000001155 -0.000000860 2 9 0.000000002 -0.000001187 0.000000033 3 9 0.000000015 0.000000004 -0.000000098 4 8 -0.000000287 0.000000271 0.000000228 5 7 -0.000000047 -0.000000553 0.000001333 6 7 -0.000000062 -0.000000034 -0.000000428 7 7 -0.000000438 0.000000062 0.000001468 8 7 -0.000000215 -0.000000538 0.000001835 9 7 -0.000000244 0.000001489 0.000000098 10 6 -0.000000012 -0.000000137 0.000000210 11 6 0.000000118 -0.000000169 -0.000000652 12 6 0.000000024 -0.000000505 0.000000448 13 6 0.000000104 -0.000000030 -0.000000395 14 6 0.000000227 0.000000347 -0.000001093 15 6 0.000000215 -0.000000323 -0.000000763 16 6 0.000000004 -0.000000546 -0.000000426 17 6 -0.000000040 0.000000480 0.000000266 18 6 0.000000104 -0.000000301 -0.000000452 19 6 0.000000003 -0.000000575 -0.000000211 20 6 -0.000000101 0.000000486 0.000000148 21 6 -0.000000113 -0.000001022 0.000001213 22 6 0.000000262 -0.000000829 -0.000000649 23 6 0.000000175 0.000000001 -0.000000067 24 6 0.000000141 0.000000115 -0.000000368 25 6 -0.000000465 0.000000096 0.000001887 26 6 0.000000225 -0.000000069 -0.000000538 27 6 -0.000000053 0.000000754 -0.000000312 28 6 -0.000000063 0.000000254 -0.000000431 29 6 0.000000030 0.000001057 -0.000000003 30 6 -0.000000018 0.000000859 -0.000000170 31 6 -0.000000188 0.000001203 -0.000000024 32 1 0.000000374 -0.000000601 -0.000000824 33 1 -0.000000030 -0.000000516 0.000000546 34 1 0.000000097 -0.000000984 0.000000284 35 1 0.000000090 0.000000762 -0.000000928 36 1 0.000000179 0.000000461 -0.000001088 37 1 0.000000273 0.000000223 -0.000001543 38 1 -0.000000233 0.000000526 0.000000644 39 1 -0.000000074 0.000000928 0.000000214 40 1 0.000000174 -0.000000992 -0.000000284 41 1 -0.000000138 0.000000929 0.000000171 42 1 -0.000000112 -0.000001327 0.000001313 43 1 0.000000289 -0.000001151 -0.000000802 44 1 -0.000000478 0.000000293 0.000002247 45 1 0.000000184 -0.000000564 -0.000000633 46 1 -0.000000084 0.000000896 -0.000000162 47 1 0.000000059 0.000000064 -0.000000435 48 1 -0.000000205 0.000001548 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000095 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= -5.41D-11 DEPred=-2.31D-11 R= 2.34D+00 Trust test= 2.34D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.03963638D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 1.09304 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.476113D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798327 2.573593 2 9 0 -3.572336 -1.095915 1.759668 3 9 0 -7.055161 -1.116401 -1.391840 4 8 0 -0.881665 0.251765 -1.296560 5 7 0 -2.100862 2.061812 0.695105 6 7 0 1.546229 -1.029834 0.246296 7 7 0 -1.783320 2.763935 -0.428280 8 7 0 -3.431119 3.812778 0.715488 9 7 0 8.647340 1.037875 -1.643448 10 6 0 -1.568007 -0.225722 -0.156626 11 6 0 -0.895568 -1.586826 0.253542 12 6 0 -1.421191 0.808179 0.996144 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814545 -2.554460 -0.941473 15 6 0 0.474557 -1.415538 0.869726 16 6 0 -3.985494 -0.887744 0.477578 17 6 0 -3.549150 -0.280406 -1.777046 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327565 -1.112582 0.206098 20 6 0 -4.888646 -0.493075 -2.102013 21 6 0 -3.084927 2.704284 1.356084 22 6 0 2.416299 -1.385630 2.367686 23 6 0 -5.756779 -0.905722 -1.099525 24 6 0 3.951662 -0.572754 0.506307 25 6 0 -2.611848 3.799156 -0.368138 26 6 0 5.139246 -0.613983 1.258925 27 6 0 4.010813 -0.107313 -0.819322 28 6 0 6.345895 -0.201134 0.711878 29 6 0 5.213350 0.307407 -1.376618 30 6 0 6.392703 0.264630 -0.614119 31 6 0 7.636224 0.691123 -1.182601 32 1 0 -1.540982 -2.026103 1.019277 33 1 0 -0.359507 1.019330 1.139407 34 1 0 -1.841211 0.425652 1.925558 35 1 0 -0.158879 -2.148437 -1.712444 36 1 0 -1.805014 -2.721179 -1.371822 37 1 0 -0.415313 -3.518360 -0.614485 38 1 0 -1.052803 1.212437 -1.364465 39 1 0 -2.850137 0.033522 -2.542587 40 1 0 -6.007883 -1.435811 0.984249 41 1 0 -5.258274 -0.344621 -3.109983 42 1 0 -3.504668 2.338144 2.282334 43 1 0 3.104593 -1.445429 3.197563 44 1 0 -2.617159 4.566076 -1.130039 45 1 0 5.127239 -0.977056 2.280995 46 1 0 3.098147 -0.075216 -1.402120 47 1 0 7.255155 -0.238566 1.301759 48 1 0 5.246844 0.665941 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457591 0.000000 3 F 8.784499 4.697073 0.000000 4 O 4.674962 4.289112 6.324002 0.000000 5 N 5.155357 3.642770 6.245115 2.954563 0.000000 6 N 2.575860 5.338012 8.756421 3.149218 4.802185 7 N 6.021774 4.783946 6.616477 2.806758 1.362279 8 N 7.242199 5.020510 6.470804 4.819633 2.199063 9 N 9.388164 12.862921 15.851585 9.567666 11.047222 10 C 3.913737 2.906330 5.694552 1.413687 2.498438 11 C 2.854354 3.110385 6.392899 2.404875 3.867851 12 C 3.743288 2.972536 6.414678 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948435 14 C 3.922589 4.126612 6.419979 2.829397 5.063888 15 C 1.768499 4.155899 7.867708 3.051563 4.330732 16 C 5.261374 1.363008 3.601369 3.752306 3.506999 17 C 6.304471 3.629593 3.624828 2.762164 3.700684 18 C 2.554217 6.269539 10.021439 4.438878 5.672144 19 C 6.561753 2.344075 2.353298 4.887274 4.552749 20 C 7.443160 4.124157 2.363614 4.154447 4.703516 21 C 6.040745 3.852526 6.157230 4.231517 1.348350 22 C 1.725421 6.026389 10.193874 5.194645 5.923439 23 C 7.528240 3.603186 1.347453 5.014512 5.039115 24 C 4.000363 7.645597 11.182516 5.224100 6.603759 25 C 7.163258 5.423266 6.704752 4.054564 2.099989 26 C 4.729097 8.739259 12.489297 6.597833 7.739311 27 C 4.998042 8.070481 11.126626 4.928797 6.659667 28 C 6.106560 10.013481 13.596016 7.515090 8.744651 29 C 6.318789 9.433657 12.350864 6.095796 7.801774 30 C 6.798241 10.333826 13.540944 7.306321 8.779783 31 C 8.226543 11.725283 14.803638 8.529974 10.010765 32 H 2.780859 2.353684 6.086643 3.314587 4.138793 33 H 3.351898 3.896313 7.469963 2.606865 2.077617 34 H 3.478419 2.310732 6.369327 3.366453 2.063602 35 H 4.396069 4.981471 6.980443 2.540934 5.224345 36 H 4.792159 3.946029 5.489968 3.113941 5.218881 37 H 3.806424 4.633750 7.103609 3.859605 5.974481 38 H 5.276014 4.629983 6.438364 0.978157 2.462051 39 H 6.520609 4.506284 4.508743 2.339891 3.893331 40 H 6.955281 2.578506 2.616222 5.859019 5.251836 41 H 8.399982 5.207719 2.603164 4.774817 5.498988 42 H 5.943787 3.474266 6.167612 4.903224 2.136897 43 H 2.457793 6.838938 11.153093 6.242425 6.757203 44 H 8.098453 6.428134 7.214911 4.653273 3.141504 45 H 4.459626 8.715991 12.724779 7.100411 7.999700 46 H 4.926664 7.452119 10.206558 3.994617 5.999578 47 H 6.805867 10.871030 14.588050 8.555673 9.653747 48 H 7.141063 9.908697 12.471240 6.240757 8.094131 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642113 12.615618 0.000000 10 C 3.241514 3.009685 4.532245 10.400030 0.000000 11 C 2.504529 4.492449 5.983154 10.077436 1.572582 12 C 3.570175 2.446447 3.625768 10.411317 1.555438 13 C 4.693646 3.474149 4.460146 11.857892 1.542539 14 C 3.050989 5.430213 7.080515 10.145191 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538380 4.359463 4.739076 12.953581 2.585485 17 C 5.533394 3.768998 4.793831 12.268255 2.560016 18 C 1.384441 6.012509 7.770595 6.883894 4.468700 19 C 6.874410 5.290699 5.302372 14.259847 3.879737 20 C 6.870974 4.801307 5.348183 13.630003 3.857804 21 C 6.051683 2.209456 1.326262 12.223755 3.629638 22 C 2.320325 6.532466 7.996593 7.796694 4.857184 23 C 7.427016 5.450260 5.564818 14.544829 4.347098 24 C 2.462242 6.700520 8.589651 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662779 4.163410 26 C 3.756077 7.885360 9.661402 4.843462 6.865987 27 C 2.839147 6.478345 8.550152 4.846444 5.619290 28 C 4.892883 8.727871 10.568894 3.518430 7.961455 29 C 4.227273 7.475779 9.559884 3.520946 6.910819 30 C 5.089623 8.551515 10.529230 2.596307 7.988909 31 C 6.487794 9.674366 11.654765 1.164033 9.306509 32 H 3.334805 5.009852 6.144708 10.967222 2.150547 33 H 2.937439 2.743818 4.173471 9.426978 2.165717 34 H 4.051310 3.318354 3.932518 11.096049 2.198730 35 H 2.827602 5.330973 7.220698 9.365193 2.846584 36 H 4.087761 5.565718 7.049373 11.111074 2.785710 37 H 3.283498 6.432212 8.038003 10.195574 3.518495 38 H 3.791741 1.953776 4.091987 9.705724 1.947463 39 H 5.313815 3.614353 5.023482 11.576232 2.721006 40 H 7.600921 6.122094 5.853172 15.093027 4.741139 41 H 7.618097 5.378658 5.937734 14.050911 4.728057 42 H 6.403147 3.239100 2.152896 12.836423 4.033930 43 H 3.363211 7.399809 8.747855 7.766867 5.879750 44 H 7.109311 2.106054 2.153127 11.815275 5.000958 45 H 4.119030 8.312100 9.931707 5.643785 7.164692 46 H 2.457035 5.730433 7.888731 5.664870 4.831863 47 H 5.859346 9.679983 11.443494 3.498817 8.942888 48 H 4.855040 7.596789 9.742377 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853124 4.508260 17 C 3.587690 3.661122 1.400493 3.653432 4.948147 18 C 3.693383 4.463461 5.945569 4.303656 2.231895 19 C 4.457550 4.424167 2.458007 4.874759 5.847804 20 C 4.763360 4.828570 2.447246 4.711099 6.200494 21 C 4.941914 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628202 6.237233 4.770225 2.452578 23 C 5.091764 5.111419 2.804633 5.212388 6.554954 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686906 3.496408 4.291724 6.627778 6.184759 26 C 6.194853 6.717956 8.379648 6.637381 4.749030 27 C 5.235701 5.800061 7.084974 5.411795 4.131518 28 C 7.387084 7.837548 9.481628 7.716451 5.997691 29 C 6.600335 7.063846 8.354740 6.686939 5.520033 30 C 7.569652 7.996583 9.478825 7.745893 6.328445 31 C 8.946677 9.316512 10.778631 9.055796 7.742063 32 H 1.093561 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839061 4.260865 3.141264 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761003 3.798052 3.772359 39 H 3.776797 3.894175 2.133264 3.661263 4.979684 40 H 5.166478 5.106209 3.433352 5.650711 6.483483 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514319 7.241448 5.806997 3.512379 44 H 6.537305 4.480266 5.094936 7.347584 7.024064 45 H 6.384089 6.907955 8.652037 6.940987 4.881740 46 H 4.579950 5.191963 6.236111 4.654890 3.720346 47 H 8.327716 8.744602 10.467180 8.689966 6.895536 48 H 7.060013 7.484288 8.597893 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867353 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805977 4.352056 6.840909 4.573878 5.043307 22 C 6.693531 7.347579 1.374771 8.044529 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846105 1.474391 9.299763 9.217414 25 C 4.956730 4.416604 7.272369 5.641811 5.158816 26 C 9.162223 9.209594 2.517896 10.531437 10.576820 27 C 8.138301 7.622351 2.489576 9.448140 8.999693 28 C 10.356831 10.203576 3.790191 11.719907 11.585254 29 C 9.459660 8.791319 3.771811 10.753244 10.159591 30 C 10.498893 10.024466 4.287608 11.829377 11.404244 31 C 11.845394 11.243213 5.719867 13.162130 12.614278 32 H 2.750444 3.860003 4.323019 3.979195 4.826954 33 H 4.150028 4.513186 3.632495 5.486139 5.771246 34 H 2.901656 4.138219 4.797318 4.180595 5.133444 35 H 4.585687 3.871388 4.122720 5.609733 5.026199 36 H 3.396507 3.027142 5.370723 4.181600 3.873810 37 H 4.567158 4.653690 4.315413 5.530944 5.601410 38 H 4.050255 2.937781 4.959913 5.113313 4.262210 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155724 3.873639 8.677659 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727558 4.830875 7.113644 4.420545 5.399416 43 H 7.614373 8.389059 2.218597 8.953264 9.637653 44 H 5.848156 4.977511 7.979133 6.432629 5.630222 45 H 9.289897 9.603788 2.749821 10.659572 10.943625 46 H 7.373699 6.661024 2.676362 8.640319 8.028282 47 H 11.289504 11.234492 4.665269 12.660538 12.614370 48 H 9.794317 8.868640 4.638838 11.035006 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723277 5.706259 7.934603 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066564 27 C 7.936434 3.785972 9.804173 1.406209 7.702189 28 C 9.889230 4.425659 12.257746 2.431607 9.869647 29 C 9.059475 4.970883 11.040480 2.431449 8.628040 30 C 9.982940 5.237014 12.215370 2.813406 9.676535 31 C 11.200036 6.645679 13.488118 4.245679 10.739935 32 H 4.987361 4.229478 4.849487 5.704778 6.083200 33 H 3.211531 3.872673 6.152169 4.639151 3.882418 34 H 2.657685 4.647861 5.123998 6.047186 4.151560 35 H 6.444107 4.884760 5.766844 4.929724 6.572524 36 H 6.206069 5.795438 4.357347 6.425140 6.646287 37 H 7.052041 4.632484 5.965936 5.385466 7.644050 38 H 3.708979 5.719578 5.165673 5.633060 3.180315 39 H 4.731568 7.338945 3.378339 7.478489 4.354884 40 H 5.081567 8.537169 2.164755 10.008288 6.384895 41 H 5.827952 9.486181 2.145993 9.897097 5.629580 42 H 1.080824 6.995115 5.199196 8.199053 3.155421 43 H 7.676022 1.079824 9.863071 2.953294 8.538009 44 H 3.141001 8.543569 6.308622 8.499095 1.081058 45 H 9.046954 2.742926 11.397142 2.166785 9.472253 46 H 7.318723 4.048894 8.898933 2.148982 6.977387 47 H 10.750842 5.085910 13.248460 3.414307 10.791177 48 H 9.363709 5.911746 11.191079 3.414182 8.700762 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919922 6.828963 6.155806 7.016892 34 H 7.088865 6.485722 8.300276 7.790069 8.618192 35 H 6.265278 4.727598 7.209814 5.916485 7.067704 36 H 7.719058 6.400109 8.782355 7.643939 8.757383 37 H 6.542033 5.591761 7.647037 6.848299 7.788460 38 H 6.968462 5.261096 7.813458 6.331185 7.543005 39 H 8.871358 7.075458 9.757746 8.151952 9.444707 40 H 11.180757 10.266062 12.418311 11.598645 12.618273 41 H 11.281327 9.550885 12.218181 10.634125 11.930876 42 H 9.191282 8.490170 10.293098 9.670350 10.518882 43 H 2.930773 4.329798 4.270004 5.333143 5.316474 44 H 9.628186 8.115856 10.317717 8.917059 9.997311 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977619 2.631081 1.779306 0.000000 35 H 8.313090 3.063898 4.267089 4.763531 0.000000 36 H 10.040746 2.504037 4.731508 4.558132 1.775899 37 H 9.103282 2.482567 4.865170 4.903084 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495091 39 H 10.594610 4.317733 4.553256 4.597392 3.562716 40 H 13.977866 4.505871 6.160839 4.659642 6.480033 41 H 13.078824 5.804863 6.626885 6.134029 5.586653 42 H 11.782951 4.949549 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438742 5.937393 44 H 10.961290 7.016733 4.777739 5.204024 7.174051 45 H 4.590678 6.867139 5.949214 7.117107 6.727758 46 H 4.607560 5.584858 4.428630 5.976752 3.873340 47 H 2.679847 8.980373 7.719568 9.141891 8.228058 48 H 2.681615 8.062938 6.639369 8.306983 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718242 2.451167 0.000000 40 H 4.986717 6.178171 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812198 2.502809 4.302947 42 H 6.468263 7.227331 4.536298 5.386981 4.711034 43 H 6.827230 5.587352 6.720141 8.402108 9.377423 44 H 7.336356 8.394762 3.707972 4.753275 7.210400 45 H 8.027526 6.749957 7.501745 9.376925 11.219756 46 H 5.571627 4.981969 4.346246 6.057604 9.511349 47 H 9.767194 8.559505 8.845130 10.815265 13.320750 48 H 7.890360 7.263287 6.407487 8.122898 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359742 0.000000 45 H 11.718425 9.246641 2.269485 10.116183 0.000000 46 H 8.533413 7.937045 4.799438 7.367519 4.300682 47 H 13.268784 11.107419 4.719932 11.245479 2.456074 48 H 10.577489 10.065114 6.354233 8.869362 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059293431 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000210 -0.000001035 -0.000000784 2 9 0.000000361 -0.000001037 -0.000000599 3 9 -0.000000043 -0.000000024 -0.000000123 4 8 0.000000106 0.000000751 0.000000166 5 7 -0.000000314 -0.000000394 0.000000872 6 7 0.000000176 0.000000037 -0.000000541 7 7 -0.000000080 -0.000000049 0.000001253 8 7 -0.000000428 -0.000000731 0.000002070 9 7 -0.000000167 0.000001521 0.000000062 10 6 -0.000000021 -0.000000037 -0.000000137 11 6 0.000000169 -0.000000206 -0.000000582 12 6 -0.000000072 -0.000000669 0.000000490 13 6 -0.000000129 -0.000000092 0.000000338 14 6 0.000000120 0.000000345 -0.000001058 15 6 0.000000150 -0.000000362 -0.000000506 16 6 0.000000244 -0.000000589 0.000000107 17 6 -0.000000081 0.000000484 -0.000000016 18 6 0.000000147 -0.000000162 -0.000000661 19 6 0.000000202 -0.000000573 -0.000000142 20 6 -0.000000034 0.000000541 -0.000000023 21 6 -0.000000216 -0.000000790 0.000001590 22 6 0.000000214 -0.000000917 -0.000000729 23 6 -0.000000084 -0.000000031 -0.000000068 24 6 0.000000005 0.000000127 -0.000000460 25 6 -0.000000272 -0.000000258 0.000001952 26 6 0.000000067 -0.000000143 -0.000000460 27 6 -0.000000024 0.000000715 -0.000000165 28 6 0.000000136 0.000000240 -0.000000352 29 6 -0.000000190 0.000001109 -0.000000136 30 6 -0.000000121 0.000000826 -0.000000143 31 6 -0.000000059 0.000001230 -0.000000059 32 1 0.000000094 -0.000000599 -0.000000767 33 1 -0.000000065 -0.000000577 0.000000500 34 1 -0.000000001 -0.000001083 0.000000365 35 1 0.000000093 0.000000747 -0.000000903 36 1 0.000000159 0.000000451 -0.000001100 37 1 0.000000272 0.000000252 -0.000001512 38 1 -0.000000121 0.000000530 0.000000632 39 1 -0.000000216 0.000000847 0.000000202 40 1 0.000000166 -0.000000981 -0.000000305 41 1 -0.000000140 0.000000937 0.000000133 42 1 -0.000000090 -0.000001348 0.000001237 43 1 0.000000307 -0.000001193 -0.000000717 44 1 -0.000000470 0.000000259 0.000002226 45 1 0.000000204 -0.000000592 -0.000000671 46 1 -0.000000067 0.000000921 -0.000000137 47 1 0.000000088 0.000000046 -0.000000439 48 1 -0.000000186 0.000001554 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000720 RMS 0.000000102 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 5.28D-11 DEPred=-1.48D-11 R=-3.57D+00 Trust test=-3.57D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.19460413D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.678273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798304 2.573599 2 9 0 -3.572320 -1.095906 1.759669 3 9 0 -7.055159 -1.116420 -1.391825 4 8 0 -0.881662 0.251771 -1.296566 5 7 0 -2.100870 2.061817 0.695094 6 7 0 1.546232 -1.029829 0.246298 7 7 0 -1.783333 2.763936 -0.428294 8 7 0 -3.431138 3.812774 0.715472 9 7 0 8.647348 1.037863 -1.643441 10 6 0 -1.568006 -0.225715 -0.156631 11 6 0 -0.895566 -1.586817 0.253542 12 6 0 -1.421193 0.808188 0.996137 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814542 -2.554456 -0.941467 15 6 0 0.474558 -1.415526 0.869729 16 6 0 -3.985486 -0.887742 0.477581 17 6 0 -3.549153 -0.280413 -1.777049 18 6 0 2.658457 -1.001094 1.070194 19 6 0 -5.327557 -1.112587 0.206107 20 6 0 -4.888649 -0.493089 -2.102009 21 6 0 -3.084937 2.704285 1.356073 22 6 0 2.416298 -1.385616 2.367690 23 6 0 -5.756777 -0.905734 -1.099516 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611868 3.799152 -0.368154 26 6 0 5.139257 -0.614038 1.258911 27 6 0 4.010809 -0.107266 -0.819303 28 6 0 6.345909 -0.201191 0.711865 29 6 0 5.213348 0.307452 -1.376598 30 6 0 6.392710 0.264623 -0.614115 31 6 0 7.636232 0.691113 -1.182595 32 1 0 -1.540982 -2.026091 1.019279 33 1 0 -0.359510 1.019343 1.139399 34 1 0 -1.841211 0.425661 1.925551 35 1 0 -0.158874 -2.148438 -1.712439 36 1 0 -1.805011 -2.721177 -1.371818 37 1 0 -0.415312 -3.518356 -0.614474 38 1 0 -1.052803 1.212443 -1.364473 39 1 0 -2.850144 0.033513 -2.542594 40 1 0 -6.007870 -1.435815 0.984262 41 1 0 -5.258281 -0.344641 -3.109979 42 1 0 -3.504676 2.338146 2.282325 43 1 0 3.104590 -1.445407 3.197569 44 1 0 -2.617184 4.566068 -1.130059 45 1 0 5.127255 -0.977154 2.280965 46 1 0 3.098137 -0.075130 -1.402089 47 1 0 7.255175 -0.238665 1.301733 48 1 0 5.246837 0.666024 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457572 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674961 4.289108 6.324009 0.000000 5 N 5.155352 3.642760 6.245110 2.954563 0.000000 6 N 2.575860 5.337999 8.756419 3.149222 4.802192 7 N 6.021771 4.783936 6.616473 2.806756 1.362279 8 N 7.242193 5.020500 6.470795 4.819633 2.199063 9 N 9.388163 12.862909 15.851593 9.567670 11.047236 10 C 3.913735 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110373 6.392894 2.404877 3.867848 12 C 3.743284 2.972525 6.414675 2.420161 1.457454 13 C 5.060675 2.381941 4.152078 2.432487 2.948430 14 C 3.922590 4.126602 6.419974 2.829402 5.063887 15 C 1.768499 4.155884 7.867702 3.051565 4.330732 16 C 5.261361 1.363008 3.601370 3.752307 3.506991 17 C 6.304469 3.629592 3.624829 2.762172 3.700683 18 C 2.554217 6.269525 10.021436 4.438881 5.672152 19 C 6.561739 2.344076 2.353298 4.887277 4.552741 20 C 7.443154 4.124157 2.363614 4.154455 4.703514 21 C 6.040738 3.852517 6.157223 4.231517 1.348350 22 C 1.725421 6.026372 10.193867 5.194646 5.923443 23 C 7.528230 3.603187 1.347453 5.014518 5.039111 24 C 4.000363 7.645584 11.182516 5.224103 6.603771 25 C 7.163254 5.423255 6.704744 4.054562 2.099988 26 C 4.729097 8.739253 12.489299 6.597845 7.739350 27 C 4.998041 8.070462 11.126627 4.928789 6.659650 28 C 6.106560 10.013474 13.596021 7.515101 8.744687 29 C 6.318788 9.433639 12.350867 6.095790 7.801762 30 C 6.798241 10.333814 13.540949 7.306325 8.779797 31 C 8.226542 11.725271 14.803645 8.529978 10.010779 32 H 2.780860 2.353668 6.086630 3.314588 4.138787 33 H 3.351897 3.896301 7.469960 2.606863 2.077618 34 H 3.478411 2.310719 6.369321 3.366453 2.063602 35 H 4.396070 4.981462 6.980444 2.540940 5.224347 36 H 4.792161 3.946023 5.489964 3.113945 5.218878 37 H 3.806426 4.633737 7.103601 3.859610 5.974479 38 H 5.276014 4.629979 6.438372 0.978157 2.462052 39 H 6.520612 4.506283 4.508743 2.339902 3.893334 40 H 6.955263 2.578507 2.616222 5.859022 5.251828 41 H 8.399978 5.207719 2.603165 4.774827 5.498988 42 H 5.943777 3.474257 6.167604 4.903225 2.136897 43 H 2.457794 6.838921 11.153084 6.242425 6.757205 44 H 8.098451 6.428123 7.214903 4.653270 3.141503 45 H 4.459626 8.715989 12.724779 7.100428 7.999758 46 H 4.926663 7.452094 10.206558 3.994597 5.999533 47 H 6.805867 10.871027 14.588056 8.555689 9.653798 48 H 7.141062 9.908676 12.471244 6.240745 8.094101 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642134 12.615642 0.000000 10 C 3.241516 3.009681 4.532242 10.400033 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411323 1.555437 13 C 4.693646 3.474143 4.460139 11.857896 1.542538 14 C 3.050988 5.430212 7.080511 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538374 4.359454 4.739065 12.953579 2.585482 17 C 5.533399 3.768995 4.793825 12.268266 2.560018 18 C 1.384441 6.012521 7.770605 6.883894 4.468702 19 C 6.874404 5.290692 5.302361 14.259847 3.879735 20 C 6.870977 4.801304 5.348176 13.630016 3.857805 21 C 6.051689 2.209457 1.326262 12.223771 3.629636 22 C 2.320325 6.532473 7.996598 7.796693 4.857185 23 C 7.427015 5.450255 5.564809 14.544836 4.347098 24 C 2.462242 6.700537 8.589668 5.409710 5.570161 25 C 6.402062 1.327313 1.358541 11.662805 4.163406 26 C 3.756075 7.885405 9.661452 4.843463 6.865998 27 C 2.839149 6.478331 8.550136 4.846444 5.619283 28 C 4.892882 8.727915 10.568943 3.518430 7.961465 29 C 4.227275 7.475770 9.559873 3.520947 6.910814 30 C 5.089623 8.551535 10.529252 2.596307 7.988912 31 C 6.487794 9.674387 11.654788 1.164033 9.306512 32 H 3.334805 5.009846 6.144699 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426984 2.165716 34 H 4.051310 3.318353 3.932517 11.096052 2.198730 35 H 2.827600 5.330977 7.220699 9.365193 2.846586 36 H 4.087760 5.565714 7.049367 11.111075 2.785710 37 H 3.283495 6.432211 8.037998 10.195573 3.518495 38 H 3.791747 1.953775 4.091988 9.705732 1.947464 39 H 5.313825 3.614355 5.023480 11.576249 2.721010 40 H 7.600913 6.122087 5.853160 15.093023 4.741137 41 H 7.618102 5.378657 5.937729 14.050928 4.728059 42 H 6.403150 3.239101 2.152896 12.836435 4.033929 43 H 3.363212 7.399814 8.747858 7.766865 5.879750 44 H 7.109322 2.106054 2.153127 11.815307 5.000953 45 H 4.119027 8.312164 9.931781 5.643786 7.164709 46 H 2.457039 5.730386 7.888681 5.664870 4.831845 47 H 5.859345 9.680043 11.443563 3.498817 8.942903 48 H 4.855042 7.596760 9.742344 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497873 0.000000 16 C 3.175926 3.117800 1.398045 3.853118 4.508252 17 C 3.587689 3.661123 1.400493 3.653432 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424161 2.458007 4.874753 5.847795 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171527 5.466204 22 C 3.934279 4.628204 6.237231 4.770224 2.452578 23 C 5.091759 5.111416 2.804633 5.212384 6.554948 24 C 4.958615 5.569070 7.078230 5.360963 3.596194 25 C 5.686902 3.496407 4.291715 6.627776 6.184760 26 C 6.194850 6.717982 8.379656 6.637365 4.749028 27 C 5.235703 5.800046 7.084970 5.411809 4.131519 28 C 7.387082 7.837572 9.481636 7.716438 5.997690 29 C 6.600337 7.063834 8.354737 6.686951 5.520034 30 C 7.569652 7.996590 9.478828 7.745892 6.328445 31 C 8.946677 9.316519 10.778635 9.055796 7.742063 32 H 1.093561 2.836903 2.640372 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569623 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979689 40 H 5.166469 5.106202 3.433351 5.650703 6.483472 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514319 7.241446 5.806997 3.512379 44 H 6.537302 4.480264 5.094926 7.347582 7.024065 45 H 6.384083 6.907996 8.652048 6.940959 4.881737 46 H 4.579954 5.191925 6.236099 4.654921 3.720348 47 H 8.327713 8.744636 10.467192 8.689947 6.895535 48 H 7.060017 7.484264 8.597887 7.016987 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867357 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202423 2.429778 0.000000 21 C 3.805969 4.352054 6.840916 4.573869 5.043303 22 C 6.693522 7.347581 1.374771 8.044518 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846111 1.474391 9.299758 9.217420 25 C 4.956720 4.416598 7.272381 5.641802 5.158810 26 C 9.162224 9.209606 2.517896 10.531436 10.576829 27 C 8.138292 7.622354 2.489575 9.448133 8.999697 28 C 10.356832 10.203588 3.790191 11.719908 11.585265 29 C 9.459652 8.791324 3.771811 10.753239 10.159598 30 C 10.498890 10.024476 4.287608 11.829375 11.404254 31 C 11.845391 11.243223 5.719866 13.162129 12.614289 32 H 2.750432 3.859998 4.323019 3.979182 4.826946 33 H 4.150022 4.513187 3.632503 5.486133 5.771246 34 H 2.901648 4.138218 4.797319 4.180586 5.133441 35 H 4.585684 3.871393 4.122717 5.609731 5.026203 36 H 3.396503 3.027140 5.370721 4.181596 3.873807 37 H 4.567150 4.653688 4.315410 5.530934 5.601406 38 H 4.050256 2.937789 4.959919 5.113317 4.262219 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113648 4.420535 5.399412 43 H 7.614363 8.389061 2.218597 8.953252 9.637651 44 H 5.848145 4.977504 7.979147 6.432619 5.630214 45 H 9.289901 9.603801 2.749820 10.659572 10.943634 46 H 7.373684 6.661021 2.676362 8.640309 8.028283 47 H 11.289508 11.234507 4.665268 12.660540 12.614383 48 H 9.794306 8.868642 4.638838 11.035000 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118680 8.891061 0.000000 24 C 7.808641 2.546142 9.845984 0.000000 25 C 2.096542 7.723284 5.706251 7.934622 0.000000 26 C 8.868939 3.039611 11.152167 1.406588 9.066616 27 C 7.936416 3.785970 9.804173 1.406209 7.702174 28 C 9.889270 4.425659 12.257752 2.431607 9.869698 29 C 9.059462 4.970882 11.040482 2.431449 8.628032 30 C 9.982955 5.237013 12.215374 2.813405 9.676559 31 C 11.200052 6.645678 13.488124 4.245679 10.739961 32 H 4.987353 4.229478 4.849476 5.704779 6.083192 33 H 3.211531 3.872678 6.152167 4.639161 3.882418 34 H 2.657685 4.647859 5.123992 6.047189 4.151559 35 H 6.444108 4.884758 5.766845 4.929721 6.572527 36 H 6.206065 5.795437 4.357343 6.425138 6.646281 37 H 7.052036 4.632483 5.965929 5.385462 7.644047 38 H 3.708981 5.719582 5.165680 5.633068 3.180314 39 H 4.731570 7.338953 3.378339 7.478501 4.354882 40 H 5.081556 8.537155 2.164755 10.008280 6.384885 41 H 5.827950 9.486183 2.145993 9.897105 5.629576 42 H 1.080824 6.995114 5.199189 8.199061 3.155421 43 H 7.676022 1.079824 9.863063 2.953293 8.538014 44 H 3.141000 8.543579 6.308613 8.499117 1.081058 45 H 9.047018 2.742928 11.397145 2.166785 9.472326 46 H 7.318676 4.048891 8.898930 2.148982 6.977337 47 H 10.750899 5.085911 13.248467 3.414307 10.791248 48 H 9.363676 5.911743 11.191081 3.414182 8.700730 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737478 4.919903 6.828991 6.155792 7.016899 34 H 7.088887 6.485705 8.300296 7.790056 8.618195 35 H 6.265262 4.727614 7.209800 5.916499 7.067704 36 H 7.719043 6.400122 8.782343 7.643950 8.757382 37 H 6.542008 5.591782 7.647016 6.848317 7.788458 38 H 6.968485 5.261084 7.813480 6.331177 7.543014 39 H 8.871375 7.075467 9.757765 8.151963 9.444723 40 H 11.180752 10.266052 12.418307 11.598637 12.618268 41 H 11.281338 9.550894 12.218195 10.634137 11.930890 42 H 9.191319 8.490150 10.293133 9.670335 10.518892 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628243 8.115844 10.317775 8.917053 9.997340 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977623 2.631074 1.779307 0.000000 35 H 8.313090 3.063898 4.267092 4.763529 0.000000 36 H 10.040746 2.504036 4.731509 4.558129 1.775899 37 H 9.103282 2.482566 4.865172 4.903079 1.774249 38 H 8.706560 4.050764 2.605249 3.473453 3.495098 39 H 10.594626 4.317732 4.553262 4.597395 3.562724 40 H 13.977862 4.505856 6.160832 4.659632 6.480029 41 H 13.078840 5.804856 6.626887 6.134028 5.586659 42 H 11.782963 4.949540 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438739 5.937393 44 H 10.961321 7.016725 4.777739 5.204023 7.174054 45 H 4.590679 6.867133 5.949266 7.117144 6.727730 46 H 4.607560 5.584863 4.428584 5.976717 3.873377 47 H 2.679847 8.980371 7.719609 9.141921 8.228037 48 H 2.681615 8.062942 6.639339 8.306959 6.133121 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170385 4.718244 2.451179 0.000000 40 H 4.986712 6.178159 6.089542 4.956700 0.000000 41 H 4.538084 6.305106 4.812208 2.502809 4.302947 42 H 6.468259 7.227325 4.536301 5.386982 4.711023 43 H 6.827230 5.587351 6.720143 8.402115 9.377407 44 H 7.336349 8.394759 3.707970 4.753271 7.210390 45 H 8.027500 6.749913 7.501778 9.376944 11.219752 46 H 5.571655 4.982014 4.346212 6.057607 9.511336 47 H 9.767175 8.559473 8.845161 10.815286 13.320748 48 H 7.890382 7.263319 6.407466 8.122906 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916971 4.170808 9.359749 0.000000 45 H 11.718436 9.246700 2.269493 10.116261 0.000000 46 H 8.533420 7.936999 4.799434 7.367470 4.300682 47 H 13.268799 11.107471 4.719934 11.245557 2.456075 48 H 10.577501 10.065081 6.354229 8.869331 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065241283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2274 2122. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000001176 -0.000000857 2 9 -0.000000024 -0.000001203 0.000000069 3 9 0.000000068 0.000000013 -0.000000084 4 8 -0.000000326 0.000000247 0.000000245 5 7 0.000000001 -0.000000599 0.000001298 6 7 -0.000000046 -0.000000003 -0.000000423 7 7 -0.000000497 0.000000100 0.000001554 8 7 -0.000000206 -0.000000507 0.000001807 9 7 -0.000000219 0.000001498 0.000000085 10 6 0.000000029 -0.000000115 0.000000195 11 6 0.000000139 -0.000000176 -0.000000645 12 6 0.000000028 -0.000000477 0.000000472 13 6 0.000000138 -0.000000028 -0.000000397 14 6 0.000000228 0.000000354 -0.000001079 15 6 0.000000201 -0.000000334 -0.000000773 16 6 -0.000000032 -0.000000549 -0.000000445 17 6 -0.000000039 0.000000480 0.000000251 18 6 0.000000148 -0.000000335 -0.000000467 19 6 0.000000003 -0.000000575 -0.000000212 20 6 -0.000000102 0.000000484 0.000000149 21 6 -0.000000106 -0.000001042 0.000001238 22 6 0.000000261 -0.000000790 -0.000000661 23 6 0.000000123 -0.000000010 -0.000000070 24 6 0.000000123 0.000000115 -0.000000384 25 6 -0.000000456 0.000000136 0.000001810 26 6 0.000000172 -0.000000082 -0.000000529 27 6 -0.000000055 0.000000745 -0.000000274 28 6 -0.000000042 0.000000244 -0.000000402 29 6 -0.000000022 0.000001060 -0.000000022 30 6 -0.000000020 0.000000864 -0.000000188 31 6 -0.000000175 0.000001206 -0.000000024 32 1 0.000000374 -0.000000597 -0.000000836 33 1 -0.000000035 -0.000000523 0.000000544 34 1 0.000000115 -0.000000982 0.000000279 35 1 0.000000096 0.000000764 -0.000000937 36 1 0.000000174 0.000000458 -0.000001090 37 1 0.000000276 0.000000221 -0.000001544 38 1 -0.000000257 0.000000492 0.000000662 39 1 -0.000000067 0.000000938 0.000000202 40 1 0.000000173 -0.000000989 -0.000000293 41 1 -0.000000137 0.000000927 0.000000177 42 1 -0.000000115 -0.000001342 0.000001324 43 1 0.000000278 -0.000001147 -0.000000806 44 1 -0.000000481 0.000000293 0.000002253 45 1 0.000000184 -0.000000563 -0.000000639 46 1 -0.000000079 0.000000893 -0.000000156 47 1 0.000000071 0.000000066 -0.000000430 48 1 -0.000000197 0.000001546 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000767 RMS 0.000000109 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -4.18D-11 DEPred=-1.68D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.35713873D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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3.13254 D84 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 -0.00000 -0.00000 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05832 -0.00000 0.00000 -0.00004 -0.00004 -3.05837 D90 0.08419 -0.00000 0.00000 -0.00004 -0.00004 0.08415 D91 0.08756 -0.00000 0.00000 -0.00004 -0.00004 0.08751 D92 -3.05312 -0.00000 0.00000 -0.00004 -0.00004 -3.05316 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.684661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798328 2.573594 2 9 0 -3.572337 -1.095914 1.759669 3 9 0 -7.055161 -1.116400 -1.391841 4 8 0 -0.881665 0.251763 -1.296560 5 7 0 -2.100861 2.061813 0.695104 6 7 0 1.546229 -1.029834 0.246297 7 7 0 -1.783318 2.763935 -0.428282 8 7 0 -3.431117 3.812779 0.715485 9 7 0 8.647338 1.037878 -1.643449 10 6 0 -1.568007 -0.225723 -0.156625 11 6 0 -0.895568 -1.586826 0.253543 12 6 0 -1.421191 0.808179 0.996144 13 6 0 -3.056807 -0.467988 -0.479436 14 6 0 -0.814546 -2.554461 -0.941471 15 6 0 0.474557 -1.415539 0.869727 16 6 0 -3.985495 -0.887744 0.477578 17 6 0 -3.549150 -0.280408 -1.777046 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327565 -1.112581 0.206098 20 6 0 -4.888645 -0.493076 -2.102014 21 6 0 -3.084925 2.704285 1.356083 22 6 0 2.416300 -1.385630 2.367686 23 6 0 -5.756779 -0.905722 -1.099526 24 6 0 3.951662 -0.572754 0.506307 25 6 0 -2.611846 3.799156 -0.368140 26 6 0 5.139246 -0.613988 1.258923 27 6 0 4.010811 -0.107308 -0.819320 28 6 0 6.345896 -0.201138 0.711876 29 6 0 5.213348 0.307413 -1.376616 30 6 0 6.392702 0.264632 -0.614120 31 6 0 7.636223 0.691125 -1.182601 32 1 0 -1.540982 -2.026104 1.019279 33 1 0 -0.359506 1.019329 1.139407 34 1 0 -1.841211 0.425653 1.925558 35 1 0 -0.158880 -2.148438 -1.712442 36 1 0 -1.805015 -2.721180 -1.371820 37 1 0 -0.415314 -3.518361 -0.614483 38 1 0 -1.052803 1.212435 -1.364465 39 1 0 -2.850136 0.033520 -2.542587 40 1 0 -6.007884 -1.435810 0.984249 41 1 0 -5.258273 -0.344622 -3.109984 42 1 0 -3.504668 2.338146 2.282333 43 1 0 3.104594 -1.445428 3.197563 44 1 0 -2.617156 4.566075 -1.130041 45 1 0 5.127240 -0.977065 2.280991 46 1 0 3.098144 -0.075207 -1.402117 47 1 0 7.255156 -0.238573 1.301755 48 1 0 5.246841 0.665951 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457593 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674962 4.289112 6.324001 0.000000 5 N 5.155358 3.642771 6.245115 2.954563 0.000000 6 N 2.575860 5.338013 8.756420 3.149218 4.802184 7 N 6.021775 4.783947 6.616477 2.806758 1.362279 8 N 7.242201 5.020511 6.470805 4.819633 2.199063 9 N 9.388164 12.862921 15.851583 9.567665 11.047219 10 C 3.913737 2.906330 5.694552 1.413687 2.498438 11 C 2.854354 3.110386 6.392900 2.404875 3.867851 12 C 3.743290 2.972536 6.414678 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948435 14 C 3.922588 4.126612 6.419979 2.829397 5.063888 15 C 1.768499 4.155901 7.867708 3.051563 4.330732 16 C 5.261375 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762163 3.700684 18 C 2.554217 6.269541 10.021439 4.438878 5.672144 19 C 6.561755 2.344075 2.353298 4.887274 4.552749 20 C 7.443160 4.124157 2.363614 4.154446 4.703516 21 C 6.040746 3.852527 6.157231 4.231517 1.348350 22 C 1.725421 6.026391 10.193875 5.194645 5.923439 23 C 7.528241 3.603186 1.347453 5.014511 5.039116 24 C 4.000363 7.645598 11.182516 5.224099 6.603758 25 C 7.163259 5.423267 6.704752 4.054564 2.099989 26 C 4.729097 8.739261 12.489297 6.597833 7.739312 27 C 4.998042 8.070481 11.126625 4.928794 6.659662 28 C 6.106560 10.013483 13.596016 7.515090 8.744651 29 C 6.318789 9.433657 12.350862 6.095793 7.801769 30 C 6.798241 10.333827 13.540943 7.306320 8.779780 31 C 8.226543 11.725284 14.803637 8.529973 10.010762 32 H 2.780858 2.353685 6.086644 3.314587 4.138794 33 H 3.351899 3.896314 7.469963 2.606865 2.077617 34 H 3.478421 2.310733 6.369328 3.366453 2.063602 35 H 4.396069 4.981471 6.980442 2.540933 5.224345 36 H 4.792159 3.946029 5.489968 3.113941 5.218881 37 H 3.806424 4.633751 7.103610 3.859605 5.974481 38 H 5.276014 4.629983 6.438363 0.978157 2.462051 39 H 6.520609 4.506284 4.508743 2.339891 3.893331 40 H 6.955282 2.578506 2.616222 5.859019 5.251837 41 H 8.399982 5.207719 2.603164 4.774816 5.498988 42 H 5.943789 3.474266 6.167613 4.903224 2.136897 43 H 2.457794 6.838940 11.153094 6.242424 6.757204 44 H 8.098454 6.428135 7.214912 4.653273 3.141504 45 H 4.459626 8.715994 12.724779 7.100411 7.999704 46 H 4.926664 7.452118 10.206556 3.994613 5.999570 47 H 6.805867 10.871032 14.588051 8.555673 9.653748 48 H 7.141063 9.908696 12.471237 6.240754 8.094124 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642109 12.615614 0.000000 10 C 3.241514 3.009686 4.532245 10.400029 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570174 2.446447 3.625768 10.411315 1.555438 13 C 4.693645 3.474150 4.460147 11.857891 1.542539 14 C 3.050989 5.430213 7.080515 10.145192 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538380 4.359463 4.739076 12.953580 2.585485 17 C 5.533393 3.768998 4.793831 12.268253 2.560016 18 C 1.384441 6.012508 7.770594 6.883894 4.468700 19 C 6.874410 5.290700 5.302373 14.259846 3.879737 20 C 6.870973 4.801307 5.348184 13.630001 3.857803 21 C 6.051683 2.209456 1.326262 12.223752 3.629638 22 C 2.320325 6.532466 7.996593 7.796694 4.857184 23 C 7.427016 5.450260 5.564819 14.544827 4.347098 24 C 2.462242 6.700518 8.589650 5.409710 5.570158 25 C 6.402052 1.327313 1.358541 11.662774 4.163411 26 C 3.756077 7.885361 9.661403 4.843462 6.865987 27 C 2.839147 6.478339 8.550146 4.846444 5.619288 28 C 4.892883 8.727871 10.568894 3.518430 7.961455 29 C 4.227274 7.475772 9.559878 3.520946 6.910817 30 C 5.089623 8.551512 10.529227 2.596307 7.988908 31 C 6.487794 9.674362 11.654761 1.164033 9.306508 32 H 3.334805 5.009853 6.144709 10.967222 2.150547 33 H 2.937438 2.743818 4.173471 9.426976 2.165717 34 H 4.051309 3.318354 3.932518 11.096048 2.198730 35 H 2.827602 5.330973 7.220698 9.365193 2.846584 36 H 4.087761 5.565718 7.049374 11.111075 2.785710 37 H 3.283498 6.432212 8.038003 10.195575 3.518495 38 H 3.791741 1.953777 4.091987 9.705722 1.947463 39 H 5.313814 3.614354 5.023482 11.576229 2.721006 40 H 7.600921 6.122095 5.853173 15.093026 4.741140 41 H 7.618096 5.378658 5.937735 14.050909 4.728057 42 H 6.403147 3.239100 2.152896 12.836421 4.033930 43 H 3.363211 7.399809 8.747855 7.766867 5.879750 44 H 7.109310 2.106054 2.153127 11.815269 5.000958 45 H 4.119030 8.312103 9.931712 5.643785 7.164693 46 H 2.457035 5.730424 7.888722 5.664870 4.831861 47 H 5.859346 9.679984 11.443496 3.498818 8.942889 48 H 4.855040 7.596781 9.742368 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175934 3.117807 1.398046 3.853124 4.508261 17 C 3.587690 3.661122 1.400493 3.653432 4.948146 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457551 4.424167 2.458007 4.874759 5.847804 20 C 4.763360 4.828570 2.447246 4.711099 6.200493 21 C 4.941914 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091764 5.111420 2.804633 5.212388 6.554954 24 C 4.958616 5.569063 7.078228 5.360966 3.596195 25 C 5.686906 3.496409 4.291724 6.627778 6.184759 26 C 6.194852 6.717957 8.379649 6.637380 4.749030 27 C 5.235701 5.800058 7.084973 5.411797 4.131518 28 C 7.387083 7.837548 9.481627 7.716450 5.997691 29 C 6.600335 7.063842 8.354738 6.686941 5.520033 30 C 7.569652 7.996582 9.478824 7.745894 6.328445 31 C 8.946677 9.316511 10.778630 9.055797 7.742063 32 H 1.093560 2.836908 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782076 1.089290 2.839061 4.260865 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798052 3.772359 39 H 3.776797 3.894175 2.133264 3.661263 4.979683 40 H 5.166479 5.106210 3.433352 5.650711 6.483484 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514319 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094936 7.347585 7.024064 45 H 6.384088 6.907958 8.652038 6.940984 4.881740 46 H 4.579950 5.191957 6.236108 4.654894 3.720346 47 H 8.327716 8.744603 10.467181 8.689965 6.895536 48 H 7.060014 7.484283 8.597891 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867352 0.000000 19 C 1.387590 2.790724 8.033406 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805978 4.352056 6.840909 4.573879 5.043308 22 C 6.693532 7.347579 1.374771 8.044530 8.610289 23 C 2.371714 2.392421 8.690969 1.389845 1.388854 24 C 7.943456 7.846103 1.474391 9.299763 9.217413 25 C 4.956731 4.416605 7.272368 5.641812 5.158817 26 C 9.162224 9.209594 2.517896 10.531438 10.576820 27 C 8.138300 7.622349 2.489576 9.448139 8.999691 28 C 10.356831 10.203575 3.790191 11.719908 11.585254 29 C 9.459659 8.791317 3.771811 10.753243 10.159589 30 C 10.498893 10.024465 4.287608 11.829377 11.404242 31 C 11.845393 11.243211 5.719867 13.162129 12.614276 32 H 2.750445 3.860004 4.323019 3.979196 4.826954 33 H 4.150029 4.513186 3.632494 5.486139 5.771246 34 H 2.901657 4.138219 4.797319 4.180595 5.133444 35 H 4.585687 3.871387 4.122720 5.609733 5.026198 36 H 3.396507 3.027142 5.370723 4.181600 3.873810 37 H 4.567159 4.653690 4.315413 5.530945 5.601410 38 H 4.050254 2.937780 4.959913 5.113313 4.262209 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677660 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727559 4.830876 7.113644 4.420546 5.399417 43 H 7.614374 8.389059 2.218597 8.953265 9.637653 44 H 5.848157 4.977512 7.979131 6.432630 5.630223 45 H 9.289899 9.603788 2.749820 10.659574 10.943625 46 H 7.373697 6.661021 2.676362 8.640317 8.028279 47 H 11.289505 11.234491 4.665268 12.660539 12.614370 48 H 9.794315 8.868637 4.638838 11.035005 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808628 2.546142 9.845983 0.000000 25 C 2.096542 7.723277 5.706260 7.934601 0.000000 26 C 8.868899 3.039610 11.152164 1.406588 9.066565 27 C 7.936429 3.785972 9.804172 1.406209 7.702182 28 C 9.889230 4.425659 12.257746 2.431607 9.869647 29 C 9.059469 4.970883 11.040478 2.431449 8.628033 30 C 9.982937 5.237014 12.215369 2.813405 9.676531 31 C 11.200033 6.645679 13.488117 4.245679 10.739931 32 H 4.987362 4.229478 4.849488 5.704778 6.083201 33 H 3.211531 3.872673 6.152170 4.639150 3.882418 34 H 2.657685 4.647862 5.123999 6.047186 4.151560 35 H 6.444107 4.884759 5.766843 4.929724 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646288 37 H 7.052041 4.632484 5.965937 5.385466 7.644050 38 H 3.708978 5.719578 5.165672 5.633059 3.180315 39 H 4.731568 7.338945 3.378339 7.478487 4.354885 40 H 5.081567 8.537170 2.164755 10.008288 6.384896 41 H 5.827952 9.486181 2.145993 9.897095 5.629581 42 H 1.080824 6.995116 5.199197 8.199052 3.155421 43 H 7.676022 1.079824 9.863071 2.953294 8.538008 44 H 3.141001 8.543569 6.308623 8.499092 1.081058 45 H 9.046959 2.742926 11.397142 2.166785 9.472257 46 H 7.318715 4.048893 8.898931 2.148982 6.977377 47 H 10.750845 5.085910 13.248460 3.414307 10.791179 48 H 9.363701 5.911746 11.191077 3.414182 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737446 4.919918 6.828963 6.155803 7.016890 34 H 7.088867 6.485719 8.300277 7.790066 8.618191 35 H 6.265277 4.727600 7.209813 5.916487 7.067705 36 H 7.719057 6.400111 8.782354 7.643940 8.757383 37 H 6.542031 5.591764 7.647035 6.848301 7.788461 38 H 6.968462 5.261092 7.813458 6.331182 7.543003 39 H 8.871357 7.075455 9.757745 8.151949 9.444705 40 H 11.180758 10.266061 12.418312 11.598645 12.618273 41 H 11.281326 9.550883 12.218180 10.634122 11.930874 42 H 9.191284 8.490166 10.293100 9.670346 10.518880 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628187 8.115849 10.317716 8.917051 9.997306 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977618 2.631082 1.779306 0.000000 35 H 8.313091 3.063898 4.267089 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558133 1.775899 37 H 9.103283 2.482567 4.865170 4.903085 1.774250 38 H 8.706549 4.050764 2.605250 3.473451 3.495090 39 H 10.594608 4.317733 4.553256 4.597392 3.562715 40 H 13.977866 4.505872 6.160840 4.659643 6.480033 41 H 13.078822 5.804864 6.626885 6.134029 5.586652 42 H 11.782949 4.949550 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438743 5.937393 44 H 10.961285 7.016734 4.777739 5.204025 7.174051 45 H 4.590678 6.867138 5.949218 7.117110 6.727756 46 H 4.607560 5.584859 4.428623 5.976747 3.873344 47 H 2.679847 8.980373 7.719570 9.141894 8.228056 48 H 2.681615 8.062938 6.639363 8.306979 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718241 2.451166 0.000000 40 H 4.986717 6.178172 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812197 2.502809 4.302947 42 H 6.468264 7.227332 4.536298 5.386981 4.711035 43 H 6.827230 5.587351 6.720141 8.402107 9.377425 44 H 7.336357 8.394762 3.707972 4.753275 7.210401 45 H 8.027524 6.749953 7.501747 9.376925 11.219758 46 H 5.571630 4.981974 4.346240 6.057601 9.511347 47 H 9.767192 8.559503 8.845131 10.815264 13.320751 48 H 7.890363 7.263291 6.407482 8.122895 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916977 4.170808 9.359741 0.000000 45 H 11.718425 9.246646 2.269486 10.116186 0.000000 46 H 8.533411 7.937038 4.799438 7.367509 4.300682 47 H 13.268783 11.107422 4.719932 11.245480 2.456074 48 H 10.577486 10.065107 6.354233 8.869351 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059210506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2471 749. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3187. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001015 -0.000000750 2 9 0.000000405 -0.000001029 -0.000000606 3 9 -0.000000025 -0.000000022 -0.000000117 4 8 0.000000153 0.000000779 0.000000145 5 7 -0.000000331 -0.000000383 0.000000845 6 7 0.000000267 0.000000058 -0.000000589 7 7 -0.000000034 -0.000000049 0.000001180 8 7 -0.000000428 -0.000000766 0.000002084 9 7 -0.000000148 0.000001527 0.000000053 10 6 -0.000000023 -0.000000033 -0.000000164 11 6 0.000000141 -0.000000209 -0.000000616 12 6 -0.000000088 -0.000000690 0.000000487 13 6 -0.000000121 -0.000000092 0.000000387 14 6 0.000000111 0.000000335 -0.000001065 15 6 0.000000133 -0.000000375 -0.000000457 16 6 0.000000216 -0.000000602 0.000000141 17 6 -0.000000123 0.000000487 -0.000000071 18 6 0.000000111 -0.000000157 -0.000000598 19 6 0.000000191 -0.000000569 -0.000000173 20 6 -0.000000049 0.000000534 -0.000000003 21 6 -0.000000262 -0.000000730 0.000001617 22 6 0.000000221 -0.000000932 -0.000000763 23 6 -0.000000076 -0.000000027 -0.000000076 24 6 0.000000020 0.000000126 -0.000000439 25 6 -0.000000269 -0.000000304 0.000002004 26 6 0.000000054 -0.000000143 -0.000000466 27 6 -0.000000029 0.000000705 -0.000000153 28 6 0.000000126 0.000000240 -0.000000347 29 6 -0.000000177 0.000001112 -0.000000146 30 6 -0.000000102 0.000000828 -0.000000139 31 6 -0.000000099 0.000001217 -0.000000043 32 1 0.000000064 -0.000000606 -0.000000741 33 1 -0.000000041 -0.000000578 0.000000498 34 1 -0.000000021 -0.000001100 0.000000390 35 1 0.000000098 0.000000753 -0.000000902 36 1 0.000000152 0.000000452 -0.000001101 37 1 0.000000272 0.000000253 -0.000001504 38 1 -0.000000107 0.000000560 0.000000624 39 1 -0.000000220 0.000000841 0.000000205 40 1 0.000000171 -0.000000980 -0.000000304 41 1 -0.000000134 0.000000938 0.000000138 42 1 -0.000000089 -0.000001349 0.000001234 43 1 0.000000279 -0.000001197 -0.000000746 44 1 -0.000000467 0.000000250 0.000002227 45 1 0.000000207 -0.000000586 -0.000000690 46 1 -0.000000071 0.000000924 -0.000000144 47 1 0.000000086 0.000000046 -0.000000443 48 1 -0.000000186 0.000001556 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000822 RMS 0.000000117 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 3.64D-11 DEPred=-1.68D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.58462303D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.933997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798304 2.573599 2 9 0 -3.572318 -1.095905 1.759669 3 9 0 -7.055159 -1.116421 -1.391823 4 8 0 -0.881662 0.251772 -1.296567 5 7 0 -2.100870 2.061817 0.695093 6 7 0 1.546232 -1.029829 0.246298 7 7 0 -1.783333 2.763936 -0.428295 8 7 0 -3.431139 3.812773 0.715471 9 7 0 8.647349 1.037863 -1.643440 10 6 0 -1.568005 -0.225715 -0.156632 11 6 0 -0.895566 -1.586816 0.253542 12 6 0 -1.421193 0.808189 0.996136 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814542 -2.554456 -0.941467 15 6 0 0.474558 -1.415526 0.869729 16 6 0 -3.985486 -0.887741 0.477581 17 6 0 -3.549154 -0.280413 -1.777049 18 6 0 2.658457 -1.001094 1.070194 19 6 0 -5.327556 -1.112587 0.206108 20 6 0 -4.888650 -0.493089 -2.102008 21 6 0 -3.084938 2.704285 1.356072 22 6 0 2.416298 -1.385616 2.367690 23 6 0 -5.756777 -0.905735 -1.099515 24 6 0 3.951666 -0.572755 0.506309 25 6 0 -2.611869 3.799152 -0.368156 26 6 0 5.139258 -0.614041 1.258911 27 6 0 4.010809 -0.107264 -0.819302 28 6 0 6.345909 -0.201194 0.711865 29 6 0 5.213348 0.307454 -1.376596 30 6 0 6.392710 0.264623 -0.614114 31 6 0 7.636232 0.691113 -1.182594 32 1 0 -1.540982 -2.026090 1.019278 33 1 0 -0.359509 1.019344 1.139398 34 1 0 -1.841211 0.425661 1.925550 35 1 0 -0.158874 -2.148438 -1.712439 36 1 0 -1.805011 -2.721177 -1.371818 37 1 0 -0.415312 -3.518355 -0.614473 38 1 0 -1.052803 1.212443 -1.364474 39 1 0 -2.850145 0.033513 -2.542594 40 1 0 -6.007869 -1.435815 0.984264 41 1 0 -5.258283 -0.344642 -3.109978 42 1 0 -3.504676 2.338146 2.282324 43 1 0 3.104590 -1.445408 3.197569 44 1 0 -2.617185 4.566068 -1.130061 45 1 0 5.127256 -0.977160 2.280964 46 1 0 3.098137 -0.075125 -1.402088 47 1 0 7.255176 -0.238670 1.301732 48 1 0 5.246837 0.666029 -2.399648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457570 0.000000 3 F 8.784486 4.697074 0.000000 4 O 4.674962 4.289107 6.324009 0.000000 5 N 5.155353 3.642759 6.245110 2.954563 0.000000 6 N 2.575861 5.337997 8.756419 3.149222 4.802192 7 N 6.021772 4.783935 6.616472 2.806756 1.362279 8 N 7.242194 5.020499 6.470794 4.819633 2.199063 9 N 9.388163 12.862908 15.851594 9.567670 11.047237 10 C 3.913736 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110372 6.392893 2.404877 3.867848 12 C 3.743284 2.972524 6.414674 2.420161 1.457454 13 C 5.060675 2.381941 4.152078 2.432487 2.948430 14 C 3.922590 4.126601 6.419974 2.829402 5.063887 15 C 1.768499 4.155882 7.867701 3.051565 4.330732 16 C 5.261360 1.363008 3.601370 3.752307 3.506990 17 C 6.304469 3.629592 3.624829 2.762172 3.700683 18 C 2.554217 6.269523 10.021435 4.438882 5.672153 19 C 6.561738 2.344076 2.353298 4.887277 4.552741 20 C 7.443154 4.124157 2.363614 4.154456 4.703513 21 C 6.040738 3.852516 6.157222 4.231518 1.348350 22 C 1.725421 6.026371 10.193866 5.194647 5.923444 23 C 7.528229 3.603187 1.347453 5.014518 5.039110 24 C 4.000363 7.645582 11.182516 5.224104 6.603772 25 C 7.163255 5.423254 6.704743 4.054562 2.099988 26 C 4.729097 8.739251 12.489299 6.597846 7.739352 27 C 4.998041 8.070460 11.126627 4.928789 6.659649 28 C 6.106560 10.013473 13.596021 7.515102 8.744689 29 C 6.318788 9.433638 12.350868 6.095790 7.801761 30 C 6.798241 10.333812 13.540949 7.306326 8.779797 31 C 8.226542 11.725270 14.803646 8.529978 10.010779 32 H 2.780859 2.353667 6.086629 3.314588 4.138786 33 H 3.351898 3.896300 7.469960 2.606863 2.077618 34 H 3.478411 2.310718 6.369321 3.366453 2.063602 35 H 4.396070 4.981462 6.980444 2.540941 5.224348 36 H 4.792160 3.946023 5.489964 3.113946 5.218878 37 H 3.806426 4.633736 7.103600 3.859610 5.974479 38 H 5.276014 4.629979 6.438373 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339903 3.893334 40 H 6.955261 2.578508 2.616222 5.859022 5.251827 41 H 8.399978 5.207719 2.603165 4.774827 5.498988 42 H 5.943777 3.474256 6.167603 4.903225 2.136897 43 H 2.457794 6.838919 11.153083 6.242426 6.757206 44 H 8.098452 6.428122 7.214902 4.653269 3.141503 45 H 4.459626 8.715988 12.724779 7.100430 7.999761 46 H 4.926663 7.452092 10.206558 3.994596 5.999530 47 H 6.805867 10.871026 14.588056 8.555690 9.653800 48 H 7.141062 9.908674 12.471245 6.240745 8.094099 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642135 12.615643 0.000000 10 C 3.241516 3.009681 4.532242 10.400033 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411323 1.555437 13 C 4.693646 3.474142 4.460138 11.857896 1.542538 14 C 3.050988 5.430212 7.080511 10.145192 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577039 16 C 5.538373 4.359454 4.739064 12.953579 2.585482 17 C 5.533399 3.768995 4.793825 12.268267 2.560018 18 C 1.384441 6.012522 7.770606 6.883894 4.468702 19 C 6.874404 5.290691 5.302360 14.259847 3.879735 20 C 6.870977 4.801304 5.348176 13.630017 3.857805 21 C 6.051689 2.209457 1.326262 12.223771 3.629636 22 C 2.320325 6.532475 7.996599 7.796693 4.857185 23 C 7.427015 5.450254 5.564808 14.544837 4.347098 24 C 2.462242 6.700538 8.589669 5.409710 5.570161 25 C 6.402063 1.327313 1.358541 11.662806 4.163405 26 C 3.756075 7.885408 9.661455 4.843463 6.865999 27 C 2.839149 6.478330 8.550135 4.846444 5.619282 28 C 4.892882 8.727918 10.568946 3.518430 7.961466 29 C 4.227275 7.475770 9.559872 3.520946 6.910813 30 C 5.089623 8.551537 10.529253 2.596307 7.988912 31 C 6.487794 9.674388 11.654789 1.164033 9.306512 32 H 3.334805 5.009846 6.144698 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426984 2.165716 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827600 5.330977 7.220700 9.365193 2.846586 36 H 4.087760 5.565714 7.049367 11.111075 2.785710 37 H 3.283496 6.432211 8.037998 10.195574 3.518495 38 H 3.791748 1.953775 4.091989 9.705732 1.947464 39 H 5.313826 3.614355 5.023480 11.576250 2.721010 40 H 7.600912 6.122086 5.853159 15.093023 4.741137 41 H 7.618102 5.378657 5.937728 14.050930 4.728059 42 H 6.403150 3.239101 2.152896 12.836435 4.033929 43 H 3.363211 7.399816 8.747859 7.766865 5.879751 44 H 7.109322 2.106054 2.153127 11.815309 5.000952 45 H 4.119026 8.312168 9.931785 5.643786 7.164710 46 H 2.457039 5.730383 7.888678 5.664870 4.831844 47 H 5.859345 9.680046 11.443567 3.498817 8.942904 48 H 4.855042 7.596758 9.742342 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497874 0.000000 16 C 3.175925 3.117800 1.398045 3.853118 4.508251 17 C 3.587689 3.661124 1.400493 3.653433 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424161 2.458007 4.874753 5.847794 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091758 5.111416 2.804633 5.212384 6.554948 24 C 4.958616 5.569071 7.078230 5.360963 3.596194 25 C 5.686902 3.496407 4.291714 6.627775 6.184760 26 C 6.194850 6.717984 8.379657 6.637365 4.749028 27 C 5.235703 5.800044 7.084970 5.411810 4.131519 28 C 7.387082 7.837573 9.481636 7.716438 5.997690 29 C 6.600337 7.063833 8.354737 6.686952 5.520034 30 C 7.569652 7.996590 9.478828 7.745893 6.328445 31 C 8.946677 9.316519 10.778635 9.055796 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423142 2.761006 3.798057 3.772362 39 H 3.776801 3.894180 2.133264 3.661266 4.979690 40 H 5.166469 5.106201 3.433351 5.650703 6.483471 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649759 43 H 4.968757 5.514319 7.241446 5.806996 3.512379 44 H 6.537301 4.480264 5.094925 7.347581 7.024066 45 H 6.384083 6.907998 8.652049 6.940958 4.881736 46 H 4.579955 5.191923 6.236099 4.654923 3.720348 47 H 8.327713 8.744637 10.467192 8.689946 6.895535 48 H 7.060017 7.484262 8.597887 7.016989 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867358 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805968 4.352054 6.840917 4.573868 5.043303 22 C 6.693521 7.347581 1.374771 8.044518 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846112 1.474391 9.299758 9.217421 25 C 4.956719 4.416598 7.272382 5.641801 5.158809 26 C 9.162223 9.209607 2.517896 10.531436 10.576830 27 C 8.138291 7.622355 2.489575 9.448133 8.999698 28 C 10.356832 10.203590 3.790191 11.719907 11.585267 29 C 9.459652 8.791325 3.771811 10.753239 10.159599 30 C 10.498890 10.024477 4.287608 11.829375 11.404255 31 C 11.845391 11.243225 5.719866 13.162129 12.614290 32 H 2.750431 3.859998 4.323019 3.979180 4.826945 33 H 4.150022 4.513188 3.632503 5.486132 5.771246 34 H 2.901647 4.138218 4.797319 4.180585 5.133441 35 H 4.585684 3.871394 4.122717 5.609731 5.026203 36 H 3.396503 3.027139 5.370722 4.181596 3.873807 37 H 4.567150 4.653688 4.315410 5.530933 5.601406 38 H 4.050256 2.937790 4.959920 5.113317 4.262220 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113648 4.420534 5.399412 43 H 7.614362 8.389061 2.218597 8.953251 9.637651 44 H 5.848144 4.977503 7.979148 6.432618 5.630213 45 H 9.289901 9.603802 2.749820 10.659572 10.943635 46 H 7.373683 6.661022 2.676362 8.640308 8.028284 47 H 11.289508 11.234508 4.665268 12.660540 12.614384 48 H 9.794306 8.868643 4.638838 11.035000 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118679 8.891060 0.000000 24 C 7.808641 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706250 7.934623 0.000000 26 C 8.868941 3.039611 11.152167 1.406588 9.066619 27 C 7.936415 3.785970 9.804173 1.406209 7.702174 28 C 9.889272 4.425659 12.257752 2.431607 9.869701 29 C 9.059461 4.970881 11.040482 2.431449 8.628031 30 C 9.982955 5.237013 12.215375 2.813405 9.676561 31 C 11.200052 6.645678 13.488125 4.245679 10.739962 32 H 4.987352 4.229478 4.849475 5.704779 6.083191 33 H 3.211532 3.872679 6.152167 4.639161 3.882419 34 H 2.657685 4.647859 5.123992 6.047189 4.151559 35 H 6.444109 4.884758 5.766845 4.929722 6.572527 36 H 6.206065 5.795437 4.357343 6.425138 6.646280 37 H 7.052036 4.632482 5.965929 5.385462 7.644047 38 H 3.708981 5.719583 5.165681 5.633069 3.180314 39 H 4.731570 7.338954 3.378339 7.478503 4.354882 40 H 5.081555 8.537153 2.164755 10.008279 6.384883 41 H 5.827949 9.486183 2.145993 9.897106 5.629576 42 H 1.080824 6.995114 5.199188 8.199061 3.155421 43 H 7.676023 1.079824 9.863063 2.953293 8.538015 44 H 3.141000 8.543580 6.308612 8.499118 1.081058 45 H 9.047021 2.742928 11.397145 2.166785 9.472331 46 H 7.318673 4.048891 8.898930 2.148982 6.977335 47 H 10.750902 5.085911 13.248467 3.414307 10.791252 48 H 9.363674 5.911743 11.191081 3.414182 8.700728 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737480 4.919902 6.828993 6.155791 7.016899 34 H 7.088888 6.485704 8.300296 7.790054 8.618194 35 H 6.265261 4.727615 7.209800 5.916500 7.067704 36 H 7.719043 6.400123 8.782343 7.643951 8.757382 37 H 6.542007 5.591784 7.647015 6.848319 7.788459 38 H 6.968487 5.261084 7.813481 6.331177 7.543014 39 H 8.871377 7.075468 9.757767 8.151964 9.444724 40 H 11.180751 10.266052 12.418307 11.598637 12.618267 41 H 11.281339 9.550896 12.218197 10.634138 11.930891 42 H 9.191321 8.490149 10.293135 9.670333 10.518892 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628246 8.115843 10.317778 8.917052 9.997342 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977622 2.631074 1.779307 0.000000 35 H 8.313090 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558129 1.775899 37 H 9.103282 2.482566 4.865172 4.903078 1.774249 38 H 8.706560 4.050764 2.605248 3.473453 3.495098 39 H 10.594628 4.317732 4.553262 4.597395 3.562725 40 H 13.977861 4.505855 6.160831 4.659631 6.480029 41 H 13.078842 5.804856 6.626887 6.134028 5.586659 42 H 11.782962 4.949539 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438739 5.937392 44 H 10.961323 7.016724 4.777739 5.204023 7.174054 45 H 4.590679 6.867133 5.949269 7.117145 6.727729 46 H 4.607560 5.584864 4.428581 5.976714 3.873379 47 H 2.679847 8.980370 7.719611 9.141922 8.228036 48 H 2.681615 8.062943 6.639337 8.306957 6.133122 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170384 4.718244 2.451180 0.000000 40 H 4.986712 6.178158 6.089542 4.956700 0.000000 41 H 4.538084 6.305106 4.812209 2.502809 4.302947 42 H 6.468258 7.227325 4.536301 5.386983 4.711022 43 H 6.827230 5.587351 6.720144 8.402116 9.377405 44 H 7.336348 8.394759 3.707970 4.753270 7.210388 45 H 8.027499 6.749911 7.501780 9.376946 11.219751 46 H 5.571657 4.982017 4.346210 6.057608 9.511335 47 H 9.767174 8.559472 8.845162 10.815288 13.320748 48 H 7.890383 7.263322 6.407465 8.122907 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916970 4.170808 9.359751 0.000000 45 H 11.718437 9.246703 2.269493 10.116266 0.000000 46 H 8.533421 7.936996 4.799433 7.367468 4.300682 47 H 13.268801 11.107473 4.719934 11.245561 2.456075 48 H 10.577502 10.065078 6.354229 8.869329 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065638613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000001194 -0.000000863 2 9 -0.000000064 -0.000001213 0.000000092 3 9 0.000000071 0.000000015 -0.000000083 4 8 -0.000000366 0.000000200 0.000000259 5 7 0.000000033 -0.000000649 0.000001344 6 7 -0.000000060 -0.000000001 -0.000000412 7 7 -0.000000536 0.000000126 0.000001592 8 7 -0.000000175 -0.000000498 0.000001780 9 7 -0.000000221 0.000001498 0.000000085 10 6 0.000000043 -0.000000112 0.000000216 11 6 0.000000139 -0.000000181 -0.000000646 12 6 0.000000037 -0.000000462 0.000000479 13 6 0.000000153 -0.000000026 -0.000000436 14 6 0.000000240 0.000000361 -0.000001075 15 6 0.000000187 -0.000000333 -0.000000794 16 6 -0.000000040 -0.000000548 -0.000000465 17 6 -0.000000025 0.000000480 0.000000269 18 6 0.000000163 -0.000000354 -0.000000480 19 6 0.000000009 -0.000000575 -0.000000201 20 6 -0.000000096 0.000000485 0.000000147 21 6 -0.000000103 -0.000001049 0.000001213 22 6 0.000000250 -0.000000770 -0.000000661 23 6 0.000000112 -0.000000014 -0.000000069 24 6 0.000000118 0.000000114 -0.000000395 25 6 -0.000000485 0.000000191 0.000001781 26 6 0.000000165 -0.000000081 -0.000000534 27 6 -0.000000055 0.000000747 -0.000000269 28 6 -0.000000038 0.000000242 -0.000000392 29 6 -0.000000041 0.000001057 -0.000000024 30 6 -0.000000021 0.000000863 -0.000000188 31 6 -0.000000158 0.000001213 -0.000000031 32 1 0.000000396 -0.000000594 -0.000000847 33 1 -0.000000038 -0.000000520 0.000000547 34 1 0.000000129 -0.000000972 0.000000263 35 1 0.000000097 0.000000764 -0.000000941 36 1 0.000000177 0.000000460 -0.000001088 37 1 0.000000278 0.000000220 -0.000001548 38 1 -0.000000275 0.000000478 0.000000671 39 1 -0.000000053 0.000000947 0.000000201 40 1 0.000000171 -0.000000989 -0.000000294 41 1 -0.000000139 0.000000927 0.000000176 42 1 -0.000000111 -0.000001347 0.000001326 43 1 0.000000287 -0.000001142 -0.000000796 44 1 -0.000000480 0.000000297 0.000002254 45 1 0.000000184 -0.000000564 -0.000000630 46 1 -0.000000074 0.000000891 -0.000000155 47 1 0.000000074 0.000000068 -0.000000430 48 1 -0.000000195 0.000001545 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002254 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000889 RMS 0.000000126 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -5.50D-11 DEPred=-1.93D-11 R= 2.85D+00 Trust test= 2.85D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.83481852D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.151728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798330 2.573594 2 9 0 -3.572339 -1.095914 1.759669 3 9 0 -7.055161 -1.116399 -1.391842 4 8 0 -0.881666 0.251761 -1.296560 5 7 0 -2.100860 2.061812 0.695104 6 7 0 1.546229 -1.029835 0.246297 7 7 0 -1.783316 2.763934 -0.428282 8 7 0 -3.431115 3.812779 0.715485 9 7 0 8.647337 1.037881 -1.643449 10 6 0 -1.568007 -0.225724 -0.156625 11 6 0 -0.895569 -1.586827 0.253543 12 6 0 -1.421190 0.808179 0.996144 13 6 0 -3.056808 -0.467989 -0.479436 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415540 0.869728 16 6 0 -3.985496 -0.887744 0.477579 17 6 0 -3.549149 -0.280408 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327566 -1.112581 0.206098 20 6 0 -4.888645 -0.493076 -2.102014 21 6 0 -3.084924 2.704285 1.356082 22 6 0 2.416300 -1.385632 2.367686 23 6 0 -5.756779 -0.905721 -1.099526 24 6 0 3.951661 -0.572754 0.506307 25 6 0 -2.611844 3.799156 -0.368140 26 6 0 5.139246 -0.613987 1.258923 27 6 0 4.010810 -0.107308 -0.819320 28 6 0 6.345895 -0.201137 0.711876 29 6 0 5.213347 0.307414 -1.376616 30 6 0 6.392702 0.264633 -0.614119 31 6 0 7.636221 0.691127 -1.182601 32 1 0 -1.540982 -2.026105 1.019279 33 1 0 -0.359506 1.019328 1.139407 34 1 0 -1.841210 0.425653 1.925558 35 1 0 -0.158881 -2.148439 -1.712442 36 1 0 -1.805015 -2.721181 -1.371820 37 1 0 -0.415314 -3.518362 -0.614483 38 1 0 -1.052803 1.212434 -1.364466 39 1 0 -2.850135 0.033519 -2.542586 40 1 0 -6.007885 -1.435808 0.984249 41 1 0 -5.258272 -0.344622 -3.109984 42 1 0 -3.504666 2.338147 2.282332 43 1 0 3.104594 -1.445430 3.197563 44 1 0 -2.617153 4.566076 -1.130041 45 1 0 5.127240 -0.977064 2.280992 46 1 0 3.098144 -0.075208 -1.402117 47 1 0 7.255156 -0.238571 1.301755 48 1 0 5.246840 0.665952 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457595 0.000000 3 F 8.784501 4.697073 0.000000 4 O 4.674962 4.289113 6.324001 0.000000 5 N 5.155359 3.642772 6.245116 2.954563 0.000000 6 N 2.575860 5.338014 8.756420 3.149217 4.802183 7 N 6.021775 4.783948 6.616478 2.806758 1.362279 8 N 7.242202 5.020511 6.470806 4.819633 2.199063 9 N 9.388164 12.862922 15.851582 9.567664 11.047216 10 C 3.913737 2.906331 5.694552 1.413687 2.498438 11 C 2.854354 3.110387 6.392900 2.404875 3.867851 12 C 3.743290 2.972537 6.414679 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432483 2.948436 14 C 3.922588 4.126614 6.419979 2.829396 5.063889 15 C 1.768499 4.155902 7.867709 3.051563 4.330732 16 C 5.261376 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762162 3.700684 18 C 2.554217 6.269542 10.021439 4.438878 5.672143 19 C 6.561756 2.344075 2.353298 4.887273 4.552750 20 C 7.443161 4.124157 2.363614 4.154446 4.703516 21 C 6.040748 3.852528 6.157231 4.231517 1.348350 22 C 1.725421 6.026393 10.193876 5.194645 5.923439 23 C 7.528242 3.603186 1.347453 5.014511 5.039117 24 C 4.000363 7.645599 11.182516 5.224098 6.603756 25 C 7.163260 5.423268 6.704753 4.054564 2.099989 26 C 4.729097 8.739262 12.489297 6.597832 7.739310 27 C 4.998042 8.070482 11.126624 4.928794 6.659660 28 C 6.106560 10.013484 13.596015 7.515089 8.744649 29 C 6.318789 9.433657 12.350861 6.095793 7.801767 30 C 6.798241 10.333827 13.540942 7.306320 8.779778 31 C 8.226543 11.725284 14.803636 8.529972 10.010759 32 H 2.780858 2.353687 6.086645 3.314587 4.138794 33 H 3.351900 3.896315 7.469963 2.606865 2.077617 34 H 3.478422 2.310734 6.369329 3.366453 2.063602 35 H 4.396069 4.981472 6.980442 2.540933 5.224345 36 H 4.792159 3.946030 5.489969 3.113941 5.218882 37 H 3.806423 4.633752 7.103611 3.859605 5.974482 38 H 5.276015 4.629984 6.438363 0.978157 2.462050 39 H 6.520609 4.506285 4.508743 2.339890 3.893331 40 H 6.955284 2.578506 2.616222 5.859019 5.251838 41 H 8.399982 5.207719 2.603164 4.774816 5.498988 42 H 5.943790 3.474267 6.167613 4.903224 2.136897 43 H 2.457794 6.838942 11.153095 6.242425 6.757203 44 H 8.098455 6.428136 7.214913 4.653273 3.141504 45 H 4.459626 8.715995 12.724780 7.100411 7.999702 46 H 4.926664 7.452118 10.206556 3.994613 5.999569 47 H 6.805867 10.871033 14.588050 8.555673 9.653746 48 H 7.141063 9.908697 12.471236 6.240754 8.094121 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642106 12.615610 0.000000 10 C 3.241513 3.009686 4.532246 10.400029 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570174 2.446447 3.625768 10.411313 1.555438 13 C 4.693645 3.474151 4.460147 11.857890 1.542539 14 C 3.050989 5.430213 7.080515 10.145192 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538380 4.359464 4.739077 12.953580 2.585485 17 C 5.533393 3.768999 4.793832 12.268252 2.560016 18 C 1.384441 6.012507 7.770593 6.883894 4.468699 19 C 6.874410 5.290701 5.302374 14.259846 3.879738 20 C 6.870973 4.801308 5.348185 13.630000 3.857803 21 C 6.051682 2.209456 1.326262 12.223749 3.629638 22 C 2.320325 6.532466 7.996593 7.796694 4.857184 23 C 7.427016 5.450261 5.564820 14.544827 4.347098 24 C 2.462242 6.700516 8.589648 5.409710 5.570157 25 C 6.402051 1.327313 1.358541 11.662770 4.163411 26 C 3.756077 7.885359 9.661401 4.843462 6.865987 27 C 2.839147 6.478337 8.550144 4.846444 5.619288 28 C 4.892883 8.727868 10.568891 3.518430 7.961454 29 C 4.227274 7.475770 9.559875 3.520946 6.910817 30 C 5.089623 8.551509 10.529224 2.596307 7.988907 31 C 6.487794 9.674359 11.654758 1.164033 9.306507 32 H 3.334805 5.009853 6.144710 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426974 2.165717 34 H 4.051309 3.318354 3.932518 11.096046 2.198730 35 H 2.827602 5.330973 7.220698 9.365194 2.846584 36 H 4.087761 5.565719 7.049375 11.111075 2.785710 37 H 3.283498 6.432212 8.038004 10.195575 3.518495 38 H 3.791740 1.953777 4.091987 9.705721 1.947463 39 H 5.313813 3.614354 5.023482 11.576228 2.721005 40 H 7.600922 6.122096 5.853174 15.093026 4.741140 41 H 7.618095 5.378658 5.937735 14.050907 4.728057 42 H 6.403146 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399808 8.747855 7.766867 5.879750 44 H 7.109309 2.106054 2.153127 11.815264 5.000959 45 H 4.119030 8.312101 9.931709 5.643785 7.164693 46 H 2.457035 5.730422 7.888720 5.664870 4.831860 47 H 5.859346 9.679982 11.443493 3.498818 8.942888 48 H 4.855040 7.596778 9.742365 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924853 3.897260 2.497873 0.000000 16 C 3.175934 3.117808 1.398046 3.853125 4.508261 17 C 3.587690 3.661122 1.400493 3.653432 4.948146 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457551 4.424168 2.458007 4.874760 5.847805 20 C 4.763360 4.828570 2.447246 4.711099 6.200494 21 C 4.941914 2.548095 3.665139 6.171531 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091765 5.111420 2.804633 5.212389 6.554954 24 C 4.958616 5.569062 7.078227 5.360966 3.596195 25 C 5.686907 3.496409 4.291725 6.627779 6.184759 26 C 6.194852 6.717956 8.379648 6.637380 4.749030 27 C 5.235701 5.800056 7.084972 5.411797 4.131518 28 C 7.387084 7.837547 9.481627 7.716451 5.997691 29 C 6.600335 7.063841 8.354738 6.686941 5.520033 30 C 7.569652 7.996580 9.478824 7.745894 6.328445 31 C 8.946677 9.316509 10.778630 9.055797 7.742063 32 H 1.093560 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782076 1.089290 2.839061 4.260866 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724920 4.037389 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798051 3.772359 39 H 3.776797 3.894175 2.133264 3.661262 4.979682 40 H 5.166480 5.106211 3.433352 5.650712 6.483485 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447269 5.649764 43 H 4.968757 5.514319 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094937 7.347585 7.024064 45 H 6.384088 6.907957 8.652038 6.940985 4.881740 46 H 4.579950 5.191956 6.236108 4.654894 3.720346 47 H 8.327716 8.744602 10.467180 8.689965 6.895536 48 H 7.060013 7.484282 8.597891 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671291 6.867352 0.000000 19 C 1.387590 2.790724 8.033406 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805978 4.352056 6.840908 4.573880 5.043308 22 C 6.693533 7.347578 1.374771 8.044531 8.610289 23 C 2.371714 2.392421 8.690969 1.389845 1.388854 24 C 7.943457 7.846103 1.474391 9.299763 9.217413 25 C 4.956732 4.416605 7.272366 5.641813 5.158817 26 C 9.162224 9.209593 2.517896 10.531438 10.576819 27 C 8.138300 7.622348 2.489576 9.448139 8.999690 28 C 10.356831 10.203574 3.790191 11.719908 11.585253 29 C 9.459659 8.791316 3.771811 10.753243 10.159588 30 C 10.498893 10.024464 4.287608 11.829377 11.404242 31 C 11.845393 11.243210 5.719867 13.162129 12.614275 32 H 2.750446 3.860004 4.323019 3.979197 4.826955 33 H 4.150029 4.513185 3.632493 5.486140 5.771246 34 H 2.901657 4.138219 4.797318 4.180596 5.133445 35 H 4.585687 3.871387 4.122720 5.609733 5.026198 36 H 3.396507 3.027142 5.370723 4.181601 3.873810 37 H 4.567160 4.653690 4.315413 5.530946 5.601410 38 H 4.050254 2.937779 4.959912 5.113312 4.262208 39 H 3.355468 1.083154 6.668371 3.873819 2.151029 40 H 2.155724 3.873639 8.677661 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727560 4.830876 7.113643 4.420547 5.399417 43 H 7.614374 8.389059 2.218597 8.953266 9.637653 44 H 5.848158 4.977513 7.979130 6.432631 5.630224 45 H 9.289899 9.603788 2.749820 10.659574 10.943625 46 H 7.373698 6.661020 2.676362 8.640317 8.028279 47 H 11.289505 11.234491 4.665268 12.660539 12.614369 48 H 9.794315 8.868636 4.638838 11.035004 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118688 8.891068 0.000000 24 C 7.808626 2.546142 9.845983 0.000000 25 C 2.096542 7.723276 5.706261 7.934599 0.000000 26 C 8.868897 3.039610 11.152164 1.406588 9.066563 27 C 7.936427 3.785972 9.804171 1.406209 7.702180 28 C 9.889228 4.425659 12.257746 2.431607 9.869643 29 C 9.059467 4.970883 11.040478 2.431449 8.628030 30 C 9.982935 5.237014 12.215368 2.813405 9.676528 31 C 11.200030 6.645679 13.488116 4.245679 10.739927 32 H 4.987362 4.229478 4.849489 5.704778 6.083202 33 H 3.211531 3.872673 6.152170 4.639149 3.882418 34 H 2.657685 4.647862 5.123999 6.047185 4.151560 35 H 6.444107 4.884759 5.766843 4.929724 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646288 37 H 7.052042 4.632484 5.965937 5.385466 7.644050 38 H 3.708978 5.719578 5.165671 5.633059 3.180315 39 H 4.731568 7.338944 3.378339 7.478486 4.354885 40 H 5.081568 8.537172 2.164755 10.008289 6.384897 41 H 5.827952 9.486181 2.145993 9.897094 5.629582 42 H 1.080824 6.995116 5.199197 8.199051 3.155421 43 H 7.676022 1.079824 9.863072 2.953294 8.538008 44 H 3.141001 8.543569 6.308624 8.499090 1.081058 45 H 9.046957 2.742926 11.397143 2.166785 9.472254 46 H 7.318714 4.048893 8.898931 2.148982 6.977375 47 H 10.750842 5.085910 13.248460 3.414307 10.791176 48 H 9.363698 5.911746 11.191076 3.414182 8.700749 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537014 8.417767 33 H 5.737445 4.919917 6.828962 6.155801 7.016888 34 H 7.088866 6.485718 8.300276 7.790065 8.618189 35 H 6.265277 4.727600 7.209813 5.916488 7.067705 36 H 7.719057 6.400111 8.782355 7.643941 8.757383 37 H 6.542032 5.591764 7.647036 6.848302 7.788461 38 H 6.968461 5.261091 7.813457 6.331181 7.543002 39 H 8.871356 7.075454 9.757743 8.151948 9.444704 40 H 11.180759 10.266062 12.418312 11.598645 12.618273 41 H 11.281325 9.550882 12.218179 10.634121 11.930873 42 H 9.191283 8.490164 10.293097 9.670344 10.518877 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628184 8.115846 10.317713 8.917047 9.997303 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977617 2.631082 1.779306 0.000000 35 H 8.313091 3.063898 4.267089 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558133 1.775899 37 H 9.103284 2.482567 4.865170 4.903085 1.774250 38 H 8.706548 4.050764 2.605251 3.473451 3.495090 39 H 10.594606 4.317733 4.553255 4.597392 3.562714 40 H 13.977866 4.505874 6.160841 4.659644 6.480033 41 H 13.078820 5.804864 6.626885 6.134030 5.586652 42 H 11.782946 4.949550 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438743 5.937393 44 H 10.961281 7.016735 4.777739 5.204025 7.174051 45 H 4.590678 6.867138 5.949216 7.117109 6.727756 46 H 4.607560 5.584858 4.428622 5.976746 3.873344 47 H 2.679847 8.980373 7.719568 9.141892 8.228057 48 H 2.681615 8.062938 6.639362 8.306978 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832111 0.000000 39 H 3.170385 4.718241 2.451165 0.000000 40 H 4.986718 6.178173 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812196 2.502809 4.302947 42 H 6.468264 7.227332 4.536298 5.386981 4.711036 43 H 6.827230 5.587351 6.720141 8.402107 9.377426 44 H 7.336357 8.394762 3.707972 4.753276 7.210402 45 H 8.027524 6.749954 7.501746 9.376924 11.219759 46 H 5.571630 4.981974 4.346240 6.057600 9.511347 47 H 9.767193 8.559504 8.845130 10.815262 13.320752 48 H 7.890363 7.263291 6.407481 8.122893 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916978 4.170808 9.359741 0.000000 45 H 11.718424 9.246645 2.269486 10.116184 0.000000 46 H 8.533410 7.937036 4.799438 7.367507 4.300682 47 H 13.268782 11.107420 4.719932 11.245477 2.456074 48 H 10.577484 10.065105 6.354233 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693681 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3058812021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2440 771. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000000994 -0.000000755 2 9 0.000000445 -0.000001015 -0.000000649 3 9 -0.000000034 -0.000000025 -0.000000120 4 8 0.000000192 0.000000833 0.000000140 5 7 -0.000000363 -0.000000343 0.000000799 6 7 0.000000248 0.000000050 -0.000000595 7 7 0.000000001 -0.000000075 0.000001153 8 7 -0.000000464 -0.000000774 0.000002115 9 7 -0.000000146 0.000001527 0.000000053 10 6 -0.000000036 -0.000000037 -0.000000187 11 6 0.000000152 -0.000000207 -0.000000603 12 6 -0.000000096 -0.000000707 0.000000484 13 6 -0.000000145 -0.000000096 0.000000440 14 6 0.000000100 0.000000335 -0.000001064 15 6 0.000000141 -0.000000375 -0.000000446 16 6 0.000000239 -0.000000600 0.000000164 17 6 -0.000000128 0.000000486 -0.000000083 18 6 0.000000107 -0.000000134 -0.000000611 19 6 0.000000197 -0.000000569 -0.000000177 20 6 -0.000000047 0.000000537 -0.000000009 21 6 -0.000000261 -0.000000725 0.000001647 22 6 0.000000223 -0.000000956 -0.000000751 23 6 -0.000000079 -0.000000025 -0.000000074 24 6 0.000000021 0.000000131 -0.000000440 25 6 -0.000000235 -0.000000357 0.000002020 26 6 0.000000061 -0.000000145 -0.000000458 27 6 -0.000000023 0.000000705 -0.000000157 28 6 0.000000135 0.000000248 -0.000000365 29 6 -0.000000161 0.000001115 -0.000000143 30 6 -0.000000103 0.000000829 -0.000000140 31 6 -0.000000122 0.000001208 -0.000000032 32 1 0.000000044 -0.000000606 -0.000000737 33 1 -0.000000046 -0.000000582 0.000000494 34 1 -0.000000032 -0.000001107 0.000000399 35 1 0.000000095 0.000000749 -0.000000897 36 1 0.000000152 0.000000451 -0.000001102 37 1 0.000000270 0.000000257 -0.000001502 38 1 -0.000000087 0.000000569 0.000000613 39 1 -0.000000236 0.000000831 0.000000208 40 1 0.000000171 -0.000000980 -0.000000304 41 1 -0.000000134 0.000000938 0.000000135 42 1 -0.000000091 -0.000001347 0.000001228 43 1 0.000000284 -0.000001202 -0.000000739 44 1 -0.000000468 0.000000249 0.000002224 45 1 0.000000208 -0.000000588 -0.000000694 46 1 -0.000000074 0.000000926 -0.000000145 47 1 0.000000083 0.000000045 -0.000000443 48 1 -0.000000188 0.000001555 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000956 RMS 0.000000136 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 5.64D-11 DEPred=-2.15D-11 R=-2.62D+00 Trust test=-2.62D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.13220717D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00001 0.00001 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 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0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.464629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798303 2.573599 2 9 0 -3.572317 -1.095905 1.759669 3 9 0 -7.055159 -1.116422 -1.391821 4 8 0 -0.881662 0.251772 -1.296567 5 7 0 -2.100871 2.061817 0.695092 6 7 0 1.546232 -1.029828 0.246298 7 7 0 -1.783334 2.763936 -0.428296 8 7 0 -3.431140 3.812773 0.715470 9 7 0 8.647350 1.037863 -1.643439 10 6 0 -1.568005 -0.225714 -0.156633 11 6 0 -0.895566 -1.586815 0.253542 12 6 0 -1.421193 0.808189 0.996136 13 6 0 -3.056805 -0.467985 -0.479440 14 6 0 -0.814542 -2.554456 -0.941467 15 6 0 0.474558 -1.415525 0.869729 16 6 0 -3.985485 -0.887741 0.477581 17 6 0 -3.549154 -0.280414 -1.777049 18 6 0 2.658457 -1.001094 1.070195 19 6 0 -5.327556 -1.112587 0.206109 20 6 0 -4.888650 -0.493090 -2.102008 21 6 0 -3.084938 2.704285 1.356072 22 6 0 2.416298 -1.385616 2.367691 23 6 0 -5.756777 -0.905735 -1.099514 24 6 0 3.951666 -0.572756 0.506309 25 6 0 -2.611870 3.799151 -0.368157 26 6 0 5.139259 -0.614044 1.258910 27 6 0 4.010809 -0.107261 -0.819301 28 6 0 6.345910 -0.201198 0.711864 29 6 0 5.213348 0.307457 -1.376595 30 6 0 6.392710 0.264623 -0.614114 31 6 0 7.636233 0.691113 -1.182594 32 1 0 -1.540982 -2.026089 1.019278 33 1 0 -0.359510 1.019345 1.139397 34 1 0 -1.841211 0.425662 1.925550 35 1 0 -0.158874 -2.148439 -1.712438 36 1 0 -1.805011 -2.721177 -1.371818 37 1 0 -0.415312 -3.518355 -0.614473 38 1 0 -1.052802 1.212444 -1.364475 39 1 0 -2.850146 0.033512 -2.542595 40 1 0 -6.007868 -1.435815 0.984265 41 1 0 -5.258283 -0.344643 -3.109978 42 1 0 -3.504676 2.338147 2.282323 43 1 0 3.104590 -1.445408 3.197569 44 1 0 -2.617187 4.566067 -1.130062 45 1 0 5.127257 -0.977165 2.280963 46 1 0 3.098136 -0.075120 -1.402086 47 1 0 7.255177 -0.238676 1.301731 48 1 0 5.246836 0.666034 -2.399646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457568 0.000000 3 F 8.784485 4.697074 0.000000 4 O 4.674962 4.289107 6.324010 0.000000 5 N 5.155353 3.642758 6.245109 2.954563 0.000000 6 N 2.575861 5.337996 8.756419 3.149222 4.802192 7 N 6.021772 4.783934 6.616472 2.806755 1.362279 8 N 7.242194 5.020498 6.470793 4.819633 2.199063 9 N 9.388163 12.862906 15.851594 9.567670 11.047238 10 C 3.913736 2.906322 5.694551 1.413687 2.498436 11 C 2.854354 3.110371 6.392893 2.404878 3.867848 12 C 3.743284 2.972522 6.414674 2.420161 1.457454 13 C 5.060675 2.381941 4.152078 2.432488 2.948429 14 C 3.922590 4.126600 6.419974 2.829403 5.063887 15 C 1.768499 4.155881 7.867701 3.051565 4.330732 16 C 5.261359 1.363008 3.601370 3.752307 3.506990 17 C 6.304469 3.629592 3.624829 2.762173 3.700683 18 C 2.554217 6.269522 10.021435 4.438882 5.672153 19 C 6.561737 2.344076 2.353298 4.887278 4.552740 20 C 7.443154 4.124157 2.363614 4.154457 4.703513 21 C 6.040738 3.852515 6.157222 4.231518 1.348350 22 C 1.725421 6.026369 10.193866 5.194647 5.923445 23 C 7.528228 3.603187 1.347453 5.014519 5.039110 24 C 4.000363 7.645581 11.182516 5.224104 6.603773 25 C 7.163255 5.423253 6.704742 4.054561 2.099988 26 C 4.729097 8.739250 12.489299 6.597847 7.739354 27 C 4.998041 8.070458 11.126628 4.928789 6.659649 28 C 6.106560 10.013472 13.596021 7.515103 8.744691 29 C 6.318788 9.433636 12.350868 6.095790 7.801761 30 C 6.798241 10.333811 13.540950 7.306326 8.779798 31 C 8.226542 11.725268 14.803647 8.529979 10.010780 32 H 2.780859 2.353665 6.086628 3.314588 4.138786 33 H 3.351898 3.896299 7.469960 2.606863 2.077618 34 H 3.478410 2.310716 6.369320 3.366453 2.063602 35 H 4.396070 4.981461 6.980445 2.540941 5.224348 36 H 4.792160 3.946022 5.489963 3.113946 5.218877 37 H 3.806425 4.633735 7.103599 3.859611 5.974479 38 H 5.276014 4.629979 6.438374 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339904 3.893334 40 H 6.955260 2.578508 2.616222 5.859022 5.251827 41 H 8.399978 5.207719 2.603165 4.774828 5.498988 42 H 5.943777 3.474255 6.167602 4.903225 2.136897 43 H 2.457794 6.838918 11.153083 6.242426 6.757207 44 H 8.098452 6.428121 7.214901 4.653269 3.141503 45 H 4.459626 8.715987 12.724779 7.100431 7.999765 46 H 4.926663 7.452090 10.206558 3.994595 5.999528 47 H 6.805867 10.871025 14.588057 8.555691 9.653803 48 H 7.141062 9.908672 12.471245 6.240744 8.094098 6 7 8 9 10 6 N 0.000000 7 N 5.092518 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642137 12.615645 0.000000 10 C 3.241516 3.009681 4.532242 10.400033 0.000000 11 C 2.504529 4.492446 5.983149 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411324 1.555437 13 C 4.693646 3.474141 4.460137 11.857896 1.542538 14 C 3.050988 5.430212 7.080511 10.145192 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577040 16 C 5.538373 4.359453 4.739063 12.953578 2.585482 17 C 5.533400 3.768994 4.793824 12.268268 2.560018 18 C 1.384441 6.012523 7.770607 6.883894 4.468702 19 C 6.874403 5.290691 5.302359 14.259847 3.879735 20 C 6.870978 4.801304 5.348175 13.630018 3.857805 21 C 6.051689 2.209457 1.326262 12.223772 3.629636 22 C 2.320325 6.532476 7.996600 7.796693 4.857185 23 C 7.427015 5.450254 5.564806 14.544837 4.347098 24 C 2.462242 6.700539 8.589670 5.409710 5.570161 25 C 6.402063 1.327313 1.358541 11.662808 4.163405 26 C 3.756075 7.885411 9.661458 4.843462 6.865999 27 C 2.839149 6.478330 8.550134 4.846444 5.619282 28 C 4.892882 8.727921 10.568949 3.518430 7.961466 29 C 4.227275 7.475769 9.559872 3.520946 6.910813 30 C 5.089623 8.551538 10.529254 2.596307 7.988912 31 C 6.487794 9.674389 11.654791 1.164033 9.306512 32 H 3.334805 5.009845 6.144697 10.967223 2.150545 33 H 2.937446 2.743818 4.173472 9.426984 2.165716 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827600 5.330977 7.220700 9.365193 2.846586 36 H 4.087760 5.565713 7.049366 11.111075 2.785710 37 H 3.283496 6.432210 8.037998 10.195574 3.518494 38 H 3.791748 1.953775 4.091989 9.705733 1.947464 39 H 5.313827 3.614355 5.023480 11.576252 2.721011 40 H 7.600911 6.122085 5.853158 15.093022 4.741137 41 H 7.618103 5.378657 5.937728 14.050932 4.728059 42 H 6.403150 3.239101 2.152896 12.836436 4.033929 43 H 3.363212 7.399817 8.747860 7.766864 5.879751 44 H 7.109323 2.106054 2.153127 11.815311 5.000952 45 H 4.119026 8.312172 9.931789 5.643786 7.164711 46 H 2.457039 5.730381 7.888676 5.664870 4.831843 47 H 5.859345 9.680050 11.443571 3.498817 8.942904 48 H 4.855042 7.596757 9.742340 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541652 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924851 3.897257 2.497874 0.000000 16 C 3.175924 3.117799 1.398045 3.853118 4.508250 17 C 3.587689 3.661124 1.400493 3.653433 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457541 4.424160 2.458007 4.874752 5.847793 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941909 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091758 5.111416 2.804633 5.212384 6.554948 24 C 4.958615 5.569071 7.078230 5.360963 3.596194 25 C 5.686901 3.496407 4.291713 6.627775 6.184760 26 C 6.194850 6.717985 8.379657 6.637364 4.749028 27 C 5.235703 5.800043 7.084970 5.411811 4.131519 28 C 7.387082 7.837574 9.481636 7.716437 5.997690 29 C 6.600337 7.063832 8.354737 6.686953 5.520034 30 C 7.569652 7.996590 9.478829 7.745893 6.328445 31 C 8.946677 9.316519 10.778636 9.055796 7.742063 32 H 1.093561 2.836903 2.640371 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839058 4.260861 3.141259 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423142 2.761006 3.798057 3.772362 39 H 3.776801 3.894181 2.133264 3.661267 4.979691 40 H 5.166468 5.106201 3.433351 5.650702 6.483470 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131153 2.887205 3.962612 6.447263 5.649759 43 H 4.968757 5.514320 7.241446 5.806996 3.512379 44 H 6.537301 4.480264 5.094924 7.347581 7.024066 45 H 6.384083 6.908001 8.652049 6.940956 4.881736 46 H 4.579955 5.191921 6.236098 4.654925 3.720348 47 H 8.327713 8.744639 10.467193 8.689945 6.895535 48 H 7.060017 7.484261 8.597886 7.016990 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867358 0.000000 19 C 1.387590 2.790724 8.033397 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805967 4.352053 6.840917 4.573867 5.043303 22 C 6.693520 7.347582 1.374771 8.044517 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943450 7.846113 1.474391 9.299757 9.217421 25 C 4.956718 4.416597 7.272383 5.641800 5.158808 26 C 9.162223 9.209608 2.517896 10.531436 10.576831 27 C 8.138290 7.622356 2.489575 9.448132 8.999699 28 C 10.356831 10.203591 3.790191 11.719907 11.585267 29 C 9.459651 8.791326 3.771811 10.753238 10.159600 30 C 10.498889 10.024478 4.287608 11.829375 11.404256 31 C 11.845391 11.243225 5.719866 13.162129 12.614291 32 H 2.750430 3.859998 4.323019 3.979179 4.826944 33 H 4.150021 4.513188 3.632503 5.486132 5.771246 34 H 2.901647 4.138218 4.797319 4.180585 5.133441 35 H 4.585684 3.871394 4.122717 5.609731 5.026204 36 H 3.396503 3.027139 5.370721 4.181595 3.873807 37 H 4.567149 4.653688 4.315410 5.530932 5.601405 38 H 4.050256 2.937790 4.959920 5.113318 4.262221 39 H 3.355468 1.083154 6.668385 3.873819 2.151029 40 H 2.155724 3.873639 8.677647 1.082972 3.415620 41 H 3.845198 2.168397 8.976611 3.404551 1.083821 42 H 3.727549 4.830873 7.113648 4.420534 5.399412 43 H 7.614361 8.389061 2.218597 8.953250 9.637651 44 H 5.848143 4.977502 7.979150 6.432617 5.630213 45 H 9.289900 9.603803 2.749820 10.659572 10.943636 46 H 7.373682 6.661022 2.676362 8.640307 8.028284 47 H 11.289508 11.234510 4.665268 12.660540 12.614385 48 H 9.794305 8.868644 4.638838 11.035000 10.205893 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118678 8.891060 0.000000 24 C 7.808642 2.546142 9.845984 0.000000 25 C 2.096542 7.723286 5.706249 7.934625 0.000000 26 C 8.868944 3.039611 11.152167 1.406588 9.066622 27 C 7.936414 3.785970 9.804173 1.406209 7.702173 28 C 9.889274 4.425659 12.257752 2.431607 9.869704 29 C 9.059460 4.970881 11.040483 2.431449 8.628031 30 C 9.982956 5.237013 12.215375 2.813405 9.676562 31 C 11.200053 6.645678 13.488125 4.245679 10.739964 32 H 4.987351 4.229478 4.849474 5.704779 6.083190 33 H 3.211531 3.872680 6.152166 4.639161 3.882419 34 H 2.657685 4.647859 5.123991 6.047189 4.151558 35 H 6.444109 4.884758 5.766846 4.929721 6.572527 36 H 6.206064 5.795437 4.357343 6.425138 6.646280 37 H 7.052036 4.632482 5.965928 5.385462 7.644046 38 H 3.708981 5.719583 5.165681 5.633069 3.180314 39 H 4.731570 7.338955 3.378339 7.478504 4.354882 40 H 5.081554 8.537152 2.164755 10.008278 6.384882 41 H 5.827949 9.486183 2.145993 9.897107 5.629575 42 H 1.080824 6.995115 5.199187 8.199062 3.155421 43 H 7.676023 1.079824 9.863062 2.953293 8.538017 44 H 3.141000 8.543581 6.308611 8.499120 1.081058 45 H 9.047025 2.742928 11.397145 2.166785 9.472335 46 H 7.318671 4.048891 8.898930 2.148982 6.977332 47 H 10.750905 5.085911 13.248468 3.414307 10.791256 48 H 9.363672 5.911743 11.191082 3.414182 8.700727 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155052 8.101099 7.537017 8.417767 33 H 5.737481 4.919901 6.828994 6.155790 7.016900 34 H 7.088889 6.485703 8.300297 7.790053 8.618195 35 H 6.265260 4.727616 7.209799 5.916501 7.067704 36 H 7.719042 6.400124 8.782342 7.643952 8.757382 37 H 6.542006 5.591786 7.647014 6.848320 7.788459 38 H 6.968488 5.261083 7.813483 6.331176 7.543014 39 H 8.871378 7.075469 9.757768 8.151965 9.444726 40 H 11.180750 10.266051 12.418306 11.598636 12.618267 41 H 11.281340 9.550897 12.218198 10.634139 11.930893 42 H 9.191322 8.490148 10.293136 9.670333 10.518893 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628250 8.115843 10.317782 8.917053 9.997344 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977622 2.631073 1.779307 0.000000 35 H 8.313090 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558128 1.775899 37 H 9.103282 2.482566 4.865172 4.903078 1.774249 38 H 8.706560 4.050764 2.605248 3.473453 3.495099 39 H 10.594630 4.317732 4.553263 4.597396 3.562726 40 H 13.977861 4.505854 6.160831 4.659630 6.480029 41 H 13.078843 5.804855 6.626887 6.134027 5.586660 42 H 11.782963 4.949538 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438739 5.937392 44 H 10.961325 7.016723 4.777739 5.204023 7.174054 45 H 4.590679 6.867132 5.949272 7.117147 6.727727 46 H 4.607560 5.584864 4.428578 5.976712 3.873381 47 H 2.679847 8.980370 7.719613 9.141924 8.228035 48 H 2.681615 8.062943 6.639335 8.306955 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170384 4.718245 2.451181 0.000000 40 H 4.986712 6.178157 6.089543 4.956700 0.000000 41 H 4.538084 6.305106 4.812211 2.502809 4.302947 42 H 6.468258 7.227324 4.536301 5.386983 4.711021 43 H 6.827230 5.587351 6.720144 8.402117 9.377404 44 H 7.336348 8.394759 3.707970 4.753269 7.210387 45 H 8.027497 6.749909 7.501782 9.376947 11.219751 46 H 5.571659 4.982020 4.346208 6.057609 9.511334 47 H 9.767173 8.559471 8.845164 10.815289 13.320747 48 H 7.890385 7.263324 6.407464 8.122908 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916970 4.170808 9.359752 0.000000 45 H 11.718437 9.246706 2.269494 10.116271 0.000000 46 H 8.533422 7.936993 4.799433 7.367465 4.300682 47 H 13.268802 11.107476 4.719934 11.245566 2.456075 48 H 10.577504 10.065077 6.354229 8.869328 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693692 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3066262748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3046 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 934. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000001215 -0.000000868 2 9 -0.000000107 -0.000001227 0.000000137 3 9 0.000000075 0.000000018 -0.000000082 4 8 -0.000000411 0.000000150 0.000000270 5 7 0.000000065 -0.000000677 0.000001382 6 7 -0.000000070 -0.000000002 -0.000000399 7 7 -0.000000580 0.000000144 0.000001641 8 7 -0.000000153 -0.000000476 0.000001754 9 7 -0.000000226 0.000001496 0.000000087 10 6 0.000000050 -0.000000111 0.000000242 11 6 0.000000140 -0.000000182 -0.000000652 12 6 0.000000044 -0.000000439 0.000000480 13 6 0.000000172 -0.000000021 -0.000000499 14 6 0.000000250 0.000000363 -0.000001074 15 6 0.000000190 -0.000000330 -0.000000812 16 6 -0.000000054 -0.000000545 -0.000000502 17 6 -0.000000012 0.000000480 0.000000296 18 6 0.000000171 -0.000000374 -0.000000479 19 6 0.000000003 -0.000000576 -0.000000193 20 6 -0.000000095 0.000000483 0.000000152 21 6 -0.000000086 -0.000001077 0.000001182 22 6 0.000000250 -0.000000748 -0.000000659 23 6 0.000000118 -0.000000015 -0.000000071 24 6 0.000000118 0.000000110 -0.000000395 25 6 -0.000000505 0.000000240 0.000001750 26 6 0.000000168 -0.000000077 -0.000000538 27 6 -0.000000060 0.000000749 -0.000000272 28 6 -0.000000047 0.000000237 -0.000000383 29 6 -0.000000047 0.000001053 -0.000000021 30 6 -0.000000020 0.000000864 -0.000000190 31 6 -0.000000140 0.000001220 -0.000000039 32 1 0.000000420 -0.000000594 -0.000000857 33 1 -0.000000037 -0.000000516 0.000000551 34 1 0.000000144 -0.000000962 0.000000251 35 1 0.000000098 0.000000765 -0.000000945 36 1 0.000000179 0.000000461 -0.000001086 37 1 0.000000280 0.000000217 -0.000001552 38 1 -0.000000294 0.000000463 0.000000682 39 1 -0.000000040 0.000000956 0.000000198 40 1 0.000000170 -0.000000989 -0.000000293 41 1 -0.000000140 0.000000926 0.000000177 42 1 -0.000000111 -0.000001348 0.000001332 43 1 0.000000287 -0.000001136 -0.000000799 44 1 -0.000000481 0.000000302 0.000002256 45 1 0.000000182 -0.000000563 -0.000000624 46 1 -0.000000073 0.000000888 -0.000000154 47 1 0.000000075 0.000000070 -0.000000429 48 1 -0.000000194 0.000001545 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001029 RMS 0.000000147 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -4.68D-11 DEPred=-2.46D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.47734692D-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= 1.45795139D-03 Quartic linear search produced a step of -0.15183. Iteration 1 RMS(Cart)= 0.00003568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 -0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 -0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 -0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 -0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 -0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 -0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 -0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 -0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 -0.00000 0.00000 0.00000 2.20893 A57 1.92758 -0.00000 0.00000 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2.09942 -0.00000 -0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 0.00000 2.09434 A79 2.09900 -0.00000 -0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 -0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 -0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00001 0.00001 3.11567 D3 -0.00381 -0.00000 -0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 -0.00001 -0.00001 3.13411 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78592 D6 -0.70834 -0.00000 0.00000 -0.00001 -0.00000 -0.70835 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.976825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798274 2.573620 2 9 0 -3.572343 -1.095901 1.759671 3 9 0 -7.055152 -1.116425 -1.391855 4 8 0 -0.881660 0.251757 -1.296556 5 7 0 -2.100870 2.061817 0.695091 6 7 0 1.546231 -1.029837 0.246305 7 7 0 -1.783329 2.763932 -0.428299 8 7 0 -3.431130 3.812781 0.715460 9 7 0 8.647338 1.037871 -1.643456 10 6 0 -1.568006 -0.225722 -0.156621 11 6 0 -0.895567 -1.586821 0.253561 12 6 0 -1.421197 0.808189 0.996142 13 6 0 -3.056805 -0.467993 -0.479437 14 6 0 -0.814543 -2.554468 -0.941442 15 6 0 0.474558 -1.415524 0.869744 16 6 0 -3.985495 -0.887743 0.477577 17 6 0 -3.549141 -0.280426 -1.777051 18 6 0 2.658457 -1.001088 1.070200 19 6 0 -5.327564 -1.112587 0.206092 20 6 0 -4.888634 -0.493101 -2.102023 21 6 0 -3.084936 2.704293 1.356066 22 6 0 2.416299 -1.385584 2.367704 23 6 0 -5.756772 -0.905740 -1.099536 24 6 0 3.951664 -0.572754 0.506308 25 6 0 -2.611859 3.799152 -0.368165 26 6 0 5.139271 -0.614103 1.258883 27 6 0 4.010791 -0.107202 -0.819282 28 6 0 6.345920 -0.201254 0.711834 29 6 0 5.213328 0.307518 -1.376581 30 6 0 6.392703 0.264627 -0.614123 31 6 0 7.636223 0.691119 -1.182608 32 1 0 -1.540981 -2.026090 1.019301 33 1 0 -0.359513 1.019343 1.139406 34 1 0 -1.841217 0.425667 1.925557 35 1 0 -0.158877 -2.148453 -1.712418 36 1 0 -1.805011 -2.721193 -1.371791 37 1 0 -0.415310 -3.518364 -0.614444 38 1 0 -1.052804 1.212428 -1.364471 39 1 0 -2.850124 0.033496 -2.542591 40 1 0 -6.007885 -1.435810 0.984243 41 1 0 -5.258257 -0.344657 -3.109997 42 1 0 -3.504677 2.338159 2.282318 43 1 0 3.104591 -1.445351 3.197585 44 1 0 -2.617171 4.566066 -1.130073 45 1 0 5.127282 -0.977278 2.280917 46 1 0 3.098108 -0.075018 -1.402049 47 1 0 7.255198 -0.238779 1.301681 48 1 0 5.246804 0.666140 -2.399616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457595 0.000000 3 F 8.784502 4.697073 0.000000 4 O 4.674951 4.289112 6.324002 0.000000 5 N 5.155340 3.642766 6.245116 2.954564 0.000000 6 N 2.575861 5.338019 8.756418 3.149216 4.802196 7 N 6.021758 4.783941 6.616473 2.806759 1.362279 8 N 7.242181 5.020505 6.470810 4.819636 2.199063 9 N 9.388161 12.862926 15.851576 9.567660 11.047228 10 C 3.913730 2.906330 5.694552 1.413687 2.498438 11 C 2.854355 3.110386 6.392898 2.404876 3.867850 12 C 3.743273 2.972535 6.414680 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432484 2.948434 14 C 3.922596 4.126608 6.419972 2.829401 5.063889 15 C 1.768500 4.155904 7.867707 3.051559 4.330732 16 C 5.261376 1.363008 3.601369 3.752306 3.506997 17 C 6.304468 3.629593 3.624828 2.762164 3.700686 18 C 2.554216 6.269547 10.021437 4.438872 5.672150 19 C 6.561757 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154447 4.703518 21 C 6.040727 3.852523 6.157237 4.231520 1.348350 22 C 1.725421 6.026396 10.193876 5.194634 5.923431 23 C 7.528242 3.603187 1.347453 5.014512 5.039116 24 C 4.000362 7.645605 11.182513 5.224094 6.603770 25 C 7.163240 5.423261 6.704751 4.054566 2.099989 26 C 4.729097 8.739286 12.489302 6.597847 7.739383 27 C 4.998040 8.070467 11.126610 4.928764 6.659608 28 C 6.106560 10.013505 13.596020 7.515102 8.744715 29 C 6.318787 9.433646 12.350847 6.095768 7.801723 30 C 6.798239 10.333832 13.540937 7.306315 8.779791 31 C 8.226541 11.725288 14.803631 8.529968 10.010772 32 H 2.780862 2.353685 6.086645 3.314587 4.138789 33 H 3.351879 3.896314 7.469964 2.606863 2.077617 34 H 3.478404 2.310732 6.369332 3.366453 2.063602 35 H 4.396074 4.981468 6.980433 2.540938 5.224348 36 H 4.792166 3.946022 5.489959 3.113948 5.218881 37 H 3.806436 4.633747 7.103603 3.859609 5.974481 38 H 5.276003 4.629981 6.438360 0.978157 2.462052 39 H 6.520604 4.506285 4.508743 2.339892 3.893335 40 H 6.955287 2.578506 2.616222 5.859020 5.251835 41 H 8.399980 5.207719 2.603164 4.774817 5.498991 42 H 5.943769 3.474263 6.167623 4.903226 2.136897 43 H 2.457795 6.838944 11.153095 6.242410 6.757184 44 H 8.098436 6.428128 7.214908 4.653275 3.141504 45 H 4.459626 8.716033 12.724791 7.100438 7.999820 46 H 4.926661 7.452086 10.206533 3.994554 5.999453 47 H 6.805867 10.871065 14.588060 8.555695 9.653844 48 H 7.141060 9.908673 12.471216 6.240715 8.094037 6 7 8 9 10 6 N 0.000000 7 N 5.092518 0.000000 8 N 6.960257 2.263519 0.000000 9 N 7.633631 10.642119 12.615625 0.000000 10 C 3.241516 3.009685 4.532247 10.400029 0.000000 11 C 2.504528 4.492450 5.983154 10.077436 1.572582 12 C 3.570185 2.446447 3.625767 10.411322 1.555438 13 C 4.693646 3.474146 4.460148 11.857888 1.542538 14 C 3.050983 5.430215 7.080516 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577038 16 C 5.538382 4.359458 4.739075 12.953580 2.585485 17 C 5.533390 3.768997 4.793837 12.268246 2.560016 18 C 1.384441 6.012515 7.770601 6.883893 4.468699 19 C 6.874411 5.290694 5.302373 14.259845 3.879737 20 C 6.870969 4.801305 5.348191 13.629992 3.857803 21 C 6.051694 2.209456 1.326262 12.223761 3.629640 22 C 2.320325 6.532457 7.996583 7.796691 4.857179 23 C 7.427014 5.450256 5.564823 14.544822 4.347099 24 C 2.462241 6.700530 8.589663 5.409709 5.570159 25 C 6.402064 1.327313 1.358541 11.662785 4.163411 26 C 3.756073 7.885435 9.661489 4.843462 6.866007 27 C 2.839152 6.478279 8.550081 4.846444 5.619266 28 C 4.892880 8.727939 10.568973 3.518430 7.961472 29 C 4.227277 7.475722 9.559820 3.520946 6.910799 30 C 5.089623 8.551524 10.529240 2.596307 7.988908 31 C 6.487795 9.674373 11.654773 1.164033 9.306508 32 H 3.334805 5.009849 6.144705 10.967223 2.150546 33 H 2.937453 2.743819 4.173470 9.426984 2.165717 34 H 4.051319 3.318354 3.932518 11.096055 2.198731 35 H 2.827594 5.330978 7.220702 9.365193 2.846585 36 H 4.087756 5.565720 7.049375 11.111074 2.785711 37 H 3.283489 6.432214 8.038004 10.195574 3.518495 38 H 3.791746 1.953778 4.091990 9.705723 1.947462 39 H 5.313809 3.614355 5.023490 11.576219 2.721006 40 H 7.600924 6.122089 5.853171 15.093027 4.741140 41 H 7.618090 5.378657 5.937744 14.050897 4.728057 42 H 6.403157 3.239100 2.152896 12.836430 4.033931 43 H 3.363212 7.399788 8.747831 7.766860 5.879741 44 H 7.109322 2.106054 2.153128 11.815282 5.000958 45 H 4.119021 8.312223 9.931854 5.643787 7.164727 46 H 2.457045 5.730292 7.888585 5.664870 4.831814 47 H 5.859342 9.680086 11.443618 3.498817 8.942916 48 H 4.855046 7.596683 9.742258 3.503369 7.229667 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853120 4.508262 17 C 3.587689 3.661124 1.400493 3.653428 4.948144 18 C 3.693382 4.463467 5.945568 4.303652 2.231894 19 C 4.457550 4.424168 2.458007 4.874753 5.847805 20 C 4.763358 4.828571 2.447247 4.711093 6.200491 21 C 4.941914 2.548094 3.665141 6.171531 5.466205 22 C 3.934279 4.628196 6.237231 4.770228 2.452578 23 C 5.091763 5.111421 2.804633 5.212382 6.554953 24 C 4.958615 5.569073 7.078227 5.360960 3.596194 25 C 5.686907 3.496409 4.291722 6.627781 6.184759 26 C 6.194846 6.718011 8.379663 6.637345 4.749026 27 C 5.235706 5.800016 7.084954 5.411828 4.131520 28 C 7.387079 7.837595 9.481640 7.716421 5.997689 29 C 6.600339 7.063809 8.354722 6.686967 5.520035 30 C 7.569651 7.996590 9.478822 7.745891 6.328445 31 C 8.946677 9.316518 10.778628 9.055796 7.742063 32 H 1.093561 2.836903 2.640380 2.156713 2.111293 33 H 2.804312 1.091917 3.479684 4.160422 2.587851 34 H 2.782073 1.089290 2.839062 4.260863 3.141264 35 H 2.173296 4.203745 3.569618 1.090481 2.757894 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724919 4.037387 1.093349 2.723346 38 H 3.237058 2.423142 2.760999 3.798056 3.772358 39 H 3.776796 3.894177 2.133264 3.661261 4.979679 40 H 5.166478 5.106210 3.433352 5.650705 6.483486 41 H 5.647084 5.736938 3.432412 5.415948 7.060472 42 H 5.131158 2.887205 3.962621 6.447267 5.649763 43 H 4.968758 5.514304 7.241444 5.807004 3.512379 44 H 6.537306 4.480266 5.094933 7.347588 7.024064 45 H 6.384075 6.908046 8.652063 6.940922 4.881732 46 H 4.579960 5.191867 6.236072 4.654961 3.720351 47 H 8.327709 8.744673 10.467202 8.689921 6.895533 48 H 7.060021 7.484222 8.597864 7.017016 6.147875 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671293 6.867348 0.000000 19 C 1.387590 2.790723 8.033408 0.000000 20 C 2.761474 1.394661 8.202416 2.429777 0.000000 21 C 3.805978 4.352063 6.840915 4.573881 5.043316 22 C 6.693534 7.347574 1.374771 8.044533 8.610286 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943459 7.846098 1.474391 9.299764 9.217408 25 C 4.956726 4.416606 7.272374 5.641808 5.158818 26 C 9.162242 9.209600 2.517895 10.531452 10.576824 27 C 8.138285 7.622329 2.489575 9.448125 8.999672 28 C 10.356847 10.203580 3.790190 11.719920 11.585256 29 C 9.459646 8.791298 3.771810 10.753230 10.159571 30 C 10.498894 10.024458 4.287607 11.829376 11.404235 31 C 11.845394 11.243204 5.719866 13.162128 12.614267 32 H 2.750446 3.860005 4.323019 3.979197 4.826956 33 H 4.150029 4.513186 3.632502 5.486139 5.771246 34 H 2.901658 4.138222 4.797325 4.180598 5.133447 35 H 4.585682 3.871382 4.122715 5.609726 5.026190 36 H 3.396500 3.027139 5.370720 4.181591 3.873805 37 H 4.567155 4.653687 4.315408 5.530939 5.601405 38 H 4.050251 2.937777 4.959913 5.113309 4.262206 39 H 3.355468 1.083154 6.668365 3.873819 2.151029 40 H 2.155724 3.873639 8.677664 1.082972 3.415620 41 H 3.845198 2.168397 8.976598 3.404551 1.083821 42 H 3.727562 4.830884 7.113650 4.420551 5.399427 43 H 7.614374 8.389053 2.218597 8.953267 9.637648 44 H 5.848151 4.977512 7.979138 6.432624 5.630222 45 H 9.289928 9.603802 2.749818 10.659597 10.943635 46 H 7.373666 6.660986 2.676362 8.640290 8.028250 47 H 11.289530 11.234503 4.665268 12.660559 12.614378 48 H 9.794291 8.868609 4.638838 11.034982 10.205856 21 22 23 24 25 21 C 0.000000 22 C 6.929220 0.000000 23 C 5.118693 8.891068 0.000000 24 C 7.808640 2.546141 9.845981 0.000000 25 C 2.096543 7.723267 5.706258 7.934614 0.000000 26 C 8.868978 3.039612 11.152171 1.406588 9.066649 27 C 7.936371 3.785967 9.804156 1.406209 7.702117 28 C 9.889301 4.425660 12.257752 2.431607 9.869724 29 C 9.059419 4.970879 11.040463 2.431449 8.627976 30 C 9.982949 5.237011 12.215364 2.813405 9.676544 31 C 11.200044 6.645676 13.488112 4.245678 10.739943 32 H 4.987357 4.229480 4.849489 5.704778 6.083197 33 H 3.211530 3.872664 6.152171 4.639163 3.882418 34 H 2.657685 4.647856 5.124002 6.047196 4.151560 35 H 6.444110 4.884761 5.766835 4.929718 6.572529 36 H 6.206070 5.795441 4.357339 6.425135 6.646290 37 H 7.052041 4.632490 5.965931 5.385459 7.644052 38 H 3.708981 5.719570 5.165669 5.633062 3.180318 39 H 4.731577 7.338938 3.378339 7.478479 4.354889 40 H 5.081568 8.537175 2.164755 10.008292 6.384890 41 H 5.827962 9.486177 2.145993 9.897087 5.629584 42 H 1.080824 6.995106 5.199206 8.199064 3.155422 43 H 7.676000 1.079824 9.863071 2.953292 8.537985 44 H 3.141001 8.543559 6.308620 8.499106 1.081058 45 H 9.047090 2.742931 11.397157 2.166784 9.472393 46 H 7.318592 4.048887 8.898905 2.148983 6.977237 47 H 10.750953 5.085913 13.248472 3.414307 10.791297 48 H 9.363605 5.911740 11.191054 3.414182 8.700640 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832047 6.155054 8.101096 7.537020 8.417767 33 H 5.737512 4.919870 6.829019 6.155765 7.016900 34 H 7.088920 6.485683 8.300323 7.790037 8.618199 35 H 6.265239 4.727634 7.209782 5.916516 7.067702 36 H 7.719024 6.400139 8.782327 7.643965 8.757380 37 H 6.541976 5.591811 7.646990 6.848342 7.788457 38 H 6.968500 5.261050 7.813492 6.331147 7.543005 39 H 8.871360 7.075433 9.757746 8.151928 9.444696 40 H 11.180774 10.266049 12.418326 11.598633 12.618274 41 H 11.281325 9.550864 12.218178 10.634103 11.930863 42 H 9.191360 8.490110 10.293168 9.670298 10.518890 43 H 2.930778 4.329788 4.270006 5.333134 5.316468 44 H 9.628273 8.115780 10.317798 8.916990 9.997320 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268785 0.000000 34 H 9.977626 2.631075 1.779306 0.000000 35 H 8.313089 3.063898 4.267093 4.763530 0.000000 36 H 10.040746 2.504037 4.731510 4.558129 1.775899 37 H 9.103281 2.482568 4.865171 4.903081 1.774249 38 H 8.706551 4.050764 2.605251 3.473452 3.495096 39 H 10.594598 4.317735 4.553256 4.597395 3.562710 40 H 13.977866 4.505873 6.160841 4.659645 6.480026 41 H 13.078810 5.804865 6.626886 6.134033 5.586644 42 H 11.782958 4.949544 3.596885 2.559688 6.876189 43 H 6.654794 5.163673 4.723435 5.438730 5.937398 44 H 10.961298 7.016731 4.777739 5.204025 7.174057 45 H 4.590679 6.867125 5.949324 7.117198 6.727692 46 H 4.607560 5.584869 4.428517 5.976669 3.873424 47 H 2.679847 8.980366 7.719652 9.141962 8.228010 48 H 2.681615 8.062947 6.639293 8.306924 6.133152 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170386 4.718240 2.451164 0.000000 40 H 4.986707 6.178166 6.089536 4.956699 0.000000 41 H 4.538082 6.305104 4.812194 2.502809 4.302947 42 H 6.468262 7.227329 4.536301 5.386990 4.711039 43 H 6.827237 5.587365 6.720125 8.402098 9.377430 44 H 7.336359 8.394765 3.707974 4.753279 7.210394 45 H 8.027465 6.749856 7.501808 9.376935 11.219784 46 H 5.571691 4.982074 4.346147 6.057564 9.511322 47 H 9.767150 8.559433 8.845183 10.815272 13.320774 48 H 7.890409 7.263363 6.407419 8.122865 11.938874 41 42 43 44 45 41 H 0.000000 42 H 6.272926 0.000000 43 H 10.532537 7.670403 0.000000 44 H 5.916979 4.170809 9.359717 0.000000 45 H 11.718429 9.246774 2.269505 10.116326 0.000000 46 H 8.533383 7.936923 4.799426 7.367363 4.300681 47 H 13.268785 11.107528 4.719937 11.245604 2.456076 48 H 10.577460 10.065017 6.354222 8.869231 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062940515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2436 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2552 2089. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000000987 -0.000000857 2 9 0.000000334 -0.000001009 -0.000000618 3 9 -0.000000140 -0.000000038 -0.000000146 4 8 0.000000124 0.000000700 0.000000064 5 7 -0.000000356 -0.000000181 0.000001006 6 7 0.000000171 0.000000081 -0.000000461 7 7 -0.000000005 -0.000000096 0.000001016 8 7 -0.000000451 -0.000000703 0.000002100 9 7 -0.000000195 0.000001511 0.000000072 10 6 -0.000000118 -0.000000126 0.000000095 11 6 0.000000155 -0.000000224 -0.000000680 12 6 -0.000000034 -0.000000655 0.000000382 13 6 -0.000000112 -0.000000116 0.000000099 14 6 0.000000123 0.000000316 -0.000001106 15 6 0.000000134 -0.000000350 -0.000000427 16 6 0.000000258 -0.000000625 0.000000296 17 6 -0.000000091 0.000000530 -0.000000005 18 6 0.000000147 -0.000000059 -0.000000509 19 6 0.000000107 -0.000000568 -0.000000196 20 6 -0.000000121 0.000000521 0.000000006 21 6 -0.000000243 -0.000000878 0.000001443 22 6 0.000000286 -0.000001071 -0.000000783 23 6 0.000000145 0.000000021 -0.000000055 24 6 0.000000063 0.000000095 -0.000000437 25 6 -0.000000245 -0.000000406 0.000002163 26 6 0.000000078 0.000000001 -0.000000475 27 6 0.000000003 0.000000597 -0.000000269 28 6 -0.000000006 0.000000203 -0.000000340 29 6 -0.000000111 0.000001078 -0.000000056 30 6 -0.000000094 0.000000867 -0.000000214 31 6 -0.000000109 0.000001210 -0.000000045 32 1 0.000000147 -0.000000620 -0.000000742 33 1 -0.000000055 -0.000000559 0.000000509 34 1 -0.000000063 -0.000001070 0.000000396 35 1 0.000000083 0.000000764 -0.000000901 36 1 0.000000160 0.000000449 -0.000001105 37 1 0.000000264 0.000000254 -0.000001513 38 1 -0.000000083 0.000000627 0.000000631 39 1 -0.000000196 0.000000839 0.000000222 40 1 0.000000186 -0.000000989 -0.000000283 41 1 -0.000000139 0.000000936 0.000000140 42 1 -0.000000115 -0.000001280 0.000001267 43 1 0.000000317 -0.000001232 -0.000000786 44 1 -0.000000477 0.000000258 0.000002232 45 1 0.000000199 -0.000000548 -0.000000636 46 1 -0.000000051 0.000000928 -0.000000151 47 1 0.000000096 0.000000060 -0.000000411 48 1 -0.000000202 0.000001544 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000791 RMS 0.000000111 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.18D-11 DEPred=-1.98D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.47194611D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.200175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798316 2.573590 2 9 0 -3.572317 -1.095913 1.759668 3 9 0 -7.055163 -1.116411 -1.391820 4 8 0 -0.881665 0.251776 -1.296567 5 7 0 -2.100871 2.061815 0.695100 6 7 0 1.546233 -1.029828 0.246294 7 7 0 -1.783335 2.763937 -0.428287 8 7 0 -3.431140 3.812770 0.715483 9 7 0 8.647353 1.037858 -1.643439 10 6 0 -1.568006 -0.225715 -0.156633 11 6 0 -0.895566 -1.586817 0.253535 12 6 0 -1.421193 0.808185 0.996139 13 6 0 -3.056806 -0.467984 -0.479439 14 6 0 -0.814541 -2.554451 -0.941479 15 6 0 0.474559 -1.415529 0.869723 16 6 0 -3.985486 -0.887743 0.477581 17 6 0 -3.549157 -0.280405 -1.777047 18 6 0 2.658457 -1.001096 1.070191 19 6 0 -5.327557 -1.112586 0.206109 20 6 0 -4.888654 -0.493078 -2.102006 21 6 0 -3.084938 2.704281 1.356081 22 6 0 2.416298 -1.385627 2.367685 23 6 0 -5.756779 -0.905727 -1.099512 24 6 0 3.951666 -0.572756 0.506308 25 6 0 -2.611871 3.799152 -0.368143 26 6 0 5.139250 -0.613996 1.258926 27 6 0 4.010819 -0.107307 -0.819318 28 6 0 6.345902 -0.201152 0.711880 29 6 0 5.213359 0.307409 -1.376612 30 6 0 6.392712 0.264621 -0.614114 31 6 0 7.636235 0.691109 -1.182593 32 1 0 -1.540980 -2.026095 1.019269 33 1 0 -0.359510 1.019341 1.139401 34 1 0 -1.841210 0.425655 1.925552 35 1 0 -0.158873 -2.148429 -1.712449 36 1 0 -1.805009 -2.721169 -1.371832 37 1 0 -0.415311 -3.518352 -0.614491 38 1 0 -1.052804 1.212448 -1.364470 39 1 0 -2.850149 0.033524 -2.542592 40 1 0 -6.007869 -1.435817 0.984264 41 1 0 -5.258288 -0.344626 -3.109974 42 1 0 -3.504676 2.338140 2.282333 43 1 0 3.104591 -1.445428 3.197562 44 1 0 -2.617188 4.566071 -1.130046 45 1 0 5.127241 -0.977076 2.280993 46 1 0 3.098154 -0.075201 -1.402116 47 1 0 7.255162 -0.238592 1.301761 48 1 0 5.246855 0.665949 -2.399675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457568 0.000000 3 F 8.784485 4.697074 0.000000 4 O 4.674963 4.289108 6.324009 0.000000 5 N 5.155355 3.642761 6.245107 2.954563 0.000000 6 N 2.575860 5.337998 8.756421 3.149224 4.802192 7 N 6.021774 4.783936 6.616469 2.806755 1.362279 8 N 7.242196 5.020501 6.470788 4.819632 2.199063 9 N 9.388163 12.862910 15.851599 9.567676 11.047242 10 C 3.913736 2.906323 5.694551 1.413687 2.498437 11 C 2.854354 3.110373 6.392895 2.404877 3.867849 12 C 3.743286 2.972524 6.414673 2.420161 1.457454 13 C 5.060675 2.381942 4.152078 2.432487 2.948430 14 C 3.922590 4.126604 6.419979 2.829400 5.063887 15 C 1.768499 4.155882 7.867703 3.051566 4.330733 16 C 5.261359 1.363008 3.601370 3.752307 3.506991 17 C 6.304469 3.629592 3.624829 2.762172 3.700681 18 C 2.554216 6.269523 10.021437 4.438885 5.672153 19 C 6.561737 2.344076 2.353298 4.887277 4.552740 20 C 7.443154 4.124157 2.363614 4.154455 4.703511 21 C 6.040740 3.852518 6.157217 4.231517 1.348350 22 C 1.725421 6.026370 10.193867 5.194650 5.923446 23 C 7.528228 3.603187 1.347453 5.014518 5.039108 24 C 4.000363 7.645582 11.182519 5.224107 6.603772 25 C 7.163257 5.423256 6.704739 4.054561 2.099988 26 C 4.729097 8.739244 12.489298 6.597842 7.739329 27 C 4.998042 8.070469 11.126635 4.928804 6.659678 28 C 6.106560 10.013467 13.596021 7.515100 8.744671 29 C 6.318789 9.433646 12.350876 6.095804 7.801788 30 C 6.798241 10.333814 13.540954 7.306331 8.779801 31 C 8.226542 11.725272 14.803651 8.529984 10.010784 32 H 2.780858 2.353669 6.086631 3.314588 4.138789 33 H 3.351900 3.896301 7.469959 2.606864 2.077617 34 H 3.478413 2.310718 6.369319 3.366454 2.063602 35 H 4.396069 4.981464 6.980450 2.540939 5.224347 36 H 4.792160 3.946026 5.489969 3.113941 5.218877 37 H 3.806426 4.633738 7.103604 3.859609 5.974479 38 H 5.276015 4.629980 6.438373 0.978157 2.462052 39 H 6.520613 4.506283 4.508744 2.339902 3.893332 40 H 6.955260 2.578507 2.616222 5.859022 5.251827 41 H 8.399978 5.207719 2.603164 4.774827 5.498985 42 H 5.943780 3.474259 6.167599 4.903226 2.136897 43 H 2.457794 6.838918 11.153084 6.242430 6.757211 44 H 8.098454 6.428124 7.214897 4.653269 3.141503 45 H 4.459626 8.715975 12.724776 7.100420 7.999720 46 H 4.926664 7.452108 10.206570 3.994623 5.999584 47 H 6.805866 10.871015 14.588054 8.555683 9.653769 48 H 7.141063 9.908687 12.471256 6.240764 8.094143 6 7 8 9 10 6 N 0.000000 7 N 5.092518 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642142 12.615651 0.000000 10 C 3.241517 3.009681 4.532242 10.400037 0.000000 11 C 2.504530 4.492447 5.983150 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411327 1.555437 13 C 4.693648 3.474142 4.460137 11.857900 1.542538 14 C 3.050989 5.430210 7.080510 10.145189 2.570352 15 C 1.298427 4.924515 6.527893 8.895485 2.577040 16 C 5.538374 4.359454 4.739064 12.953582 2.585482 17 C 5.533402 3.768992 4.793821 12.268273 2.560018 18 C 1.384441 6.012523 7.770606 6.883894 4.468703 19 C 6.874406 5.290690 5.302358 14.259851 3.879735 20 C 6.870980 4.801301 5.348170 13.630023 3.857805 21 C 6.051689 2.209457 1.326262 12.223778 3.629636 22 C 2.320325 6.532477 7.996602 7.796694 4.857186 23 C 7.427017 5.450252 5.564803 14.544841 4.347098 24 C 2.462242 6.700539 8.589670 5.409710 5.570163 25 C 6.402063 1.327313 1.358541 11.662815 4.163405 26 C 3.756077 7.885385 9.661427 4.843462 6.865993 27 C 2.839148 6.478362 8.550169 4.846444 5.619294 28 C 4.892883 8.727899 10.568923 3.518430 7.961461 29 C 4.227274 7.475800 9.559905 3.520946 6.910824 30 C 5.089623 8.551542 10.529258 2.596307 7.988915 31 C 6.487794 9.674394 11.654796 1.164033 9.306515 32 H 3.334805 5.009847 6.144700 10.967222 2.150546 33 H 2.937446 2.743819 4.173472 9.426988 2.165717 34 H 4.051310 3.318353 3.932517 11.096055 2.198730 35 H 2.827600 5.330975 7.220699 9.365191 2.846586 36 H 4.087761 5.565711 7.049365 11.111073 2.785708 37 H 3.283498 6.432210 8.037998 10.195571 3.518494 38 H 3.791748 1.953774 4.091988 9.705738 1.947464 39 H 5.313828 3.614351 5.023476 11.576256 2.721010 40 H 7.600913 6.122085 5.853157 15.093026 4.741137 41 H 7.618106 5.378653 5.937722 14.050937 4.728059 42 H 6.403151 3.239101 2.152896 12.836441 4.033930 43 H 3.363211 7.399821 8.747865 7.766866 5.879753 44 H 7.109323 2.106054 2.153127 11.815318 5.000952 45 H 4.119030 8.312126 9.931734 5.643785 7.164698 46 H 2.457036 5.730443 7.888740 5.664870 4.831866 47 H 5.859346 9.680014 11.443527 3.498818 8.942895 48 H 4.855040 7.596808 9.742397 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175926 3.117799 1.398046 3.853121 4.508251 17 C 3.587690 3.661122 1.400493 3.653434 4.948149 18 C 3.693383 4.463466 5.945570 4.303655 2.231895 19 C 4.457543 4.424160 2.458007 4.874756 5.847795 20 C 4.763359 4.828568 2.447246 4.711101 6.200494 21 C 4.941911 2.548094 3.665132 6.171527 5.466205 22 C 3.934279 4.628206 6.237232 4.770224 2.452578 23 C 5.091760 5.111414 2.804633 5.212388 6.554949 24 C 4.958616 5.569071 7.078232 5.360964 3.596195 25 C 5.686902 3.496407 4.291714 6.627774 6.184760 26 C 6.194852 6.717966 8.379652 6.637377 4.749029 27 C 5.235702 5.800066 7.084980 5.411796 4.131518 28 C 7.387084 7.837559 9.481633 7.716447 5.997691 29 C 6.600336 7.063852 8.354747 6.686940 5.520033 30 C 7.569652 7.996593 9.478832 7.745892 6.328445 31 C 8.946678 9.316522 10.778639 9.055795 7.742063 32 H 1.093561 2.836905 2.640373 2.156713 2.111292 33 H 2.804313 1.091917 3.479682 4.160421 2.587853 34 H 2.782073 1.089290 2.839057 4.260863 3.141261 35 H 2.173296 4.203744 3.569626 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453360 37 H 2.171391 4.724918 4.037386 1.093349 2.723348 38 H 3.237059 2.423141 2.761007 3.798055 3.772362 39 H 3.776801 3.894179 2.133264 3.661267 4.979691 40 H 5.166470 5.106201 3.433351 5.650707 6.483471 41 H 5.647086 5.736936 3.432412 5.415956 7.060478 42 H 5.131156 2.887205 3.962613 6.447266 5.649761 43 H 4.968757 5.514323 7.241447 5.806995 3.512379 44 H 6.537301 4.480264 5.094925 7.347580 7.024066 45 H 6.384087 6.907966 8.652040 6.940981 4.881739 46 H 4.579952 5.191964 6.236116 4.654895 3.720347 47 H 8.327715 8.744614 10.467186 8.689962 6.895536 48 H 7.060015 7.484293 8.597901 7.016968 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867360 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202426 2.429778 0.000000 21 C 3.805967 4.352050 6.840917 4.573866 5.043298 22 C 6.693521 7.347583 1.374771 8.044517 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943452 7.846115 1.474391 9.299759 9.217424 25 C 4.956719 4.416594 7.272383 5.641799 5.158804 26 C 9.162218 9.209605 2.517896 10.531432 10.576830 27 C 8.138300 7.622365 2.489576 9.448141 8.999707 28 C 10.356828 10.203589 3.790191 11.719905 11.585267 29 C 9.459660 8.791335 3.771811 10.753247 10.159608 30 C 10.498892 10.024482 4.287608 11.829378 11.404260 31 C 11.845394 11.243230 5.719866 13.162132 12.614296 32 H 2.750432 3.859999 4.323019 3.979182 4.826947 33 H 4.150022 4.513187 3.632503 5.486132 5.771245 34 H 2.901646 4.138217 4.797319 4.180584 5.133439 35 H 4.585687 3.871397 4.122718 5.609736 5.026208 36 H 3.396506 3.027140 5.370723 4.181600 3.873810 37 H 4.567151 4.653690 4.315412 5.530936 5.601408 38 H 4.050257 2.937790 4.959920 5.113318 4.262221 39 H 3.355468 1.083154 6.668387 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168398 8.976614 3.404551 1.083821 42 H 3.727550 4.830871 7.113648 4.420533 5.399408 43 H 7.614362 8.389063 2.218597 8.953251 9.637653 44 H 5.848144 4.977500 7.979149 6.432616 5.630209 45 H 9.289891 9.603797 2.749820 10.659564 10.943632 46 H 7.373699 6.661038 2.676363 8.640322 8.028297 47 H 11.289501 11.234505 4.665268 12.660534 12.614382 48 H 9.794319 8.868657 4.638838 11.035012 10.205904 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118675 8.891061 0.000000 24 C 7.808642 2.546142 9.845986 0.000000 25 C 2.096542 7.723288 5.706246 7.934624 0.000000 26 C 8.868916 3.039609 11.152165 1.406588 9.066593 27 C 7.936445 3.785972 9.804181 1.406209 7.702208 28 C 9.889251 4.425659 12.257751 2.431607 9.869679 29 C 9.059489 4.970883 11.040491 2.431449 8.628065 30 C 9.982959 5.237013 12.215379 2.813405 9.676566 31 C 11.200058 6.645679 13.488129 4.245679 10.739969 32 H 4.987355 4.229477 4.849476 5.704778 6.083193 33 H 3.211532 3.872681 6.152165 4.639161 3.882418 34 H 2.657685 4.647860 5.123990 6.047189 4.151558 35 H 6.444108 4.884758 5.766850 4.929722 6.572525 36 H 6.206064 5.795437 4.357347 6.425138 6.646278 37 H 7.052037 4.632483 5.965931 5.385464 7.644046 38 H 3.708980 5.719584 5.165681 5.633070 3.180314 39 H 4.731566 7.338956 3.378339 7.478506 4.354878 40 H 5.081553 8.537152 2.164755 10.008280 6.384882 41 H 5.827944 9.486185 2.145993 9.897111 5.629570 42 H 1.080824 6.995116 5.199184 8.199062 3.155421 43 H 7.676028 1.079824 9.863063 2.953294 8.538022 44 H 3.141000 8.543583 6.308608 8.499120 1.081058 45 H 9.046974 2.742925 11.397140 2.166785 9.472282 46 H 7.318729 4.048894 8.898943 2.148982 6.977399 47 H 10.750866 5.085910 13.248464 3.414307 10.791214 48 H 9.363721 5.911745 11.191093 3.414182 8.700785 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737459 4.919928 6.828976 6.155813 7.016902 34 H 7.088871 6.485724 8.300283 7.790072 8.618197 35 H 6.265274 4.727599 7.209810 5.916486 7.067702 36 H 7.719054 6.400110 8.782352 7.643939 8.757381 37 H 6.542028 5.591763 7.647031 6.848300 7.788458 38 H 6.968474 5.261105 7.813472 6.331196 7.543018 39 H 8.871376 7.075478 9.757767 8.151975 9.444730 40 H 11.180747 10.266059 12.418303 11.598644 12.618270 41 H 11.281340 9.550905 12.218199 10.634148 11.930897 42 H 9.191296 8.490177 10.293114 9.670361 10.518896 43 H 2.930772 4.329797 4.270004 5.333143 5.316473 44 H 9.628220 8.115879 10.317756 8.917089 9.997348 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332546 3.268790 0.000000 34 H 9.977625 2.631077 1.779307 0.000000 35 H 8.313088 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558130 1.775899 37 H 9.103280 2.482566 4.865173 4.903081 1.774250 38 H 8.706565 4.050765 2.605248 3.473452 3.495096 39 H 10.594634 4.317732 4.553261 4.597394 3.562727 40 H 13.977864 4.505857 6.160831 4.659630 6.480034 41 H 13.078848 5.804857 6.626886 6.134026 5.586664 42 H 11.782967 4.949543 3.596887 2.559689 6.876189 43 H 6.654799 5.163668 4.723463 5.438742 5.937391 44 H 10.961331 7.016725 4.777739 5.204023 7.174051 45 H 4.590678 6.867137 5.949231 7.117114 6.727752 46 H 4.607559 5.584860 4.428630 5.976751 3.873345 47 H 2.679847 8.980372 7.719584 9.141899 8.228052 48 H 2.681615 8.062939 6.639372 8.306985 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832115 0.000000 39 H 3.170383 4.718245 2.451180 0.000000 40 H 4.986717 6.178161 6.089543 4.956700 0.000000 41 H 4.538087 6.305109 4.812210 2.502809 4.302947 42 H 6.468260 7.227327 4.536301 5.386980 4.711020 43 H 6.827229 5.587350 6.720147 8.402119 9.377404 44 H 7.336345 8.394757 3.707970 4.753266 7.210387 45 H 8.027520 6.749948 7.501758 9.376942 11.219743 46 H 5.571631 4.981976 4.346252 6.057624 9.511348 47 H 9.767189 8.559498 8.845145 10.815285 13.320741 48 H 7.890363 7.263290 6.407496 8.122922 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272907 0.000000 43 H 10.532546 7.670426 0.000000 44 H 5.916964 4.170808 9.359758 0.000000 45 H 11.718436 9.246656 2.269486 10.116217 0.000000 46 H 8.533434 7.937048 4.799438 7.367534 4.300682 47 H 13.268801 11.107437 4.719931 11.245522 2.456074 48 H 10.577515 10.065123 6.354233 8.869390 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482205 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693693 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063094992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000004 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2774. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3352 3021. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000001238 -0.000000705 2 9 -0.000000013 -0.000001202 -0.000000042 3 9 0.000000192 0.000000034 -0.000000052 4 8 -0.000000338 0.000000299 0.000000334 5 7 0.000000044 -0.000000850 0.000001149 6 7 0.000000031 0.000000104 -0.000000528 7 7 -0.000000549 0.000000220 0.000001768 8 7 -0.000000151 -0.000000615 0.000001821 9 7 -0.000000196 0.000001506 0.000000074 10 6 0.000000130 0.000000015 -0.000000016 11 6 0.000000162 -0.000000223 -0.000000590 12 6 -0.000000027 -0.000000485 0.000000591 13 6 0.000000122 -0.000000049 -0.000000113 14 6 0.000000232 0.000000400 -0.000001024 15 6 0.000000203 -0.000000376 -0.000000820 16 6 -0.000000028 -0.000000556 -0.000000413 17 6 -0.000000073 0.000000459 0.000000144 18 6 0.000000122 -0.000000421 -0.000000634 19 6 0.000000121 -0.000000566 -0.000000184 20 6 0.000000012 0.000000508 0.000000114 21 6 -0.000000181 -0.000000880 0.000001435 22 6 0.000000178 -0.000000708 -0.000000676 23 6 -0.000000172 -0.000000081 -0.000000086 24 6 0.000000066 0.000000111 -0.000000409 25 6 -0.000000460 0.000000277 0.000001533 26 6 0.000000051 -0.000000134 -0.000000485 27 6 -0.000000076 0.000000719 -0.000000133 28 6 0.000000113 0.000000228 -0.000000324 29 6 -0.000000202 0.000001101 -0.000000164 30 6 -0.000000075 0.000000816 -0.000000100 31 6 0.000000020 0.000001273 -0.000000096 32 1 0.000000292 -0.000000581 -0.000000846 33 1 -0.000000008 -0.000000563 0.000000538 34 1 0.000000174 -0.000000999 0.000000255 35 1 0.000000110 0.000000751 -0.000000944 36 1 0.000000164 0.000000461 -0.000001077 37 1 0.000000294 0.000000230 -0.000001537 38 1 -0.000000305 0.000000410 0.000000662 39 1 -0.000000078 0.000000956 0.000000180 40 1 0.000000150 -0.000000980 -0.000000319 41 1 -0.000000138 0.000000927 0.000000168 42 1 -0.000000065 -0.000001419 0.000001269 43 1 0.000000258 -0.000001132 -0.000000741 44 1 -0.000000472 0.000000299 0.000002241 45 1 0.000000197 -0.000000570 -0.000000687 46 1 -0.000000096 0.000000903 -0.000000143 47 1 0.000000092 0.000000058 -0.000000463 48 1 -0.000000162 0.000001565 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000802 RMS 0.000000113 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -8.19D-12 DEPred=-5.20D-11 R= 1.57D-01 Trust test= 1.57D-01 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.39305281D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76251 0.23749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 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D97 3.14111 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 -0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 -0.00000 0.00000 -3.13129 D105 3.13760 -0.00000 -0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 -0.00000 -0.00000 0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 -0.00000 0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 -0.00000 0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 -0.00000 0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 0.00000 -0.00000 0.00000 -0.00000 3.13323 D112 -0.00527 0.00000 -0.00000 0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.417534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798313 2.573599 2 9 0 -3.572333 -1.095910 1.759670 3 9 0 -7.055159 -1.116410 -1.391837 4 8 0 -0.881665 0.251765 -1.296561 5 7 0 -2.100865 2.061815 0.695099 6 7 0 1.546230 -1.029833 0.246298 7 7 0 -1.783324 2.763935 -0.428288 8 7 0 -3.431126 3.812777 0.715477 9 7 0 8.647342 1.037872 -1.643447 10 6 0 -1.568007 -0.225720 -0.156626 11 6 0 -0.895567 -1.586822 0.253545 12 6 0 -1.421192 0.808184 0.996142 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814543 -2.554460 -0.941467 15 6 0 0.474558 -1.415533 0.869730 16 6 0 -3.985493 -0.887743 0.477580 17 6 0 -3.549150 -0.280412 -1.777047 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327563 -1.112584 0.206101 20 6 0 -4.888645 -0.493083 -2.102013 21 6 0 -3.084931 2.704286 1.356077 22 6 0 2.416299 -1.385620 2.367690 23 6 0 -5.756778 -0.905728 -1.099523 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368148 26 6 0 5.139253 -0.614019 1.258914 27 6 0 4.010808 -0.107281 -0.819310 28 6 0 6.345903 -0.201171 0.711867 29 6 0 5.213346 0.307439 -1.376606 30 6 0 6.392705 0.264628 -0.614118 31 6 0 7.636226 0.691120 -1.182600 32 1 0 -1.540981 -2.026099 1.019281 33 1 0 -0.359508 1.019336 1.139404 34 1 0 -1.841211 0.425658 1.925556 35 1 0 -0.158877 -2.148438 -1.712439 36 1 0 -1.805012 -2.721180 -1.371817 37 1 0 -0.415311 -3.518359 -0.614477 38 1 0 -1.052804 1.212437 -1.364469 39 1 0 -2.850137 0.033515 -2.542589 40 1 0 -6.007880 -1.435812 0.984253 41 1 0 -5.258274 -0.344633 -3.109983 42 1 0 -3.504673 2.338148 2.282327 43 1 0 3.104592 -1.445412 3.197568 44 1 0 -2.617167 4.566072 -1.130051 45 1 0 5.127250 -0.977122 2.280974 46 1 0 3.098138 -0.075158 -1.402099 47 1 0 7.255168 -0.238630 1.301739 48 1 0 5.246836 0.665999 -2.399662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784496 4.697073 0.000000 4 O 4.674961 4.289111 6.324003 0.000000 5 N 5.155354 3.642768 6.245114 2.954563 0.000000 6 N 2.575860 5.338010 8.756420 3.149219 4.802188 7 N 6.021772 4.783944 6.616476 2.806758 1.362279 8 N 7.242196 5.020507 6.470802 4.819633 2.199063 9 N 9.388163 12.862919 15.851587 9.567668 11.047227 10 C 3.913736 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392898 2.404876 3.867851 12 C 3.743286 2.972533 6.414678 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432484 2.948434 14 C 3.922590 4.126610 6.419977 2.829398 5.063888 15 C 1.768499 4.155897 7.867706 3.051563 4.330733 16 C 5.261371 1.363008 3.601370 3.752306 3.506997 17 C 6.304470 3.629593 3.624828 2.762165 3.700684 18 C 2.554217 6.269537 10.021438 4.438879 5.672148 19 C 6.561750 2.344075 2.353298 4.887275 4.552747 20 C 7.443158 4.124157 2.363614 4.154449 4.703515 21 C 6.040742 3.852524 6.157228 4.231517 1.348350 22 C 1.725421 6.026386 10.193873 5.194644 5.923440 23 C 7.528237 3.603187 1.347453 5.014513 5.039115 24 C 4.000363 7.645595 11.182516 5.224101 6.603764 25 C 7.163255 5.423263 6.704750 4.054563 2.099989 26 C 4.729097 8.739262 12.489299 6.597840 7.739334 27 C 4.998042 8.070474 11.126624 4.928790 6.659652 28 C 6.106560 10.013484 13.596018 7.515096 8.744672 29 C 6.318789 9.433651 12.350863 6.095791 7.801761 30 C 6.798241 10.333824 13.540945 7.306323 8.779788 31 C 8.226542 11.725282 14.803640 8.529976 10.010770 32 H 2.780859 2.353681 6.086640 3.314587 4.138792 33 H 3.351896 3.896311 7.469963 2.606864 2.077617 34 H 3.478416 2.310729 6.369327 3.366453 2.063602 35 H 4.396070 4.981469 6.980442 2.540935 5.224346 36 H 4.792161 3.946028 5.489967 3.113942 5.218880 37 H 3.806426 4.633748 7.103607 3.859606 5.974481 38 H 5.276013 4.629982 6.438365 0.978157 2.462051 39 H 6.520609 4.506284 4.508743 2.339894 3.893332 40 H 6.955277 2.578506 2.616222 5.859020 5.251835 41 H 8.399980 5.207719 2.603164 4.774819 5.498988 42 H 5.943783 3.474263 6.167610 4.903224 2.136897 43 H 2.457794 6.838935 11.153091 6.242424 6.757202 44 H 8.098451 6.428132 7.214909 4.653272 3.141504 45 H 4.459626 8.715998 12.724781 7.100421 7.999737 46 H 4.926663 7.452107 10.206555 3.994602 5.999544 47 H 6.805867 10.871035 14.588054 8.555682 9.653777 48 H 7.141062 9.908688 12.471238 6.240748 8.094106 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960250 2.263519 0.000000 9 N 7.633631 10.642119 12.615626 0.000000 10 C 3.241515 3.009685 4.532244 10.400032 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411319 1.555438 13 C 4.693646 3.474148 4.460144 11.857893 1.542539 14 C 3.050987 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359461 4.739073 12.953581 2.585484 17 C 5.533395 3.768997 4.793829 12.268258 2.560016 18 C 1.384441 6.012513 7.770599 6.883894 4.468701 19 C 6.874409 5.290698 5.302369 14.259848 3.879737 20 C 6.870974 4.801307 5.348181 13.630006 3.857804 21 C 6.051687 2.209456 1.326262 12.223761 3.629637 22 C 2.320325 6.532467 7.996594 7.796693 4.857184 23 C 7.427016 5.450259 5.564816 14.544831 4.347098 24 C 2.462242 6.700526 8.589658 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662787 4.163409 26 C 3.756076 7.885385 9.661431 4.843463 6.865994 27 C 2.839149 6.478329 8.550135 4.846445 5.619284 28 C 4.892882 8.727894 10.568921 3.518430 7.961461 29 C 4.227275 7.475766 9.559870 3.520947 6.910815 30 C 5.089623 8.551522 10.529238 2.596307 7.988910 31 C 6.487795 9.674372 11.654773 1.164033 9.306510 32 H 3.334805 5.009851 6.144706 10.967222 2.150547 33 H 2.937443 2.743818 4.173472 9.426980 2.165717 34 H 4.051311 3.318354 3.932518 11.096051 2.198730 35 H 2.827600 5.330974 7.220698 9.365193 2.846584 36 H 4.087760 5.565717 7.049372 11.111074 2.785710 37 H 3.283495 6.432212 8.038002 10.195573 3.518495 38 H 3.791744 1.953776 4.091987 9.705727 1.947463 39 H 5.313817 3.614354 5.023481 11.576235 2.721007 40 H 7.600920 6.122093 5.853169 15.093027 4.741139 41 H 7.618097 5.378658 5.937733 14.050915 4.728058 42 H 6.403150 3.239100 2.152896 12.836428 4.033929 43 H 3.363211 7.399808 8.747853 7.766865 5.879749 44 H 7.109315 2.106054 2.153128 11.815284 5.000957 45 H 4.119028 8.312138 9.931753 5.643786 7.164703 46 H 2.457038 5.730395 7.888692 5.664870 4.831850 47 H 5.859345 9.680017 11.443535 3.498818 8.942897 48 H 4.855042 7.596762 9.742347 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117805 1.398046 3.853123 4.508258 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303654 2.231895 19 C 4.457548 4.424166 2.458007 4.874758 5.847802 20 C 4.763359 4.828570 2.447246 4.711098 6.200493 21 C 4.941913 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091763 5.111419 2.804633 5.212387 6.554952 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194851 6.717973 8.379653 6.637370 4.749029 27 C 5.235702 5.800049 7.084970 5.411804 4.131518 28 C 7.387082 7.837562 9.481632 7.716442 5.997691 29 C 6.600336 7.063836 8.354737 6.686947 5.520033 30 C 7.569652 7.996586 9.478826 7.745892 6.328445 31 C 8.946677 9.316515 10.778633 9.055796 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260864 3.141264 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453359 37 H 2.171391 4.724919 4.037388 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661263 4.979684 40 H 5.166476 5.106208 3.433352 5.650709 6.483481 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131158 2.887205 3.962615 6.447267 5.649763 43 H 4.968757 5.514317 7.241447 5.806997 3.512379 44 H 6.537305 4.480265 5.094933 7.347584 7.024064 45 H 6.384085 6.907982 8.652045 6.940968 4.881738 46 H 4.579953 5.191936 6.236102 4.654911 3.720347 47 H 8.327714 8.744623 10.467188 8.689953 6.895535 48 H 7.060016 7.484270 8.597887 7.016979 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805975 4.352055 6.840913 4.573876 5.043306 22 C 6.693529 7.347579 1.374771 8.044527 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846106 1.474391 9.299762 9.217415 25 C 4.956727 4.416603 7.272373 5.641809 5.158814 26 C 9.162227 9.209599 2.517896 10.531440 10.576824 27 C 8.138296 7.622349 2.489575 9.448136 8.999691 28 C 10.356834 10.203581 3.790191 11.719910 11.585258 29 C 9.459656 8.791318 3.771811 10.753241 10.159591 30 C 10.498893 10.024468 4.287608 11.829377 11.404246 31 C 11.845394 11.243215 5.719867 13.162130 12.614280 32 H 2.750442 3.860002 4.323019 3.979192 4.826952 33 H 4.150027 4.513186 3.632498 5.486138 5.771246 34 H 2.901655 4.138219 4.797320 4.180593 5.133444 35 H 4.585686 3.871388 4.122718 5.609732 5.026199 36 H 3.396506 3.027141 5.370722 4.181599 3.873809 37 H 4.567157 4.653689 4.315411 5.530942 5.601408 38 H 4.050254 2.937781 4.959916 5.113313 4.262211 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727556 4.830875 7.113647 4.420542 5.399415 43 H 7.614370 8.389059 2.218597 8.953261 9.637652 44 H 5.848153 4.977510 7.979138 6.432627 5.630220 45 H 9.289903 9.603794 2.749820 10.659576 10.943630 46 H 7.373690 6.661017 2.676362 8.640312 8.028278 47 H 11.289510 11.234499 4.665268 12.660542 12.614376 48 H 9.794310 8.868636 4.638838 11.035002 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808634 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706257 7.934610 0.000000 26 C 8.868923 3.039610 11.152166 1.406588 9.066593 27 C 7.936418 3.785971 9.804171 1.406209 7.702172 28 C 9.889253 4.425659 12.257749 2.431607 9.869674 29 C 9.059461 4.970882 11.040478 2.431449 8.628026 30 C 9.982945 5.237013 12.215371 2.813405 9.676543 31 C 11.200042 6.645679 13.488120 4.245679 10.739943 32 H 4.987359 4.229478 4.849485 5.704778 6.083198 33 H 3.211532 3.872674 6.152169 4.639156 3.882418 34 H 2.657685 4.647860 5.123997 6.047189 4.151560 35 H 6.444107 4.884759 5.766843 4.929722 6.572524 36 H 6.206068 5.795438 4.357345 6.425138 6.646286 37 H 7.052040 4.632484 5.965935 5.385463 7.644049 38 H 3.708979 5.719579 5.165674 5.633064 3.180315 39 H 4.731568 7.338946 3.378339 7.478491 4.354884 40 H 5.081564 8.537166 2.164755 10.008287 6.384892 41 H 5.827951 9.486181 2.145993 9.897098 5.629580 42 H 1.080824 6.995115 5.199194 8.199058 3.155421 43 H 7.676020 1.079824 9.863069 2.953293 8.538008 44 H 3.141001 8.543571 6.308620 8.499102 1.081058 45 H 9.046996 2.742927 11.397145 2.166785 9.472297 46 H 7.318688 4.048892 8.898928 2.148982 6.977347 47 H 10.750877 5.085911 13.248464 3.414307 10.791217 48 H 9.363681 5.911744 11.191076 3.414182 8.700732 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737465 4.919908 6.828980 6.155795 7.016895 34 H 7.088880 6.485711 8.300289 7.790059 8.618194 35 H 6.265267 4.727608 7.209804 5.916494 7.067703 36 H 7.719048 6.400117 8.782346 7.643946 8.757382 37 H 6.542016 5.591774 7.647022 6.848310 7.788458 38 H 6.968476 5.261086 7.813471 6.331178 7.543009 39 H 8.871363 7.075457 9.757752 8.151952 9.444710 40 H 11.180759 10.266058 12.418313 11.598642 12.618273 41 H 11.281330 9.550885 12.218185 10.634125 11.930878 42 H 9.191306 8.490154 10.293120 9.670337 10.518886 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628216 8.115839 10.317747 8.917044 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631080 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504037 4.731509 4.558132 1.775899 37 H 9.103281 2.482567 4.865171 4.903083 1.774250 38 H 8.706555 4.050764 2.605250 3.473452 3.495092 39 H 10.594614 4.317733 4.553257 4.597393 3.562717 40 H 13.977866 4.505868 6.160838 4.659640 6.480032 41 H 13.078827 5.804862 6.626886 6.134029 5.586653 42 H 11.782956 4.949547 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723453 5.438740 5.937394 44 H 10.961300 7.016731 4.777739 5.204024 7.174051 45 H 4.590679 6.867134 5.949247 7.117132 6.727739 46 H 4.607560 5.584862 4.428597 5.976728 3.873364 47 H 2.679847 8.980371 7.719594 9.141911 8.228043 48 H 2.681615 8.062941 6.639347 8.306966 6.133112 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170385 4.718242 2.451169 0.000000 40 H 4.986716 6.178169 6.089539 4.956700 0.000000 41 H 4.538085 6.305108 4.812199 2.502809 4.302947 42 H 6.468262 7.227330 4.536298 5.386981 4.711031 43 H 6.827231 5.587353 6.720140 8.402109 9.377420 44 H 7.336354 8.394761 3.707971 4.753274 7.210397 45 H 8.027508 6.749926 7.501766 9.376932 11.219760 46 H 5.571645 4.981998 4.346221 6.057599 9.511341 47 H 9.767181 8.559483 8.845149 10.815272 13.320754 48 H 7.890374 7.263308 6.407471 8.122896 11.938891 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532542 7.670422 0.000000 44 H 5.916975 4.170808 9.359741 0.000000 45 H 11.718429 9.246681 2.269490 10.116229 0.000000 46 H 8.533411 7.937011 4.799435 7.367478 4.300682 47 H 13.268789 11.107453 4.719933 11.245522 2.456075 48 H 10.577488 10.065088 6.354230 8.869330 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060631397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000296 -0.000001038 -0.000000829 2 9 0.000000324 -0.000001086 -0.000000339 3 9 0.000000001 -0.000000014 -0.000000106 4 8 0.000000024 0.000000658 0.000000175 5 7 -0.000000226 -0.000000451 0.000000972 6 7 0.000000084 0.000000031 -0.000000544 7 7 -0.000000154 -0.000000060 0.000001281 8 7 -0.000000380 -0.000000662 0.000001986 9 7 -0.000000152 0.000001523 0.000000057 10 6 -0.000000041 -0.000000079 -0.000000052 11 6 0.000000138 -0.000000156 -0.000000598 12 6 -0.000000051 -0.000000648 0.000000461 13 6 -0.000000043 -0.000000073 0.000000156 14 6 0.000000136 0.000000334 -0.000001069 15 6 0.000000133 -0.000000372 -0.000000572 16 6 0.000000138 -0.000000559 -0.000000174 17 6 -0.000000100 0.000000473 0.000000072 18 6 0.000000124 -0.000000195 -0.000000493 19 6 0.000000108 -0.000000574 -0.000000208 20 6 -0.000000079 0.000000514 0.000000065 21 6 -0.000000184 -0.000000818 0.000001468 22 6 0.000000245 -0.000000938 -0.000000694 23 6 0.000000022 -0.000000011 -0.000000063 24 6 0.000000065 0.000000132 -0.000000423 25 6 -0.000000351 -0.000000179 0.000002014 26 6 0.000000171 -0.000000109 -0.000000477 27 6 -0.000000007 0.000000733 -0.000000248 28 6 0.000000084 0.000000298 -0.000000468 29 6 -0.000000010 0.000001084 -0.000000065 30 6 -0.000000045 0.000000845 -0.000000157 31 6 -0.000000306 0.000001153 0.000000040 32 1 0.000000162 -0.000000599 -0.000000775 33 1 -0.000000055 -0.000000557 0.000000513 34 1 0.000000014 -0.000001057 0.000000363 35 1 0.000000093 0.000000752 -0.000000909 36 1 0.000000165 0.000000453 -0.000001099 37 1 0.000000270 0.000000241 -0.000001518 38 1 -0.000000123 0.000000547 0.000000618 39 1 -0.000000187 0.000000861 0.000000214 40 1 0.000000173 -0.000000984 -0.000000298 41 1 -0.000000134 0.000000937 0.000000152 42 1 -0.000000106 -0.000001347 0.000001270 43 1 0.000000281 -0.000001186 -0.000000773 44 1 -0.000000469 0.000000253 0.000002239 45 1 0.000000191 -0.000000561 -0.000000661 46 1 -0.000000085 0.000000897 -0.000000159 47 1 0.000000046 0.000000064 -0.000000439 48 1 -0.000000201 0.000001529 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000060 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.73D-11 DEPred=-1.42D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.35103681D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 -0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 0.00000 -0.99501 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0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.515129D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798321 2.573590 2 9 0 -3.572322 -1.095916 1.759666 3 9 0 -7.055162 -1.116407 -1.391828 4 8 0 -0.881664 0.251775 -1.296564 5 7 0 -2.100868 2.061813 0.695105 6 7 0 1.546232 -1.029830 0.246294 7 7 0 -1.783331 2.763937 -0.428281 8 7 0 -3.431134 3.812772 0.715491 9 7 0 8.647350 1.037860 -1.643443 10 6 0 -1.568006 -0.225716 -0.156631 11 6 0 -0.895567 -1.586819 0.253536 12 6 0 -1.421192 0.808182 0.996142 13 6 0 -3.056806 -0.467984 -0.479439 14 6 0 -0.814543 -2.554453 -0.941479 15 6 0 0.474558 -1.415532 0.869723 16 6 0 -3.985488 -0.887744 0.477579 17 6 0 -3.549155 -0.280403 -1.777047 18 6 0 2.658456 -1.001097 1.070191 19 6 0 -5.327559 -1.112586 0.206104 20 6 0 -4.888651 -0.493075 -2.102009 21 6 0 -3.084935 2.704280 1.356087 22 6 0 2.416298 -1.385628 2.367684 23 6 0 -5.756779 -0.905725 -1.099518 24 6 0 3.951665 -0.572755 0.506307 25 6 0 -2.611865 3.799154 -0.368136 26 6 0 5.139246 -0.613980 1.258929 27 6 0 4.010820 -0.107322 -0.819324 28 6 0 6.345898 -0.201135 0.711883 29 6 0 5.213359 0.307395 -1.376619 30 6 0 6.392710 0.264622 -0.614117 31 6 0 7.636232 0.691110 -1.182597 32 1 0 -1.540981 -2.026098 1.019270 33 1 0 -0.359509 1.019336 1.139404 34 1 0 -1.841210 0.425652 1.925554 35 1 0 -0.158875 -2.148430 -1.712449 36 1 0 -1.805012 -2.721171 -1.371830 37 1 0 -0.415313 -3.518354 -0.614491 38 1 0 -1.052803 1.212447 -1.364467 39 1 0 -2.850145 0.033527 -2.542590 40 1 0 -6.007872 -1.435818 0.984257 41 1 0 -5.258283 -0.344620 -3.109977 42 1 0 -3.504673 2.338138 2.282337 43 1 0 3.104591 -1.445430 3.197562 44 1 0 -2.617180 4.566074 -1.130037 45 1 0 5.127236 -0.977046 2.281002 46 1 0 3.098156 -0.075227 -1.402125 47 1 0 7.255156 -0.238563 1.301767 48 1 0 5.246856 0.665923 -2.399686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457574 0.000000 3 F 8.784489 4.697074 0.000000 4 O 4.674962 4.289109 6.324007 0.000000 5 N 5.155354 3.642763 6.245110 2.954563 0.000000 6 N 2.575860 5.338001 8.756421 3.149222 4.802190 7 N 6.021773 4.783939 6.616472 2.806756 1.362279 8 N 7.242195 5.020503 6.470794 4.819633 2.199063 9 N 9.388164 12.862913 15.851594 9.567672 11.047238 10 C 3.913736 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110375 6.392896 2.404877 3.867849 12 C 3.743286 2.972527 6.414675 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948431 14 C 3.922589 4.126604 6.419978 2.829400 5.063887 15 C 1.768499 4.155886 7.867704 3.051565 4.330733 16 C 5.261363 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762170 3.700682 18 C 2.554217 6.269527 10.021437 4.438882 5.672150 19 C 6.561741 2.344075 2.353298 4.887277 4.552742 20 C 7.443156 4.124157 2.363614 4.154453 4.703512 21 C 6.040740 3.852520 6.157222 4.231517 1.348350 22 C 1.725421 6.026374 10.193869 5.194648 5.923442 23 C 7.528231 3.603187 1.347453 5.014516 5.039110 24 C 4.000363 7.645586 11.182518 5.224104 6.603768 25 C 7.163256 5.423259 6.704743 4.054562 2.099988 26 C 4.729097 8.739246 12.489297 6.597836 7.739317 27 C 4.998042 8.070473 11.126633 4.928804 6.659682 28 C 6.106560 10.013469 13.596018 7.515094 8.744660 29 C 6.318790 9.433650 12.350872 6.095803 7.801791 30 C 6.798241 10.333817 13.540950 7.306327 8.779797 31 C 8.226543 11.725275 14.803647 8.529980 10.010780 32 H 2.780858 2.353671 6.086634 3.314588 4.138789 33 H 3.351899 3.896304 7.469960 2.606864 2.077617 34 H 3.478413 2.310722 6.369321 3.366454 2.063602 35 H 4.396070 4.981464 6.980447 2.540939 5.224347 36 H 4.792160 3.946024 5.489967 3.113943 5.218878 37 H 3.806425 4.633739 7.103604 3.859609 5.974480 38 H 5.276014 4.629981 6.438371 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339900 3.893331 40 H 6.955265 2.578507 2.616222 5.859021 5.251830 41 H 8.399979 5.207719 2.603164 4.774825 5.498985 42 H 5.943780 3.474261 6.167604 4.903225 2.136897 43 H 2.457793 6.838923 11.153086 6.242428 6.757208 44 H 8.098453 6.428127 7.214902 4.653270 3.141503 45 H 4.459626 8.715976 12.724776 7.100413 7.999702 46 H 4.926664 7.452114 10.206567 3.994626 5.999597 47 H 6.805867 10.871016 14.588052 8.555676 9.653754 48 H 7.141063 9.908692 12.471252 6.240766 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642136 12.615644 0.000000 10 C 3.241516 3.009682 4.532243 10.400035 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411325 1.555437 13 C 4.693647 3.474143 4.460140 11.857898 1.542538 14 C 3.050989 5.430212 7.080512 10.145189 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538375 4.359456 4.739068 12.953581 2.585483 17 C 5.533400 3.768993 4.793824 12.268267 2.560017 18 C 1.384441 6.012518 7.770602 6.883894 4.468702 19 C 6.874406 5.290693 5.302363 14.259849 3.879736 20 C 6.870978 4.801302 5.348175 13.630016 3.857804 21 C 6.051687 2.209457 1.326262 12.223773 3.629637 22 C 2.320325 6.532473 7.996597 7.796694 4.857185 23 C 7.427016 5.450254 5.564808 14.544837 4.347098 24 C 2.462242 6.700534 8.589664 5.409710 5.570161 25 C 6.402060 1.327313 1.358541 11.662807 4.163407 26 C 3.756078 7.885371 9.661412 4.843462 6.865989 27 C 2.839147 6.478366 8.550173 4.846444 5.619295 28 C 4.892883 8.727886 10.568908 3.518430 7.961457 29 C 4.227273 7.475802 9.559908 3.520946 6.910824 30 C 5.089623 8.551535 10.529251 2.596307 7.988913 31 C 6.487794 9.674388 11.654789 1.164033 9.306513 32 H 3.334805 5.009847 6.144701 10.967222 2.150546 33 H 2.937444 2.743818 4.173472 9.426987 2.165717 34 H 4.051309 3.318353 3.932517 11.096055 2.198730 35 H 2.827601 5.330976 7.220699 9.365191 2.846586 36 H 4.087761 5.565714 7.049368 11.111073 2.785709 37 H 3.283498 6.432211 8.038000 10.195571 3.518495 38 H 3.791746 1.953775 4.091989 9.705734 1.947464 39 H 5.313825 3.614351 5.023478 11.576249 2.721009 40 H 7.600915 6.122088 5.853163 15.093026 4.741138 41 H 7.618103 5.378654 5.937726 14.050929 4.728059 42 H 6.403149 3.239101 2.152896 12.836438 4.033930 43 H 3.363211 7.399817 8.747861 7.766867 5.879751 44 H 7.109320 2.106054 2.153127 11.815308 5.000953 45 H 4.119031 8.312106 9.931711 5.643785 7.164693 46 H 2.457035 5.730457 7.888755 5.664870 4.831870 47 H 5.859347 9.679996 11.443506 3.498817 8.942890 48 H 4.855039 7.596817 9.742407 3.503369 7.229707 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175927 3.117801 1.398045 3.853120 4.508253 17 C 3.587690 3.661122 1.400493 3.653434 4.948149 18 C 3.693383 4.463464 5.945569 4.303656 2.231895 19 C 4.457544 4.424162 2.458007 4.874756 5.847797 20 C 4.763359 4.828568 2.447246 4.711100 6.200494 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628204 6.237232 4.770225 2.452578 23 C 5.091761 5.111416 2.804633 5.212387 6.554950 24 C 4.958616 5.569069 7.078230 5.360965 3.596195 25 C 5.686903 3.496407 4.291716 6.627776 6.184760 26 C 6.194853 6.717958 8.379649 6.637382 4.749030 27 C 5.235701 5.800071 7.084980 5.411792 4.131518 28 C 7.387084 7.837552 9.481630 7.716451 5.997692 29 C 6.600335 7.063856 8.354746 6.686937 5.520033 30 C 7.569652 7.996591 9.478830 7.745892 6.328445 31 C 8.946677 9.316520 10.778637 9.055795 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782073 1.089290 2.839058 4.260863 3.141261 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761006 3.798055 3.772361 39 H 3.776800 3.894178 2.133264 3.661267 4.979689 40 H 5.166471 5.106203 3.433351 5.650706 6.483474 41 H 5.647086 5.736936 3.432412 5.415956 7.060477 42 H 5.131156 2.887205 3.962614 6.447266 5.649761 43 H 4.968757 5.514321 7.241447 5.806996 3.512378 44 H 6.537302 4.480264 5.094927 7.347582 7.024065 45 H 6.384089 6.907954 8.652036 6.940989 4.881741 46 H 4.579950 5.191975 6.236118 4.654886 3.720346 47 H 8.327716 8.744604 10.467182 8.689968 6.895537 48 H 7.060013 7.484300 8.597901 7.016961 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867358 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202424 2.429777 0.000000 21 C 3.805970 4.352052 6.840913 4.573870 5.043302 22 C 6.693523 7.347581 1.374771 8.044520 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846112 1.474391 9.299760 9.217421 25 C 4.956722 4.416597 7.272378 5.641803 5.158808 26 C 9.162218 9.209601 2.517896 10.531432 10.576826 27 C 8.138301 7.622362 2.489576 9.448141 8.999703 28 C 10.356827 10.203584 3.790191 11.719904 11.585262 29 C 9.459661 8.791331 3.771811 10.753246 10.159604 30 C 10.498892 10.024477 4.287609 11.829377 11.404255 31 C 11.845393 11.243224 5.719867 13.162131 12.614290 32 H 2.750435 3.860000 4.323019 3.979185 4.826948 33 H 4.150023 4.513186 3.632500 5.486134 5.771245 34 H 2.901649 4.138217 4.797318 4.180587 5.133441 35 H 4.585686 3.871394 4.122719 5.609733 5.026205 36 H 3.396505 3.027141 5.370723 4.181598 3.873810 37 H 4.567152 4.653690 4.315413 5.530937 5.601409 38 H 4.050256 2.937788 4.959918 5.113317 4.262218 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168398 8.976611 3.404551 1.083821 42 H 3.727553 4.830873 7.113646 4.420537 5.399411 43 H 7.614364 8.389062 2.218597 8.953254 9.637652 44 H 5.848147 4.977503 7.979144 6.432620 5.630212 45 H 9.289890 9.603793 2.749821 10.659564 10.943628 46 H 7.373702 6.661036 2.676363 8.640323 8.028294 47 H 11.289499 11.234499 4.665269 12.660533 12.614377 48 H 9.794320 8.868653 4.638838 11.035012 10.205900 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118679 8.891062 0.000000 24 C 7.808638 2.546142 9.845985 0.000000 25 C 2.096542 7.723283 5.706250 7.934618 0.000000 26 C 8.868903 3.039610 11.152164 1.406588 9.066577 27 C 7.936450 3.785973 9.804179 1.406209 7.702212 28 C 9.889238 4.425659 12.257749 2.431607 9.869664 29 C 9.059493 4.970884 11.040488 2.431449 8.628067 30 C 9.982954 5.237014 12.215376 2.813406 9.676559 31 C 11.200053 6.645680 13.488126 4.245679 10.739961 32 H 4.987355 4.229478 4.849479 5.704778 6.083194 33 H 3.211531 3.872677 6.152167 4.639158 3.882418 34 H 2.657685 4.647859 5.123992 6.047188 4.151559 35 H 6.444108 4.884759 5.766847 4.929723 6.572526 36 H 6.206066 5.795438 4.357346 6.425139 6.646281 37 H 7.052038 4.632484 5.965932 5.385465 7.644047 38 H 3.708981 5.719581 5.165679 5.633067 3.180315 39 H 4.731567 7.338953 3.378339 7.478501 4.354880 40 H 5.081558 8.537156 2.164755 10.008282 6.384886 41 H 5.827947 9.486183 2.145993 9.897106 5.629573 42 H 1.080824 6.995114 5.199189 8.199058 3.155421 43 H 7.676025 1.079824 9.863065 2.953294 8.538017 44 H 3.141000 8.543578 6.308612 8.499112 1.081058 45 H 9.046954 2.742925 11.397139 2.166785 9.472260 46 H 7.318743 4.048894 8.898942 2.148982 6.977413 47 H 10.750849 5.085910 13.248461 3.414307 10.791192 48 H 9.363731 5.911746 11.191090 3.414182 8.700794 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432274 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737449 4.919933 6.828968 6.155818 7.016900 34 H 7.088865 6.485728 8.300277 7.790076 8.618196 35 H 6.265279 4.727595 7.209814 5.916482 7.067703 36 H 7.719059 6.400107 8.782355 7.643936 8.757381 37 H 6.542035 5.591757 7.647037 6.848295 7.788458 38 H 6.968466 5.261107 7.813464 6.331197 7.543014 39 H 8.871370 7.075474 9.757760 8.151969 9.444723 40 H 11.180748 10.266061 12.418304 11.598645 12.618270 41 H 11.281335 9.550899 12.218193 10.634141 11.930890 42 H 9.191284 8.490183 10.293103 9.670365 10.518893 43 H 2.930772 4.329798 4.270005 5.333144 5.316474 44 H 9.628202 8.115883 10.317738 8.917090 9.997339 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977625 2.631077 1.779307 0.000000 35 H 8.313088 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558130 1.775899 37 H 9.103280 2.482566 4.865172 4.903080 1.774250 38 H 8.706561 4.050764 2.605249 3.473452 3.495096 39 H 10.594626 4.317733 4.553260 4.597393 3.562725 40 H 13.977864 4.505860 6.160833 4.659633 6.480032 41 H 13.078840 5.804859 6.626886 6.134027 5.586661 42 H 11.782964 4.949543 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723460 5.438741 5.937392 44 H 10.961322 7.016726 4.777739 5.204023 7.174053 45 H 4.590678 6.867139 5.949215 7.117103 6.727761 46 H 4.607560 5.584858 4.428643 5.976760 3.873335 47 H 2.679847 8.980374 7.719572 9.141891 8.228059 48 H 2.681615 8.062938 6.639382 8.306992 6.133091 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170386 4.718245 2.451176 0.000000 40 H 4.986715 6.178162 6.089543 4.956700 0.000000 41 H 4.538087 6.305109 4.812207 2.502809 4.302947 42 H 6.468260 7.227327 4.536301 5.386981 4.711025 43 H 6.827229 5.587350 6.720145 8.402116 9.377409 44 H 7.336349 8.394759 3.707971 4.753268 7.210391 45 H 8.027528 6.749961 7.501747 9.376935 11.219744 46 H 5.571623 4.981962 4.346261 6.057621 9.511350 47 H 9.767195 8.559507 8.845135 10.815278 13.320741 48 H 7.890357 7.263281 6.407501 8.122917 11.938899 41 42 43 44 45 41 H 0.000000 42 H 6.272909 0.000000 43 H 10.532545 7.670423 0.000000 44 H 5.916968 4.170808 9.359752 0.000000 45 H 11.718431 9.246638 2.269484 10.116193 0.000000 46 H 8.533429 7.937061 4.799439 7.367548 4.300682 47 H 13.268794 11.107422 4.719931 11.245498 2.456074 48 H 10.577508 10.065133 6.354234 8.869400 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062393114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 428. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001172 -0.000000738 2 9 0.000000084 -0.000001180 -0.000000039 3 9 0.000000098 0.000000013 -0.000000079 4 8 -0.000000243 0.000000380 0.000000284 5 7 -0.000000017 -0.000000672 0.000001126 6 7 0.000000072 0.000000054 -0.000000466 7 7 -0.000000452 0.000000104 0.000001637 8 7 -0.000000227 -0.000000553 0.000001816 9 7 -0.000000195 0.000001510 0.000000071 10 6 0.000000047 -0.000000033 0.000000029 11 6 0.000000159 -0.000000210 -0.000000651 12 6 -0.000000036 -0.000000484 0.000000497 13 6 0.000000097 -0.000000053 -0.000000101 14 6 0.000000206 0.000000395 -0.000001047 15 6 0.000000233 -0.000000347 -0.000000740 16 6 0.000000003 -0.000000531 -0.000000450 17 6 -0.000000046 0.000000469 0.000000172 18 6 0.000000115 -0.000000340 -0.000000632 19 6 0.000000105 -0.000000576 -0.000000150 20 6 -0.000000045 0.000000505 0.000000091 21 6 -0.000000129 -0.000000983 0.000001407 22 6 0.000000233 -0.000000763 -0.000000716 23 6 -0.000000053 -0.000000044 -0.000000093 24 6 0.000000062 0.000000114 -0.000000428 25 6 -0.000000432 0.000000137 0.000001709 26 6 0.000000056 -0.000000121 -0.000000500 27 6 -0.000000088 0.000000711 -0.000000155 28 6 0.000000063 0.000000208 -0.000000298 29 6 -0.000000217 0.000001095 -0.000000133 30 6 -0.000000065 0.000000835 -0.000000137 31 6 0.000000011 0.000001264 -0.000000094 32 1 0.000000268 -0.000000608 -0.000000819 33 1 -0.000000037 -0.000000553 0.000000535 34 1 0.000000116 -0.000001010 0.000000300 35 1 0.000000098 0.000000751 -0.000000928 36 1 0.000000170 0.000000458 -0.000001085 37 1 0.000000287 0.000000231 -0.000001534 38 1 -0.000000253 0.000000428 0.000000670 39 1 -0.000000112 0.000000920 0.000000192 40 1 0.000000162 -0.000000983 -0.000000304 41 1 -0.000000134 0.000000928 0.000000165 42 1 -0.000000099 -0.000001379 0.000001303 43 1 0.000000277 -0.000001148 -0.000000754 44 1 -0.000000473 0.000000288 0.000002244 45 1 0.000000196 -0.000000590 -0.000000669 46 1 -0.000000063 0.000000915 -0.000000131 47 1 0.000000098 0.000000050 -0.000000444 48 1 -0.000000176 0.000001570 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000467 RMS 0.000000070 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 2.32D-11 DEPred=-8.52D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.69153086D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -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 0.000165 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.131746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798311 2.573602 2 9 0 -3.572336 -1.095909 1.759670 3 9 0 -7.055158 -1.116412 -1.391843 4 8 0 -0.881663 0.251764 -1.296559 5 7 0 -2.100865 2.061815 0.695099 6 7 0 1.546230 -1.029833 0.246299 7 7 0 -1.783322 2.763935 -0.428287 8 7 0 -3.431124 3.812779 0.715476 9 7 0 8.647339 1.037874 -1.643450 10 6 0 -1.568007 -0.225721 -0.156625 11 6 0 -0.895568 -1.586823 0.253548 12 6 0 -1.421193 0.808183 0.996143 13 6 0 -3.056806 -0.467989 -0.479436 14 6 0 -0.814544 -2.554461 -0.941463 15 6 0 0.474557 -1.415533 0.869732 16 6 0 -3.985494 -0.887743 0.477578 17 6 0 -3.549148 -0.280413 -1.777048 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327563 -1.112584 0.206098 20 6 0 -4.888642 -0.493085 -2.102015 21 6 0 -3.084931 2.704287 1.356076 22 6 0 2.416299 -1.385617 2.367691 23 6 0 -5.756776 -0.905729 -1.099527 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611852 3.799155 -0.368149 26 6 0 5.139254 -0.614025 1.258911 27 6 0 4.010805 -0.107275 -0.819308 28 6 0 6.345904 -0.201176 0.711863 29 6 0 5.213343 0.307445 -1.376605 30 6 0 6.392704 0.264629 -0.614120 31 6 0 7.636224 0.691121 -1.182602 32 1 0 -1.540982 -2.026098 1.019285 33 1 0 -0.359509 1.019335 1.139407 34 1 0 -1.841213 0.425659 1.925557 35 1 0 -0.158879 -2.148441 -1.712435 36 1 0 -1.805013 -2.721183 -1.371812 37 1 0 -0.415311 -3.518360 -0.614472 38 1 0 -1.052803 1.212435 -1.364467 39 1 0 -2.850134 0.033513 -2.542589 40 1 0 -6.007882 -1.435812 0.984249 41 1 0 -5.258270 -0.344635 -3.109987 42 1 0 -3.504673 2.338149 2.282326 43 1 0 3.104593 -1.445408 3.197569 44 1 0 -2.617162 4.566073 -1.130052 45 1 0 5.127253 -0.977133 2.280969 46 1 0 3.098134 -0.075148 -1.402095 47 1 0 7.255170 -0.238640 1.301733 48 1 0 5.246831 0.666010 -2.399659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457591 0.000000 3 F 8.784498 4.697073 0.000000 4 O 4.674959 4.289111 6.324003 0.000000 5 N 5.155353 3.642768 6.245116 2.954563 0.000000 6 N 2.575860 5.338012 8.756419 3.149217 4.802188 7 N 6.021770 4.783945 6.616478 2.806758 1.362279 8 N 7.242196 5.020508 6.470806 4.819633 2.199063 9 N 9.388163 12.862920 15.851582 9.567664 11.047224 10 C 3.913735 2.906329 5.694551 1.413687 2.498438 11 C 2.854354 3.110384 6.392898 2.404875 3.867850 12 C 3.743285 2.972534 6.414679 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432484 2.948434 14 C 3.922590 4.126609 6.419976 2.829399 5.063888 15 C 1.768500 4.155899 7.867706 3.051562 4.330732 16 C 5.261373 1.363008 3.601369 3.752306 3.506998 17 C 6.304470 3.629593 3.624828 2.762165 3.700685 18 C 2.554217 6.269540 10.021437 4.438876 5.672147 19 C 6.561753 2.344075 2.353298 4.887274 4.552749 20 C 7.443159 4.124157 2.363614 4.154448 4.703517 21 C 6.040741 3.852525 6.157231 4.231517 1.348350 22 C 1.725421 6.026390 10.193874 5.194642 5.923439 23 C 7.528239 3.603187 1.347453 5.014513 5.039116 24 C 4.000363 7.645598 11.182515 5.224098 6.603763 25 C 7.163254 5.423264 6.704753 4.054563 2.099989 26 C 4.729097 8.739266 12.489298 6.597838 7.739336 27 C 4.998041 8.070474 11.126621 4.928786 6.659646 28 C 6.106560 10.013487 13.596017 7.515094 8.744673 29 C 6.318789 9.433651 12.350858 6.095786 7.801756 30 C 6.798241 10.333826 13.540942 7.306319 8.779786 31 C 8.226542 11.725283 14.803636 8.529972 10.010767 32 H 2.780860 2.353682 6.086641 3.314587 4.138792 33 H 3.351894 3.896311 7.469963 2.606864 2.077617 34 H 3.478416 2.310730 6.369328 3.366453 2.063602 35 H 4.396071 4.981468 6.980439 2.540935 5.224345 36 H 4.792161 3.946026 5.489964 3.113944 5.218881 37 H 3.806426 4.633748 7.103606 3.859606 5.974481 38 H 5.276012 4.629982 6.438364 0.978157 2.462051 39 H 6.520608 4.506284 4.508743 2.339893 3.893332 40 H 6.955280 2.578506 2.616222 5.859020 5.251836 41 H 8.399981 5.207719 2.603164 4.774819 5.498990 42 H 5.943784 3.474263 6.167613 4.903224 2.136897 43 H 2.457794 6.838939 11.153092 6.242421 6.757200 44 H 8.098450 6.428133 7.214913 4.653272 3.141504 45 H 4.459626 8.716003 12.724782 7.100420 7.999742 46 H 4.926663 7.452105 10.206550 3.994595 5.999535 47 H 6.805867 10.871039 14.588053 8.555681 9.653781 48 H 7.141062 9.908687 12.471232 6.240743 8.094098 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960249 2.263519 0.000000 9 N 7.633631 10.642115 12.615622 0.000000 10 C 3.241514 3.009685 4.532245 10.400030 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411319 1.555438 13 C 4.693645 3.474149 4.460145 11.857891 1.542538 14 C 3.050987 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538379 4.359462 4.739074 12.953580 2.585484 17 C 5.533393 3.768999 4.793832 12.268253 2.560016 18 C 1.384441 6.012511 7.770598 6.883894 4.468700 19 C 6.874409 5.290699 5.302372 14.259846 3.879737 20 C 6.870972 4.801308 5.348184 13.630001 3.857804 21 C 6.051686 2.209456 1.326262 12.223758 3.629638 22 C 2.320325 6.532465 7.996593 7.796693 4.857183 23 C 7.427015 5.450261 5.564819 14.544827 4.347098 24 C 2.462241 6.700523 8.589656 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662781 4.163410 26 C 3.756076 7.885386 9.661433 4.843463 6.865994 27 C 2.839149 6.478322 8.550128 4.846445 5.619281 28 C 4.892882 8.727894 10.568922 3.518430 7.961461 29 C 4.227275 7.475758 9.559862 3.520947 6.910812 30 C 5.089623 8.551518 10.529235 2.596307 7.988908 31 C 6.487794 9.674368 11.654769 1.164033 9.306508 32 H 3.334805 5.009851 6.144706 10.967222 2.150547 33 H 2.937443 2.743818 4.173471 9.426980 2.165717 34 H 4.051312 3.318353 3.932518 11.096051 2.198731 35 H 2.827599 5.330974 7.220698 9.365193 2.846584 36 H 4.087759 5.565719 7.049373 11.111074 2.785711 37 H 3.283494 6.432212 8.038002 10.195573 3.518495 38 H 3.791742 1.953776 4.091987 9.705724 1.947463 39 H 5.313814 3.614355 5.023483 11.576230 2.721007 40 H 7.600920 6.122094 5.853172 15.093026 4.741139 41 H 7.618094 5.378660 5.937736 14.050908 4.728057 42 H 6.403150 3.239100 2.152896 12.836427 4.033929 43 H 3.363211 7.399805 8.747851 7.766865 5.879748 44 H 7.109314 2.106054 2.153128 11.815277 5.000957 45 H 4.119027 8.312142 9.931759 5.643786 7.164704 46 H 2.457038 5.730384 7.888681 5.664870 4.831846 47 H 5.859345 9.680018 11.443538 3.498818 8.942898 48 H 4.855042 7.596752 9.742336 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853122 4.508259 17 C 3.587689 3.661123 1.400493 3.653431 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457549 4.424167 2.458007 4.874756 5.847803 20 C 4.763359 4.828570 2.447246 4.711097 6.200492 21 C 4.941913 2.548094 3.665137 6.171529 5.466206 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091763 5.111420 2.804633 5.212385 6.554952 24 C 4.958615 5.569067 7.078228 5.360963 3.596194 25 C 5.686906 3.496408 4.291723 6.627778 6.184759 26 C 6.194850 6.717975 8.379653 6.637368 4.749028 27 C 5.235702 5.800046 7.084967 5.411806 4.131518 28 C 7.387082 7.837564 9.481632 7.716440 5.997690 29 C 6.600336 7.063833 8.354734 6.686948 5.520033 30 C 7.569651 7.996585 9.478824 7.745892 6.328445 31 C 8.946677 9.316514 10.778631 9.055796 7.742063 32 H 1.093561 2.836906 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839061 4.260864 3.141264 35 H 2.173296 4.203744 3.569620 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453359 37 H 2.171391 4.724919 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761002 3.798053 3.772359 39 H 3.776797 3.894177 2.133264 3.661262 4.979683 40 H 5.166477 5.106209 3.433352 5.650708 6.483482 41 H 5.647084 5.736937 3.432412 5.415951 7.060474 42 H 5.131157 2.887205 3.962616 6.447266 5.649763 43 H 4.968757 5.514316 7.241447 5.806998 3.512379 44 H 6.537305 4.480266 5.094935 7.347585 7.024064 45 H 6.384084 6.907986 8.652046 6.940964 4.881737 46 H 4.579953 5.191930 6.236097 4.654914 3.720347 47 H 8.327713 8.744627 10.467188 8.689950 6.895535 48 H 7.060016 7.484265 8.597883 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867351 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202419 2.429777 0.000000 21 C 3.805976 4.352057 6.840912 4.573878 5.043309 22 C 6.693531 7.347578 1.374771 8.044529 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943456 7.846103 1.474391 9.299762 9.217412 25 C 4.956729 4.416605 7.272371 5.641811 5.158817 26 C 9.162228 9.209597 2.517896 10.531441 10.576822 27 C 8.138295 7.622344 2.489575 9.448134 8.999687 28 C 10.356835 10.203578 3.790191 11.719910 11.585256 29 C 9.459654 8.791312 3.771811 10.753238 10.159585 30 C 10.498893 10.024464 4.287608 11.829376 11.404242 31 C 11.845393 11.243211 5.719866 13.162129 12.614275 32 H 2.750443 3.860003 4.323019 3.979193 4.826953 33 H 4.150028 4.513186 3.632498 5.486138 5.771246 34 H 2.901656 4.138219 4.797321 4.180595 5.133445 35 H 4.585684 3.871386 4.122718 5.609730 5.026195 36 H 3.396504 3.027140 5.370722 4.181596 3.873808 37 H 4.567157 4.653688 4.315410 5.530941 5.601408 38 H 4.050254 2.937781 4.959914 5.113313 4.262211 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677659 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727557 4.830876 7.113647 4.420544 5.399417 43 H 7.614372 8.389058 2.218597 8.953264 9.637651 44 H 5.848155 4.977512 7.979135 6.432629 5.630223 45 H 9.289906 9.603793 2.749820 10.659579 10.943629 46 H 7.373687 6.661012 2.676362 8.640309 8.028272 47 H 11.289512 11.234497 4.665268 12.660544 12.614373 48 H 9.794307 8.868630 4.638838 11.034998 10.205876 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118688 8.891066 0.000000 24 C 7.808634 2.546142 9.845982 0.000000 25 C 2.096543 7.723276 5.706260 7.934607 0.000000 26 C 8.868926 3.039611 11.152166 1.406588 9.066594 27 C 7.936413 3.785970 9.804168 1.406209 7.702164 28 C 9.889255 4.425659 12.257748 2.431607 9.869674 29 C 9.059456 4.970882 11.040475 2.431449 8.628018 30 C 9.982943 5.237013 12.215368 2.813405 9.676538 31 C 11.200040 6.645679 13.488117 4.245679 10.739938 32 H 4.987359 4.229479 4.849486 5.704778 6.083199 33 H 3.211532 3.872672 6.152170 4.639156 3.882418 34 H 2.657685 4.647861 5.123999 6.047190 4.151560 35 H 6.444107 4.884759 5.766840 4.929722 6.572525 36 H 6.206069 5.795438 4.357343 6.425138 6.646287 37 H 7.052040 4.632484 5.965934 5.385462 7.644050 38 H 3.708979 5.719577 5.165673 5.633061 3.180315 39 H 4.731570 7.338944 3.378339 7.478487 4.354886 40 H 5.081566 8.537169 2.164755 10.008288 6.384894 41 H 5.827954 9.486180 2.145993 9.897094 5.629582 42 H 1.080824 6.995115 5.199197 8.199058 3.155422 43 H 7.676019 1.079824 9.863070 2.953293 8.538005 44 H 3.141001 8.543568 6.308623 8.499099 1.081058 45 H 9.047002 2.742927 11.397146 2.166785 9.472302 46 H 7.318678 4.048891 8.898924 2.148982 6.977335 47 H 10.750882 5.085911 13.248464 3.414307 10.791219 48 H 9.363673 5.911744 11.191071 3.414182 8.700720 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155050 8.101099 7.537016 8.417767 33 H 5.737468 4.919904 6.828982 6.155792 7.016895 34 H 7.088884 6.485709 8.300292 7.790058 8.618194 35 H 6.265265 4.727610 7.209803 5.916496 7.067703 36 H 7.719046 6.400119 8.782345 7.643948 8.757382 37 H 6.542012 5.591777 7.647019 6.848312 7.788458 38 H 6.968475 5.261080 7.813470 6.331172 7.543005 39 H 8.871360 7.075451 9.757748 8.151946 9.444705 40 H 11.180761 10.266056 12.418314 11.598640 12.618272 41 H 11.281327 9.550879 12.218181 10.634119 11.930873 42 H 9.191311 8.490150 10.293124 9.670333 10.518886 43 H 2.930774 4.329795 4.270005 5.333140 5.316472 44 H 9.628216 8.115830 10.317745 8.917034 9.997314 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332538 3.268787 0.000000 34 H 9.977622 2.631079 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040746 2.504036 4.731509 4.558131 1.775899 37 H 9.103281 2.482567 4.865170 4.903083 1.774249 38 H 8.706551 4.050764 2.605250 3.473452 3.495092 39 H 10.594608 4.317733 4.553257 4.597393 3.562714 40 H 13.977865 4.505869 6.160839 4.659642 6.480030 41 H 13.078821 5.804862 6.626886 6.134030 5.586649 42 H 11.782955 4.949546 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723451 5.438740 5.937394 44 H 10.961293 7.016732 4.777739 5.204025 7.174052 45 H 4.590679 6.867134 5.949252 7.117138 6.727735 46 H 4.607560 5.584862 4.428591 5.976723 3.873369 47 H 2.679847 8.980371 7.719597 9.141916 8.228041 48 H 2.681615 8.062941 6.639342 8.306962 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832113 0.000000 39 H 3.170386 4.718241 2.451168 0.000000 40 H 4.986713 6.178168 6.089539 4.956700 0.000000 41 H 4.538084 6.305107 4.812198 2.502809 4.302947 42 H 6.468262 7.227330 4.536298 5.386982 4.711033 43 H 6.827231 5.587353 6.720137 8.402106 9.377423 44 H 7.336357 8.394762 3.707972 4.753276 7.210400 45 H 8.027505 6.749921 7.501767 9.376930 11.219763 46 H 5.571649 4.982003 4.346212 6.057592 9.511339 47 H 9.767178 8.559479 8.845149 10.815269 13.320756 48 H 7.890377 7.263312 6.407463 8.122889 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532541 7.670422 0.000000 44 H 5.916979 4.170809 9.359737 0.000000 45 H 11.718427 9.246689 2.269492 10.116232 0.000000 46 H 8.533404 7.937003 4.799434 7.367465 4.300682 47 H 13.268785 11.107458 4.719934 11.245523 2.456075 48 H 10.577481 10.065081 6.354230 8.869316 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061138410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1107. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3379 1650. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2872 1676. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000304 -0.000001026 -0.000000884 2 9 0.000000310 -0.000001058 -0.000000462 3 9 0.000000004 -0.000000012 -0.000000110 4 8 0.000000075 0.000000609 0.000000080 5 7 -0.000000318 -0.000000370 0.000001081 6 7 0.000000182 0.000000010 -0.000000554 7 7 -0.000000009 0.000000019 0.000000955 8 7 -0.000000311 -0.000000795 0.000002034 9 7 -0.000000238 0.000001494 0.000000095 10 6 0.000000009 -0.000000122 0.000000007 11 6 0.000000129 -0.000000174 -0.000000621 12 6 -0.000000007 -0.000000744 0.000000453 13 6 -0.000000003 -0.000000047 0.000000138 14 6 0.000000136 0.000000293 -0.000001088 15 6 0.000000069 -0.000000369 -0.000000450 16 6 0.000000092 -0.000000645 0.000000176 17 6 -0.000000166 0.000000507 -0.000000091 18 6 0.000000154 -0.000000161 -0.000000438 19 6 0.000000088 -0.000000565 -0.000000242 20 6 -0.000000137 0.000000503 0.000000068 21 6 -0.000000360 -0.000000654 0.000001466 22 6 0.000000238 -0.000000949 -0.000000709 23 6 0.000000053 0.000000002 -0.000000073 24 6 0.000000077 0.000000124 -0.000000390 25 6 -0.000000399 -0.000000274 0.000002204 26 6 0.000000116 -0.000000112 -0.000000488 27 6 -0.000000032 0.000000717 -0.000000232 28 6 0.000000005 0.000000223 -0.000000292 29 6 -0.000000126 0.000001076 -0.000000120 30 6 -0.000000131 0.000000831 -0.000000155 31 6 0.000000032 0.000001267 -0.000000117 32 1 0.000000159 -0.000000595 -0.000000758 33 1 -0.000000022 -0.000000540 0.000000508 34 1 -0.000000034 -0.000001077 0.000000383 35 1 0.000000103 0.000000771 -0.000000918 36 1 0.000000142 0.000000449 -0.000001110 37 1 0.000000262 0.000000243 -0.000001512 38 1 -0.000000129 0.000000647 0.000000632 39 1 -0.000000154 0.000000866 0.000000204 40 1 0.000000194 -0.000000983 -0.000000296 41 1 -0.000000127 0.000000939 0.000000152 42 1 -0.000000090 -0.000001322 0.000001244 43 1 0.000000281 -0.000001191 -0.000000798 44 1 -0.000000458 0.000000229 0.000002242 45 1 0.000000201 -0.000000546 -0.000000661 46 1 -0.000000081 0.000000895 -0.000000180 47 1 0.000000100 0.000000079 -0.000000420 48 1 -0.000000185 0.000001538 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000081 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.09D-11 DEPred=-1.13D-11 R=-2.73D+00 Trust test=-2.73D+00 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.04791678D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 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A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 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D85 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D86 -3.13664 -0.00000 0.00000 -0.00001 -0.00001 -3.13665 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05833 -0.00000 0.00000 -0.00007 -0.00007 -3.05840 D90 0.08418 -0.00000 0.00000 -0.00007 -0.00007 0.08411 D91 0.08755 -0.00000 0.00000 -0.00008 -0.00008 0.08747 D92 -3.05312 -0.00000 0.00000 -0.00008 -0.00008 -3.05320 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13688 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13324 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14002 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.248273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798327 2.573585 2 9 0 -3.572319 -1.095920 1.759664 3 9 0 -7.055163 -1.116402 -1.391825 4 8 0 -0.881665 0.251778 -1.296566 5 7 0 -2.100868 2.061812 0.695109 6 7 0 1.546232 -1.029830 0.246291 7 7 0 -1.783332 2.763939 -0.428276 8 7 0 -3.431134 3.812770 0.715500 9 7 0 8.647352 1.037856 -1.643443 10 6 0 -1.568006 -0.225715 -0.156633 11 6 0 -0.895566 -1.586820 0.253531 12 6 0 -1.421192 0.808180 0.996142 13 6 0 -3.056807 -0.467982 -0.479440 14 6 0 -0.814543 -2.554451 -0.941486 15 6 0 0.474558 -1.415534 0.869719 16 6 0 -3.985487 -0.887745 0.477578 17 6 0 -3.549157 -0.280398 -1.777047 18 6 0 2.658456 -1.001098 1.070189 19 6 0 -5.327559 -1.112585 0.206105 20 6 0 -4.888653 -0.493069 -2.102007 21 6 0 -3.084934 2.704277 1.356093 22 6 0 2.416297 -1.385634 2.367681 23 6 0 -5.756780 -0.905721 -1.099516 24 6 0 3.951665 -0.572755 0.506307 25 6 0 -2.611866 3.799155 -0.368127 26 6 0 5.139242 -0.613954 1.258939 27 6 0 4.010826 -0.107347 -0.819333 28 6 0 6.345893 -0.201109 0.711893 29 6 0 5.213365 0.307368 -1.376628 30 6 0 6.392711 0.264621 -0.614116 31 6 0 7.636234 0.691108 -1.182597 32 1 0 -1.540981 -2.026100 1.019264 33 1 0 -0.359508 1.019334 1.139405 34 1 0 -1.841209 0.425648 1.925554 35 1 0 -0.158875 -2.148427 -1.712455 36 1 0 -1.805012 -2.721167 -1.371838 37 1 0 -0.415313 -3.518353 -0.614500 38 1 0 -1.052803 1.212451 -1.364465 39 1 0 -2.850148 0.033534 -2.542590 40 1 0 -6.007871 -1.435819 0.984258 41 1 0 -5.258287 -0.344612 -3.109975 42 1 0 -3.504672 2.338132 2.282343 43 1 0 3.104590 -1.445440 3.197558 44 1 0 -2.617182 4.566076 -1.130027 45 1 0 5.127227 -0.976997 2.281019 46 1 0 3.098165 -0.075272 -1.402141 47 1 0 7.255147 -0.238517 1.301785 48 1 0 5.246867 0.665876 -2.399702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457571 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674964 4.289109 6.324008 0.000000 5 N 5.155354 3.642763 6.245108 2.954563 0.000000 6 N 2.575860 5.337999 8.756422 3.149224 4.802190 7 N 6.021774 4.783939 6.616470 2.806756 1.362279 8 N 7.242195 5.020503 6.470791 4.819633 2.199063 9 N 9.388165 12.862912 15.851597 9.567675 11.047242 10 C 3.913736 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110374 6.392896 2.404877 3.867849 12 C 3.743286 2.972527 6.414674 2.420162 1.457454 13 C 5.060675 2.381942 4.152078 2.432486 2.948430 14 C 3.922589 4.126604 6.419979 2.829400 5.063887 15 C 1.768499 4.155885 7.867704 3.051567 4.330733 16 C 5.261361 1.363008 3.601369 3.752307 3.506992 17 C 6.304470 3.629592 3.624828 2.762170 3.700681 18 C 2.554217 6.269524 10.021438 4.438884 5.672149 19 C 6.561739 2.344076 2.353298 4.887277 4.552741 20 C 7.443155 4.124157 2.363614 4.154454 4.703511 21 C 6.040740 3.852520 6.157220 4.231518 1.348350 22 C 1.725420 6.026371 10.193868 5.194649 5.923442 23 C 7.528230 3.603187 1.347453 5.014517 5.039109 24 C 4.000363 7.645584 11.182519 5.224106 6.603768 25 C 7.163256 5.423258 6.704741 4.054562 2.099988 26 C 4.729097 8.739240 12.489296 6.597834 7.739303 27 C 4.998043 8.070476 11.126637 4.928812 6.659699 28 C 6.106560 10.013464 13.596018 7.515092 8.744649 29 C 6.318790 9.433653 12.350876 6.095810 7.801806 30 C 6.798242 10.333816 13.540952 7.306330 8.779798 31 C 8.226544 11.725274 14.803649 8.529983 10.010783 32 H 2.780858 2.353670 6.086633 3.314588 4.138789 33 H 3.351900 3.896303 7.469959 2.606864 2.077618 34 H 3.478413 2.310721 6.369320 3.366454 2.063602 35 H 4.396069 4.981464 6.980449 2.540939 5.224348 36 H 4.792160 3.946025 5.489969 3.113942 5.218878 37 H 3.806425 4.633738 7.103605 3.859609 5.974480 38 H 5.276015 4.629981 6.438372 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339900 3.893331 40 H 6.955262 2.578507 2.616222 5.859021 5.251828 41 H 8.399979 5.207719 2.603164 4.774825 5.498984 42 H 5.943779 3.474260 6.167601 4.903226 2.136897 43 H 2.457793 6.838920 11.153085 6.242430 6.757209 44 H 8.098453 6.428126 7.214900 4.653270 3.141503 45 H 4.459626 8.715966 12.724773 7.100407 7.999677 46 H 4.926665 7.452121 10.206573 3.994641 5.999628 47 H 6.805867 10.871009 14.588050 8.555672 9.653735 48 H 7.141063 9.908698 12.471258 6.240776 8.094177 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642140 12.615649 0.000000 10 C 3.241516 3.009682 4.532243 10.400037 0.000000 11 C 2.504530 4.492447 5.983150 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411327 1.555437 13 C 4.693647 3.474143 4.460139 11.857900 1.542538 14 C 3.050990 5.430212 7.080512 10.145189 2.570352 15 C 1.298427 4.924515 6.527893 8.895485 2.577040 16 C 5.538375 4.359455 4.739067 12.953582 2.585483 17 C 5.533401 3.768993 4.793823 12.268271 2.560018 18 C 1.384441 6.012519 7.770602 6.883895 4.468702 19 C 6.874406 5.290692 5.302361 14.259851 3.879736 20 C 6.870980 4.801301 5.348173 13.630020 3.857805 21 C 6.051687 2.209457 1.326262 12.223777 3.629637 22 C 2.320325 6.532474 7.996597 7.796696 4.857185 23 C 7.427017 5.450253 5.564806 14.544840 4.347098 24 C 2.462242 6.700534 8.589664 5.409710 5.570161 25 C 6.402061 1.327313 1.358541 11.662812 4.163407 26 C 3.756078 7.885358 9.661395 4.843463 6.865984 27 C 2.839146 6.478385 8.550193 4.846445 5.619301 28 C 4.892884 8.727875 10.568894 3.518430 7.961454 29 C 4.227272 7.475820 9.559928 3.520947 6.910830 30 C 5.089623 8.551538 10.529254 2.596307 7.988914 31 C 6.487794 9.674392 11.654793 1.164033 9.306514 32 H 3.334805 5.009847 6.144701 10.967222 2.150546 33 H 2.937443 2.743819 4.173472 9.426988 2.165717 34 H 4.051308 3.318353 3.932517 11.096056 2.198730 35 H 2.827602 5.330976 7.220700 9.365191 2.846586 36 H 4.087762 5.565713 7.049368 11.111072 2.785709 37 H 3.283499 6.432211 8.037999 10.195571 3.518495 38 H 3.791747 1.953775 4.091989 9.705737 1.947464 39 H 5.313827 3.614351 5.023477 11.576253 2.721009 40 H 7.600914 6.122087 5.853161 15.093026 4.741137 41 H 7.618105 5.378653 5.937724 14.050934 4.728059 42 H 6.403148 3.239101 2.152896 12.836440 4.033930 43 H 3.363211 7.399819 8.747862 7.766869 5.879752 44 H 7.109321 2.106054 2.153127 11.815315 5.000953 45 H 4.119033 8.312082 9.931680 5.643785 7.164685 46 H 2.457032 5.730493 7.888791 5.664870 4.831882 47 H 5.859348 9.679977 11.443482 3.498818 8.942884 48 H 4.855038 7.596847 9.742439 3.503370 7.229715 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175927 3.117801 1.398046 3.853121 4.508253 17 C 3.587691 3.661122 1.400493 3.653435 4.948149 18 C 3.693383 4.463463 5.945569 4.303657 2.231895 19 C 4.457544 4.424161 2.458007 4.874756 5.847796 20 C 4.763359 4.828568 2.447246 4.711102 6.200495 21 C 4.941911 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628203 6.237231 4.770225 2.452578 23 C 5.091761 5.111415 2.804633 5.212388 6.554950 24 C 4.958616 5.569068 7.078231 5.360966 3.596195 25 C 5.686903 3.496407 4.291716 6.627776 6.184760 26 C 6.194854 6.717947 8.379646 6.637390 4.749031 27 C 5.235700 5.800082 7.084985 5.411785 4.131517 28 C 7.387085 7.837543 9.481628 7.716458 5.997692 29 C 6.600334 7.063866 8.354751 6.686930 5.520032 30 C 7.569652 7.996591 9.478831 7.745892 6.328445 31 C 8.946678 9.316522 10.778639 9.055795 7.742063 32 H 1.093561 2.836905 2.640373 2.156713 2.111292 33 H 2.804313 1.091917 3.479682 4.160421 2.587853 34 H 2.782072 1.089290 2.839058 4.260862 3.141261 35 H 2.173296 4.203744 3.569626 1.090481 2.757896 36 H 2.180747 4.267428 2.727674 1.092715 3.453360 37 H 2.171392 4.724918 4.037386 1.093349 2.723348 38 H 3.237059 2.423141 2.761006 3.798055 3.772362 39 H 3.776801 3.894178 2.133264 3.661268 4.979691 40 H 5.166471 5.106202 3.433351 5.650707 6.483473 41 H 5.647086 5.736936 3.432412 5.415957 7.060478 42 H 5.131156 2.887205 3.962614 6.447266 5.649760 43 H 4.968756 5.514322 7.241447 5.806996 3.512378 44 H 6.537302 4.480264 5.094927 7.347582 7.024066 45 H 6.384092 6.907934 8.652031 6.941003 4.881743 46 H 4.579947 5.191998 6.236127 4.654870 3.720344 47 H 8.327718 8.744590 10.467178 8.689978 6.895538 48 H 7.060012 7.484318 8.597909 7.016949 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867359 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202426 2.429778 0.000000 21 C 3.805969 4.352051 6.840913 4.573868 5.043300 22 C 6.693521 7.347582 1.374771 8.044518 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943452 7.846114 1.474392 9.299760 9.217423 25 C 4.956721 4.416596 7.272378 5.641801 5.158806 26 C 9.162214 9.209600 2.517896 10.531429 10.576826 27 C 8.138305 7.622368 2.489576 9.448145 8.999709 28 C 10.356824 10.203584 3.790191 11.719901 11.585263 29 C 9.459665 8.791336 3.771811 10.753250 10.159609 30 C 10.498893 10.024480 4.287609 11.829378 11.404258 31 C 11.845394 11.243228 5.719867 13.162132 12.614293 32 H 2.750434 3.860000 4.323019 3.979184 4.826948 33 H 4.150023 4.513187 3.632499 5.486133 5.771245 34 H 2.901648 4.138217 4.797316 4.180586 5.133440 35 H 4.585687 3.871397 4.122721 5.609735 5.026208 36 H 3.396506 3.027142 5.370724 4.181600 3.873811 37 H 4.567152 4.653691 4.315415 5.530937 5.601410 38 H 4.050257 2.937788 4.959918 5.113317 4.262219 39 H 3.355468 1.083154 6.668385 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168397 8.976613 3.404551 1.083821 42 H 3.727552 4.830872 7.113644 4.420535 5.399410 43 H 7.614362 8.389063 2.218597 8.953252 9.637653 44 H 5.848146 4.977502 7.979145 6.432619 5.630211 45 H 9.289883 9.603790 2.749821 10.659559 10.943627 46 H 7.373709 6.661045 2.676363 8.640330 8.028302 47 H 11.289494 11.234498 4.665269 12.660529 12.614376 48 H 9.794327 8.868661 4.638838 11.035018 10.205907 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118677 8.891061 0.000000 24 C 7.808637 2.546142 9.845986 0.000000 25 C 2.096542 7.723284 5.706248 7.934619 0.000000 26 C 8.868887 3.039609 11.152162 1.406588 9.066561 27 C 7.936468 3.785973 9.804184 1.406209 7.702233 28 C 9.889225 4.425659 12.257748 2.431607 9.869651 29 C 9.059510 4.970885 11.040492 2.431450 8.628087 30 C 9.982956 5.237015 12.215378 2.813406 9.676562 31 C 11.200056 6.645681 13.488128 4.245680 10.739966 32 H 4.987355 4.229477 4.849478 5.704779 6.083193 33 H 3.211531 3.872678 6.152166 4.639157 3.882418 34 H 2.657685 4.647858 5.123991 6.047187 4.151558 35 H 6.444109 4.884760 5.766849 4.929725 6.572527 36 H 6.206065 5.795438 4.357347 6.425140 6.646281 37 H 7.052037 4.632485 5.965933 5.385467 7.644047 38 H 3.708981 5.719582 5.165680 5.633068 3.180315 39 H 4.731567 7.338954 3.378339 7.478504 4.354879 40 H 5.081556 8.537154 2.164755 10.008281 6.384885 41 H 5.827945 9.486184 2.145993 9.897109 5.629572 42 H 1.080824 6.995112 5.199187 8.199057 3.155421 43 H 7.676025 1.079824 9.863064 2.953295 8.538019 44 H 3.141000 8.543579 6.308611 8.499114 1.081058 45 H 9.046925 2.742924 11.397136 2.166786 9.472231 46 H 7.318775 4.048895 8.898949 2.148982 6.977451 47 H 10.750827 5.085910 13.248459 3.414307 10.791170 48 H 9.363759 5.911747 11.191096 3.414182 8.700828 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832055 6.155047 8.101102 7.537013 8.417767 33 H 5.737435 4.919947 6.828957 6.155829 7.016901 34 H 7.088853 6.485738 8.300268 7.790085 8.618196 35 H 6.265287 4.727586 7.209821 5.916475 7.067703 36 H 7.719066 6.400100 8.782362 7.643930 8.757382 37 H 6.542048 5.591745 7.647048 6.848285 7.788458 38 H 6.968459 5.261119 7.813458 6.331208 7.543016 39 H 8.871370 7.075480 9.757761 8.151975 9.444727 40 H 11.180744 10.266064 12.418301 11.598648 12.618270 41 H 11.281337 9.550905 12.218194 10.634147 11.930894 42 H 9.191268 8.490198 10.293090 9.670380 10.518894 43 H 2.930771 4.329800 4.270005 5.333146 5.316475 44 H 9.628187 8.115905 10.317725 8.917112 9.997343 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332546 3.268789 0.000000 34 H 9.977625 2.631076 1.779307 0.000000 35 H 8.313088 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558130 1.775899 37 H 9.103280 2.482566 4.865172 4.903080 1.774250 38 H 8.706564 4.050764 2.605248 3.473452 3.495097 39 H 10.594631 4.317733 4.553260 4.597393 3.562727 40 H 13.977865 4.505859 6.160832 4.659632 6.480033 41 H 13.078845 5.804858 6.626886 6.134026 5.586664 42 H 11.782966 4.949542 3.596886 2.559688 6.876189 43 H 6.654802 5.163668 4.723461 5.438740 5.937392 44 H 10.961327 7.016726 4.777739 5.204023 7.174054 45 H 4.590678 6.867142 5.949192 7.117083 6.727775 46 H 4.607560 5.584856 4.428671 5.976780 3.873316 47 H 2.679847 8.980375 7.719555 9.141876 8.228069 48 H 2.681615 8.062936 6.639401 8.307007 6.133078 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832116 0.000000 39 H 3.170386 4.718246 2.451178 0.000000 40 H 4.986716 6.178162 6.089543 4.956700 0.000000 41 H 4.538088 6.305111 4.812208 2.502809 4.302947 42 H 6.468260 7.227327 4.536301 5.386980 4.711023 43 H 6.827229 5.587350 6.720146 8.402117 9.377406 44 H 7.336348 8.394759 3.707971 4.753267 7.210390 45 H 8.027542 6.749983 7.501734 9.376934 11.219738 46 H 5.571609 4.981939 4.346285 6.057631 9.511356 47 H 9.767205 8.559523 8.845125 10.815277 13.320736 48 H 7.890345 7.263263 6.407519 8.122925 11.938904 41 42 43 44 45 41 H 0.000000 42 H 6.272908 0.000000 43 H 10.532546 7.670423 0.000000 44 H 5.916966 4.170808 9.359755 0.000000 45 H 11.718431 9.246608 2.269481 10.116164 0.000000 46 H 8.533437 7.937090 4.799441 7.367589 4.300682 47 H 13.268795 11.107400 4.719931 11.245475 2.456074 48 H 10.577515 10.065158 6.354237 8.869437 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061335549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001168 -0.000000699 2 9 0.000000052 -0.000001188 -0.000000031 3 9 0.000000050 0.000000005 -0.000000088 4 8 -0.000000276 0.000000389 0.000000350 5 7 0.000000038 -0.000000755 0.000001131 6 7 0.000000027 0.000000067 -0.000000481 7 7 -0.000000564 0.000000052 0.000001857 8 7 -0.000000255 -0.000000484 0.000001784 9 7 -0.000000176 0.000001516 0.000000063 10 6 -0.000000012 -0.000000010 0.000000018 11 6 0.000000163 -0.000000235 -0.000000651 12 6 -0.000000062 -0.000000411 0.000000521 13 6 0.000000022 -0.000000082 -0.000000128 14 6 0.000000205 0.000000432 -0.000001033 15 6 0.000000245 -0.000000352 -0.000000798 16 6 0.000000086 -0.000000484 -0.000000606 17 6 0.000000021 0.000000448 0.000000310 18 6 0.000000112 -0.000000361 -0.000000660 19 6 0.000000133 -0.000000578 -0.000000124 20 6 0.000000018 0.000000520 0.000000081 21 6 -0.000000002 -0.000001090 0.000001369 22 6 0.000000222 -0.000000749 -0.000000719 23 6 -0.000000049 -0.000000052 -0.000000069 24 6 0.000000059 0.000000120 -0.000000452 25 6 -0.000000415 0.000000238 0.000001567 26 6 0.000000049 -0.000000120 -0.000000517 27 6 -0.000000066 0.000000714 -0.000000125 28 6 0.000000105 0.000000236 -0.000000367 29 6 -0.000000187 0.000001103 -0.000000119 30 6 -0.000000079 0.000000821 -0.000000110 31 6 -0.000000076 0.000001235 -0.000000050 32 1 0.000000287 -0.000000608 -0.000000835 33 1 -0.000000053 -0.000000559 0.000000538 34 1 0.000000157 -0.000000992 0.000000269 35 1 0.000000095 0.000000739 -0.000000930 36 1 0.000000192 0.000000466 -0.000001074 37 1 0.000000295 0.000000233 -0.000001540 38 1 -0.000000251 0.000000374 0.000000650 39 1 -0.000000132 0.000000919 0.000000202 40 1 0.000000141 -0.000000986 -0.000000301 41 1 -0.000000144 0.000000926 0.000000156 42 1 -0.000000099 -0.000001396 0.000001311 43 1 0.000000279 -0.000001145 -0.000000736 44 1 -0.000000481 0.000000318 0.000002230 45 1 0.000000199 -0.000000605 -0.000000670 46 1 -0.000000060 0.000000922 -0.000000125 47 1 0.000000085 0.000000042 -0.000000460 48 1 -0.000000173 0.000001572 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000091 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -5.00D-12 DEPred=-2.25D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.01400793D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47176 0.52824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 -0.00000 0.00000 2.04686 R32 2.59794 0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R45 2.62439 0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R51 2.70661 0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 -0.00000 0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 -0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 -0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 -0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 -0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 -0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 -0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 -0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 0.00000 2.07496 A47 2.21020 -0.00000 -0.00000 -0.00000 -0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 -0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.016624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798318 2.573594 2 9 0 -3.572328 -1.095915 1.759667 3 9 0 -7.055160 -1.116408 -1.391835 4 8 0 -0.881664 0.251771 -1.296562 5 7 0 -2.100867 2.061814 0.695104 6 7 0 1.546231 -1.029832 0.246296 7 7 0 -1.783327 2.763937 -0.428281 8 7 0 -3.431129 3.812774 0.715488 9 7 0 8.647346 1.037865 -1.643447 10 6 0 -1.568007 -0.225718 -0.156628 11 6 0 -0.895567 -1.586821 0.253540 12 6 0 -1.421193 0.808182 0.996143 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814543 -2.554456 -0.941474 15 6 0 0.474558 -1.415533 0.869726 16 6 0 -3.985491 -0.887744 0.477578 17 6 0 -3.549152 -0.280406 -1.777048 18 6 0 2.658456 -1.001097 1.070192 19 6 0 -5.327561 -1.112585 0.206101 20 6 0 -4.888647 -0.493077 -2.102012 21 6 0 -3.084933 2.704282 1.356085 22 6 0 2.416298 -1.385624 2.367687 23 6 0 -5.756778 -0.905726 -1.099522 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611859 3.799155 -0.368138 26 6 0 5.139248 -0.613991 1.258924 27 6 0 4.010815 -0.107310 -0.819320 28 6 0 6.345899 -0.201145 0.711877 29 6 0 5.213354 0.307408 -1.376616 30 6 0 6.392707 0.264625 -0.614119 31 6 0 7.636229 0.691114 -1.182600 32 1 0 -1.540981 -2.026099 1.019275 33 1 0 -0.359509 1.019335 1.139406 34 1 0 -1.841211 0.425653 1.925556 35 1 0 -0.158877 -2.148434 -1.712445 36 1 0 -1.805012 -2.721175 -1.371824 37 1 0 -0.415312 -3.518356 -0.614485 38 1 0 -1.052803 1.212443 -1.364466 39 1 0 -2.850140 0.033523 -2.542589 40 1 0 -6.007877 -1.435816 0.984253 41 1 0 -5.258277 -0.344624 -3.109981 42 1 0 -3.504673 2.338141 2.282334 43 1 0 3.104592 -1.445422 3.197564 44 1 0 -2.617172 4.566075 -1.130039 45 1 0 5.127241 -0.977068 2.280993 46 1 0 3.098149 -0.075207 -1.402117 47 1 0 7.255159 -0.238582 1.301757 48 1 0 5.246848 0.665945 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155353 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802189 7 N 6.021771 4.783942 6.616475 2.806757 1.362279 8 N 7.242195 5.020506 6.470799 4.819633 2.199063 9 N 9.388164 12.862917 15.851589 9.567669 11.047233 10 C 3.913735 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743285 2.972531 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126606 6.419977 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762168 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703514 21 C 6.040740 3.852523 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194645 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224102 6.603766 25 C 7.163254 5.423262 6.704747 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597836 7.739321 27 C 4.998042 8.070475 11.126628 4.928798 6.659672 28 C 6.106560 10.013476 13.596017 7.515093 8.744662 29 C 6.318789 9.433652 12.350867 6.095797 7.801781 30 C 6.798241 10.333821 13.540946 7.306324 8.779792 31 C 8.226543 11.725279 14.803643 8.529977 10.010775 32 H 2.780859 2.353676 6.086637 3.314587 4.138790 33 H 3.351896 3.896308 7.469961 2.606864 2.077617 34 H 3.478414 2.310726 6.369324 3.366453 2.063602 35 H 4.396070 4.981466 6.980443 2.540937 5.224346 36 H 4.792160 3.946025 5.489966 3.113944 5.218880 37 H 3.806426 4.633743 7.103606 3.859608 5.974480 38 H 5.276013 4.629982 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498987 42 H 5.943781 3.474262 6.167607 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242425 6.757204 44 H 8.098451 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100414 7.999711 46 H 4.926664 7.452113 10.206561 3.994617 5.999580 47 H 6.805867 10.871025 14.588052 8.555677 9.653759 48 H 7.141063 9.908692 12.471244 6.240759 8.094136 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642128 12.615635 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411323 1.555437 13 C 4.693646 3.474146 4.460143 11.857895 1.542538 14 C 3.050988 5.430213 7.080513 10.145190 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953581 2.585484 17 C 5.533397 3.768996 4.793828 12.268261 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874408 5.290696 5.302367 14.259849 3.879737 20 C 6.870976 4.801305 5.348179 13.630010 3.857804 21 C 6.051687 2.209457 1.326262 12.223768 3.629637 22 C 2.320325 6.532469 7.996594 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544833 4.347098 24 C 2.462242 6.700529 8.589660 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662797 4.163408 26 C 3.756077 7.885373 9.661415 4.843463 6.865989 27 C 2.839147 6.478352 8.550160 4.846445 5.619291 28 C 4.892883 8.727885 10.568909 3.518430 7.961458 29 C 4.227274 7.475788 9.559894 3.520947 6.910820 30 C 5.089623 8.551528 10.529244 2.596307 7.988911 31 C 6.487795 9.674380 11.654781 1.164033 9.306512 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937443 2.743818 4.173472 9.426985 2.165717 34 H 4.051310 3.318353 3.932517 11.096054 2.198730 35 H 2.827601 5.330975 7.220699 9.365191 2.846585 36 H 4.087760 5.565716 7.049370 11.111073 2.785710 37 H 3.283496 6.432211 8.038001 10.195571 3.518495 38 H 3.791745 1.953776 4.091988 9.705730 1.947463 39 H 5.313820 3.614353 5.023480 11.576241 2.721008 40 H 7.600917 6.122091 5.853167 15.093026 4.741138 41 H 7.618099 5.378657 5.937731 14.050920 4.728058 42 H 6.403150 3.239100 2.152896 12.836434 4.033930 43 H 3.363211 7.399811 8.747856 7.766867 5.879750 44 H 7.109317 2.106054 2.153127 11.815296 5.000955 45 H 4.119030 8.312113 9.931722 5.643786 7.164695 46 H 2.457035 5.730436 7.888734 5.664870 4.831863 47 H 5.859346 9.679999 11.443512 3.498818 8.942892 48 H 4.855040 7.596798 9.742386 3.503370 7.229702 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945569 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628202 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569068 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717962 8.379650 6.637378 4.749029 27 C 5.235701 5.800064 7.084976 5.411795 4.131518 28 C 7.387083 7.837554 9.481630 7.716448 5.997691 29 C 6.600335 7.063849 8.354742 6.686939 5.520033 30 C 7.569652 7.996589 9.478827 7.745892 6.328445 31 C 8.946677 9.316518 10.778635 9.055795 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384088 6.907962 8.652039 6.940983 4.881740 46 H 4.579950 5.191963 6.236111 4.654893 3.720346 47 H 8.327716 8.744610 10.467183 8.689963 6.895536 48 H 7.060014 7.484291 8.597895 7.016966 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840912 4.573874 5.043305 22 C 6.693526 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272374 5.641807 5.158812 26 C 9.162221 9.209598 2.517896 10.531435 10.576824 27 C 8.138300 7.622355 2.489575 9.448139 8.999697 28 C 10.356830 10.203581 3.790191 11.719906 11.585259 29 C 9.459660 8.791324 3.771811 10.753244 10.159596 30 C 10.498893 10.024471 4.287609 11.829377 11.404249 31 C 11.845394 11.243219 5.719867 13.162131 12.614284 32 H 2.750438 3.860001 4.323019 3.979189 4.826951 33 H 4.150026 4.513186 3.632498 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180591 5.133442 35 H 4.585685 3.871391 4.122719 5.609732 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567154 4.653690 4.315412 5.530939 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113646 4.420540 5.399414 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977507 7.979139 6.432624 5.630218 45 H 9.289895 9.603792 2.749821 10.659569 10.943628 46 H 7.373698 6.661027 2.676362 8.640319 8.028286 47 H 11.289504 11.234497 4.665269 12.660537 12.614375 48 H 9.794317 8.868645 4.638838 11.035007 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808636 2.546142 9.845984 0.000000 25 C 2.096542 7.723279 5.706255 7.934613 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066579 27 C 7.936439 3.785972 9.804175 1.406209 7.702197 28 C 9.889241 4.425659 12.257748 2.431607 9.869663 29 C 9.059482 4.970883 11.040483 2.431450 8.628052 30 C 9.982950 5.237014 12.215373 2.813406 9.676550 31 C 11.200048 6.645680 13.488122 4.245680 10.739952 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211531 3.872674 6.152168 4.639157 3.882418 34 H 2.657685 4.647859 5.123995 6.047189 4.151559 35 H 6.444108 4.884760 5.766844 4.929723 6.572526 36 H 6.206067 5.795438 4.357345 6.425139 6.646284 37 H 7.052039 4.632484 5.965933 5.385464 7.644049 38 H 3.708980 5.719579 5.165676 5.633064 3.180315 39 H 4.731568 7.338949 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827950 9.486182 2.145993 9.897101 5.629578 42 H 1.080824 6.995114 5.199192 8.199058 3.155421 43 H 7.676021 1.079824 9.863067 2.953294 8.538011 44 H 3.141000 8.543572 6.308618 8.499106 1.081058 45 H 9.046966 2.742926 11.397141 2.166785 9.472268 46 H 7.318725 4.048893 8.898935 2.148982 6.977391 47 H 10.750856 5.085911 13.248461 3.414307 10.791196 48 H 9.363715 5.911746 11.191083 3.414182 8.700772 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737453 4.919925 6.828971 6.155810 7.016898 34 H 7.088870 6.485723 8.300281 7.790071 8.618196 35 H 6.265275 4.727598 7.209811 5.916485 7.067703 36 H 7.719055 6.400109 8.782353 7.643939 8.757381 37 H 6.542029 5.591761 7.647032 6.848298 7.788458 38 H 6.968467 5.261099 7.813464 6.331189 7.543011 39 H 8.871365 7.075465 9.757754 8.151960 9.444715 40 H 11.180753 10.266060 12.418308 11.598644 12.618271 41 H 11.281331 9.550891 12.218187 10.634132 11.930883 42 H 9.191291 8.490174 10.293108 9.670356 10.518890 43 H 2.930773 4.329797 4.270005 5.333143 5.316474 44 H 9.628202 8.115866 10.317736 8.917072 9.997328 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977624 2.631078 1.779307 0.000000 35 H 8.313089 3.063898 4.267091 4.763530 0.000000 36 H 10.040745 2.504037 4.731509 4.558131 1.775899 37 H 9.103280 2.482567 4.865171 4.903082 1.774250 38 H 8.706558 4.050764 2.605249 3.473452 3.495094 39 H 10.594619 4.317733 4.553258 4.597393 3.562720 40 H 13.977865 4.505864 6.160836 4.659637 6.480031 41 H 13.078832 5.804861 6.626886 6.134028 5.586656 42 H 11.782961 4.949544 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723455 5.438740 5.937393 44 H 10.961310 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867138 5.949224 7.117112 6.727754 46 H 4.607560 5.584859 4.428629 5.976751 3.873343 47 H 2.679847 8.980373 7.719578 9.141898 8.228054 48 H 2.681615 8.062939 6.639371 8.306984 6.133097 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986714 6.178165 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711029 43 H 6.827230 5.587352 6.720141 8.402111 9.377415 44 H 7.336353 8.394761 3.707971 4.753272 7.210395 45 H 8.027522 6.749950 7.501751 9.376932 11.219751 46 H 5.571629 4.981972 4.346247 6.057610 9.511347 47 H 9.767191 8.559500 8.845138 10.815273 13.320747 48 H 7.890361 7.263288 6.407490 8.122906 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916973 4.170808 9.359745 0.000000 45 H 11.718429 9.246651 2.269486 10.116200 0.000000 46 H 8.533419 7.937045 4.799438 7.367524 4.300682 47 H 13.268790 11.107431 4.719932 11.245500 2.456074 48 H 10.577497 10.065119 6.354233 8.869374 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061213698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000260 -0.000001104 -0.000000814 2 9 0.000000155 -0.000001099 -0.000000377 3 9 -0.000000003 -0.000000008 -0.000000108 4 8 -0.000000090 0.000000497 0.000000191 5 7 -0.000000215 -0.000000424 0.000001074 6 7 0.000000088 0.000000016 -0.000000490 7 7 -0.000000268 0.000000047 0.000001358 8 7 -0.000000357 -0.000000662 0.000002035 9 7 -0.000000181 0.000001511 0.000000068 10 6 0.000000008 -0.000000072 0.000000029 11 6 0.000000164 -0.000000219 -0.000000632 12 6 -0.000000031 -0.000000581 0.000000493 13 6 -0.000000014 -0.000000059 -0.000000020 14 6 0.000000180 0.000000346 -0.000001075 15 6 0.000000184 -0.000000346 -0.000000612 16 6 0.000000138 -0.000000603 0.000000015 17 6 -0.000000067 0.000000491 0.000000068 18 6 0.000000128 -0.000000238 -0.000000598 19 6 0.000000120 -0.000000571 -0.000000178 20 6 -0.000000061 0.000000517 0.000000049 21 6 -0.000000186 -0.000000919 0.000001455 22 6 0.000000239 -0.000000859 -0.000000687 23 6 0.000000012 -0.000000021 -0.000000077 24 6 0.000000095 0.000000123 -0.000000405 25 6 -0.000000277 -0.000000131 0.000001826 26 6 0.000000106 -0.000000108 -0.000000500 27 6 -0.000000028 0.000000725 -0.000000217 28 6 0.000000039 0.000000256 -0.000000398 29 6 -0.000000063 0.000001083 -0.000000072 30 6 -0.000000065 0.000000853 -0.000000186 31 6 -0.000000190 0.000001194 -0.000000006 32 1 0.000000215 -0.000000597 -0.000000792 33 1 -0.000000036 -0.000000552 0.000000520 34 1 0.000000048 -0.000001045 0.000000326 35 1 0.000000092 0.000000755 -0.000000914 36 1 0.000000163 0.000000456 -0.000001093 37 1 0.000000272 0.000000246 -0.000001526 38 1 -0.000000192 0.000000533 0.000000650 39 1 -0.000000142 0.000000891 0.000000203 40 1 0.000000169 -0.000000985 -0.000000299 41 1 -0.000000138 0.000000933 0.000000154 42 1 -0.000000091 -0.000001334 0.000001252 43 1 0.000000293 -0.000001170 -0.000000757 44 1 -0.000000480 0.000000296 0.000002226 45 1 0.000000196 -0.000000570 -0.000000665 46 1 -0.000000074 0.000000904 -0.000000150 47 1 0.000000078 0.000000061 -0.000000435 48 1 -0.000000192 0.000001541 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000016 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -2.91D-11 DEPred=-2.02D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.28705423D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 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2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.809153D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798320 2.573591 2 9 0 -3.572327 -1.095917 1.759666 3 9 0 -7.055161 -1.116406 -1.391833 4 8 0 -0.881665 0.251773 -1.296563 5 7 0 -2.100867 2.061813 0.695106 6 7 0 1.546231 -1.029831 0.246294 7 7 0 -1.783328 2.763938 -0.428278 8 7 0 -3.431130 3.812773 0.715493 9 7 0 8.647348 1.037861 -1.643446 10 6 0 -1.568007 -0.225717 -0.156629 11 6 0 -0.895567 -1.586821 0.253537 12 6 0 -1.421192 0.808181 0.996143 13 6 0 -3.056807 -0.467985 -0.479439 14 6 0 -0.814543 -2.554454 -0.941478 15 6 0 0.474558 -1.415533 0.869723 16 6 0 -3.985490 -0.887745 0.477578 17 6 0 -3.549153 -0.280403 -1.777047 18 6 0 2.658456 -1.001097 1.070191 19 6 0 -5.327561 -1.112586 0.206101 20 6 0 -4.888649 -0.493074 -2.102011 21 6 0 -3.084933 2.704280 1.356088 22 6 0 2.416298 -1.385626 2.367685 23 6 0 -5.756779 -0.905724 -1.099521 24 6 0 3.951664 -0.572755 0.506307 25 6 0 -2.611861 3.799156 -0.368133 26 6 0 5.139246 -0.613976 1.258930 27 6 0 4.010819 -0.107324 -0.819325 28 6 0 6.345897 -0.201131 0.711883 29 6 0 5.213358 0.307393 -1.376621 30 6 0 6.392709 0.264623 -0.614118 31 6 0 7.636231 0.691111 -1.182599 32 1 0 -1.540981 -2.026100 1.019271 33 1 0 -0.359508 1.019334 1.139406 34 1 0 -1.841211 0.425651 1.925556 35 1 0 -0.158876 -2.148430 -1.712448 36 1 0 -1.805012 -2.721172 -1.371829 37 1 0 -0.415312 -3.518355 -0.614491 38 1 0 -1.052804 1.212445 -1.364465 39 1 0 -2.850142 0.033527 -2.542589 40 1 0 -6.007876 -1.435817 0.984254 41 1 0 -5.258280 -0.344620 -3.109980 42 1 0 -3.504672 2.338138 2.282338 43 1 0 3.104591 -1.445426 3.197563 44 1 0 -2.617175 4.566076 -1.130033 45 1 0 5.127235 -0.977041 2.281002 46 1 0 3.098155 -0.075232 -1.402127 47 1 0 7.255155 -0.238557 1.301767 48 1 0 5.246855 0.665918 -2.399689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457579 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155353 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756421 3.149222 4.802190 7 N 6.021771 4.783941 6.616474 2.806757 1.362279 8 N 7.242194 5.020505 6.470798 4.819633 2.199063 9 N 9.388164 12.862917 15.851592 9.567672 11.047236 10 C 3.913735 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743284 2.972530 6.414676 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155891 7.867705 3.051565 4.330732 16 C 5.261365 1.363008 3.601370 3.752307 3.506995 17 C 6.304469 3.629592 3.624828 2.762168 3.700683 18 C 2.554217 6.269531 10.021438 4.438881 5.672148 19 C 6.561745 2.344075 2.353298 4.887276 4.552745 20 C 7.443156 4.124157 2.363614 4.154451 4.703514 21 C 6.040739 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026379 10.193870 5.194646 5.923439 23 C 7.528233 3.603187 1.347453 5.014515 5.039112 24 C 4.000363 7.645590 11.182517 5.224103 6.603766 25 C 7.163254 5.423261 6.704746 4.054563 2.099989 26 C 4.729097 8.739250 12.489297 6.597835 7.739314 27 C 4.998042 8.070477 11.126631 4.928804 6.659682 28 C 6.106560 10.013473 13.596018 7.515093 8.744656 29 C 6.318790 9.433654 12.350870 6.095803 7.801790 30 C 6.798242 10.333821 13.540948 7.306327 8.779795 31 C 8.226543 11.725279 14.803645 8.529980 10.010778 32 H 2.780859 2.353675 6.086637 3.314587 4.138790 33 H 3.351896 3.896307 7.469961 2.606864 2.077617 34 H 3.478413 2.310725 6.369324 3.366453 2.063602 35 H 4.396070 4.981466 6.980445 2.540937 5.224347 36 H 4.792161 3.946026 5.489967 3.113943 5.218879 37 H 3.806427 4.633743 7.103606 3.859608 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893332 40 H 6.955270 2.578507 2.616222 5.859020 5.251832 41 H 8.399979 5.207719 2.603164 4.774822 5.498987 42 H 5.943779 3.474262 6.167607 4.903225 2.136897 43 H 2.457793 6.838927 11.153088 6.242426 6.757204 44 H 8.098451 6.428129 7.214906 4.653272 3.141503 45 H 4.459626 8.715980 12.724776 7.100411 7.999698 46 H 4.926664 7.452118 10.206565 3.994627 5.999598 47 H 6.805867 10.871020 14.588051 8.555675 9.653750 48 H 7.141063 9.908696 12.471249 6.240766 8.094152 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642132 12.615640 0.000000 10 C 3.241516 3.009683 4.532244 10.400035 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411325 1.555437 13 C 4.693647 3.474146 4.460142 11.857897 1.542538 14 C 3.050988 5.430213 7.080513 10.145189 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953582 2.585483 17 C 5.533398 3.768995 4.793827 12.268264 2.560017 18 C 1.384441 6.012516 7.770600 6.883894 4.468701 19 C 6.874408 5.290695 5.302366 14.259850 3.879736 20 C 6.870977 4.801304 5.348178 13.630013 3.857804 21 C 6.051687 2.209457 1.326262 12.223771 3.629637 22 C 2.320325 6.532469 7.996594 7.796695 4.857184 23 C 7.427016 5.450256 5.564812 14.544835 4.347098 24 C 2.462242 6.700530 8.589661 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662802 4.163408 26 C 3.756077 7.885366 9.661406 4.843463 6.865987 27 C 2.839147 6.478364 8.550172 4.846445 5.619295 28 C 4.892883 8.727880 10.568902 3.518430 7.961456 29 C 4.227273 7.475800 9.559907 3.520947 6.910824 30 C 5.089623 8.551532 10.529247 2.596307 7.988912 31 C 6.487794 9.674384 11.654785 1.164033 9.306513 32 H 3.334805 5.009849 6.144703 10.967222 2.150546 33 H 2.937443 2.743818 4.173471 9.426986 2.165717 34 H 4.051310 3.318353 3.932517 11.096055 2.198730 35 H 2.827601 5.330975 7.220699 9.365191 2.846585 36 H 4.087761 5.565716 7.049370 11.111072 2.785710 37 H 3.283496 6.432211 8.038001 10.195570 3.518495 38 H 3.791746 1.953776 4.091988 9.705734 1.947463 39 H 5.313822 3.614353 5.023480 11.576244 2.721008 40 H 7.600917 6.122090 5.853166 15.093027 4.741138 41 H 7.618101 5.378656 5.937730 14.050924 4.728058 42 H 6.403149 3.239101 2.152896 12.836436 4.033930 43 H 3.363211 7.399812 8.747855 7.766868 5.879750 44 H 7.109318 2.106054 2.153127 11.815302 5.000955 45 H 4.119031 8.312100 9.931705 5.643786 7.164691 46 H 2.457034 5.730458 7.888756 5.664870 4.831871 47 H 5.859347 9.679990 11.443499 3.498818 8.942889 48 H 4.855039 7.596816 9.742406 3.503369 7.229707 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175929 3.117803 1.398046 3.853121 4.508255 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463463 5.945569 4.303656 2.231895 19 C 4.457546 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628201 6.237231 4.770226 2.452578 23 C 5.091762 5.111417 2.804633 5.212387 6.554951 24 C 4.958616 5.569068 7.078230 5.360965 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194853 6.717956 8.379649 6.637382 4.749030 27 C 5.235701 5.800071 7.084979 5.411791 4.131517 28 C 7.387084 7.837550 9.481629 7.716452 5.997692 29 C 6.600335 7.063856 8.354745 6.686935 5.520033 30 C 7.569652 7.996590 9.478829 7.745891 6.328445 31 C 8.946677 9.316520 10.778636 9.055794 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661266 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736936 3.432412 5.415955 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514318 7.241447 5.806997 3.512378 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384089 6.907951 8.652035 6.940990 4.881741 46 H 4.579949 5.191976 6.236118 4.654884 3.720345 47 H 8.327716 8.744602 10.467181 8.689968 6.895537 48 H 7.060013 7.484302 8.597901 7.016959 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867356 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352054 6.840912 4.573873 5.043304 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846110 1.474391 9.299761 9.217419 25 C 4.956725 4.416600 7.272375 5.641806 5.158811 26 C 9.162219 9.209598 2.517896 10.531433 10.576824 27 C 8.138303 7.622359 2.489575 9.448142 8.999701 28 C 10.356828 10.203581 3.790191 11.719905 11.585260 29 C 9.459662 8.791328 3.771811 10.753247 10.159600 30 C 10.498893 10.024474 4.287609 11.829378 11.404252 31 C 11.845395 11.243221 5.719867 13.162132 12.614287 32 H 2.750438 3.860001 4.323019 3.979188 4.826950 33 H 4.150025 4.513186 3.632498 5.486135 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871392 4.122720 5.609733 5.026202 36 H 3.396505 3.027141 5.370723 4.181599 3.873810 37 H 4.567154 4.653690 4.315413 5.530939 5.601409 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420540 5.399414 43 H 7.614366 8.389060 2.218597 8.953257 9.637652 44 H 5.848150 4.977507 7.979140 6.432624 5.630217 45 H 9.289891 9.603790 2.749821 10.659566 10.943627 46 H 7.373703 6.661033 2.676362 8.640323 8.028292 47 H 11.289501 11.234497 4.665269 12.660535 12.614375 48 H 9.794321 8.868651 4.638838 11.035012 10.205896 21 22 23 24 25 21 C 0.000000 22 C 6.929228 0.000000 23 C 5.118682 8.891063 0.000000 24 C 7.808636 2.546142 9.845985 0.000000 25 C 2.096542 7.723279 5.706254 7.934614 0.000000 26 C 8.868900 3.039610 11.152163 1.406588 9.066571 27 C 7.936450 3.785972 9.804178 1.406209 7.702210 28 C 9.889235 4.425659 12.257748 2.431607 9.869658 29 C 9.059493 4.970884 11.040486 2.431450 8.628065 30 C 9.982952 5.237014 12.215374 2.813406 9.676554 31 C 11.200051 6.645680 13.488124 4.245679 10.739957 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872674 6.152168 4.639157 3.882418 34 H 2.657685 4.647858 5.123995 6.047188 4.151559 35 H 6.444108 4.884760 5.766846 4.929723 6.572526 36 H 6.206067 5.795438 4.357346 6.425139 6.646284 37 H 7.052039 4.632485 5.965934 5.385464 7.644049 38 H 3.708980 5.719580 5.165676 5.633066 3.180315 39 H 4.731568 7.338950 3.378339 7.478497 4.354882 40 H 5.081561 8.537160 2.164755 10.008284 6.384889 41 H 5.827949 9.486182 2.145993 9.897103 5.629577 42 H 1.080824 6.995112 5.199191 8.199057 3.155421 43 H 7.676021 1.079824 9.863066 2.953294 8.538011 44 H 3.141000 8.543573 6.308616 8.499108 1.081058 45 H 9.046950 2.742925 11.397139 2.166785 9.472253 46 H 7.318744 4.048894 8.898940 2.148982 6.977414 47 H 10.750844 5.085910 13.248460 3.414307 10.791185 48 H 9.363732 5.911746 11.191088 3.414182 8.700793 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737446 4.919934 6.828966 6.155818 7.016899 34 H 7.088863 6.485729 8.300276 7.790077 8.618196 35 H 6.265280 4.727594 7.209815 5.916481 7.067703 36 H 7.719059 6.400105 8.782356 7.643935 8.757381 37 H 6.542035 5.591754 7.647037 6.848292 7.788457 38 H 6.968465 5.261107 7.813462 6.331197 7.543014 39 H 8.871365 7.075469 9.757755 8.151964 9.444718 40 H 11.180750 10.266062 12.418306 11.598646 12.618272 41 H 11.281332 9.550895 12.218189 10.634136 11.930886 42 H 9.191282 8.490183 10.293101 9.670365 10.518891 43 H 2.930772 4.329798 4.270005 5.333144 5.316474 44 H 9.628195 8.115880 10.317731 8.917087 9.997333 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977625 2.631078 1.779307 0.000000 35 H 8.313088 3.063898 4.267090 4.763530 0.000000 36 H 10.040745 2.504037 4.731508 4.558131 1.775899 37 H 9.103279 2.482567 4.865171 4.903081 1.774250 38 H 8.706561 4.050764 2.605249 3.473452 3.495094 39 H 10.594622 4.317733 4.553259 4.597393 3.562722 40 H 13.977866 4.505864 6.160835 4.659636 6.480032 41 H 13.078836 5.804860 6.626886 6.134028 5.586658 42 H 11.782963 4.949544 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723456 5.438739 5.937393 44 H 10.961316 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867139 5.949211 7.117101 6.727762 46 H 4.607560 5.584858 4.428646 5.976762 3.873332 47 H 2.679847 8.980374 7.719569 9.141889 8.228060 48 H 2.681615 8.062938 6.639383 8.306994 6.133090 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170386 4.718244 2.451173 0.000000 40 H 4.986715 6.178165 6.089541 4.956700 0.000000 41 H 4.538087 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711028 43 H 6.827230 5.587352 6.720142 8.402112 9.377413 44 H 7.336352 8.394761 3.707971 4.753271 7.210394 45 H 8.027529 6.749962 7.501745 9.376931 11.219747 46 H 5.571621 4.981958 4.346262 6.057617 9.511351 47 H 9.767196 8.559508 8.845133 10.815273 13.320744 48 H 7.890355 7.263277 6.407502 8.122912 11.938899 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670420 0.000000 44 H 5.916972 4.170808 9.359746 0.000000 45 H 11.718429 9.246634 2.269484 10.116185 0.000000 46 H 8.533425 7.937063 4.799439 7.367548 4.300682 47 H 13.268791 11.107419 4.719931 11.245490 2.456074 48 H 10.577502 10.065134 6.354234 8.869398 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060789888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1629 969. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000253 -0.000001090 -0.000000792 2 9 0.000000136 -0.000001086 -0.000000446 3 9 0.000000099 0.000000008 -0.000000084 4 8 -0.000000063 0.000000450 0.000000176 5 7 -0.000000214 -0.000000524 0.000001165 6 7 0.000000120 0.000000019 -0.000000498 7 7 -0.000000237 0.000000194 0.000001197 8 7 -0.000000294 -0.000000793 0.000002078 9 7 -0.000000278 0.000001483 0.000000109 10 6 0.000000104 -0.000000053 0.000000008 11 6 0.000000196 -0.000000268 -0.000000635 12 6 -0.000000004 -0.000000674 0.000000519 13 6 0.000000059 -0.000000038 0.000000028 14 6 0.000000185 0.000000356 -0.000001063 15 6 0.000000186 -0.000000339 -0.000000607 16 6 0.000000057 -0.000000675 0.000000268 17 6 -0.000000164 0.000000507 -0.000000116 18 6 0.000000123 -0.000000230 -0.000000645 19 6 0.000000099 -0.000000554 -0.000000259 20 6 -0.000000092 0.000000501 0.000000081 21 6 -0.000000353 -0.000000711 0.000001478 22 6 0.000000232 -0.000000861 -0.000000687 23 6 -0.000000062 -0.000000035 -0.000000091 24 6 0.000000107 0.000000111 -0.000000368 25 6 -0.000000284 -0.000000123 0.000001821 26 6 0.000000001 -0.000000151 -0.000000492 27 6 -0.000000097 0.000000710 -0.000000147 28 6 0.000000010 0.000000149 -0.000000170 29 6 -0.000000277 0.000001108 -0.000000189 30 6 -0.000000170 0.000000821 -0.000000143 31 6 0.000000291 0.000001354 -0.000000217 32 1 0.000000188 -0.000000596 -0.000000782 33 1 0.000000002 -0.000000542 0.000000515 34 1 0.000000034 -0.000001055 0.000000344 35 1 0.000000101 0.000000762 -0.000000925 36 1 0.000000141 0.000000454 -0.000001101 37 1 0.000000272 0.000000251 -0.000001522 38 1 -0.000000219 0.000000569 0.000000662 39 1 -0.000000109 0.000000901 0.000000195 40 1 0.000000179 -0.000000979 -0.000000306 41 1 -0.000000125 0.000000930 0.000000166 42 1 -0.000000062 -0.000001350 0.000001225 43 1 0.000000291 -0.000001166 -0.000000753 44 1 -0.000000478 0.000000278 0.000002240 45 1 0.000000212 -0.000000589 -0.000000693 46 1 -0.000000078 0.000000931 -0.000000151 47 1 0.000000152 0.000000045 -0.000000432 48 1 -0.000000169 0.000001591 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000052 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 Trust test= 0.00D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.11687998D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 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2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 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3.13254 D84 -0.00813 -0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00001 0.00001 0.00084 D89 -3.05838 0.00000 0.00000 0.00007 0.00007 -3.05830 D90 0.08414 0.00000 0.00000 0.00007 0.00007 0.08421 D91 0.08750 0.00000 0.00000 0.00008 0.00008 0.08758 D92 -3.05317 0.00000 0.00000 0.00008 0.00008 -3.05310 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.931311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798299 2.573604 2 9 0 -3.572329 -1.095903 1.759671 3 9 0 -7.055158 -1.116420 -1.391833 4 8 0 -0.881663 0.251766 -1.296563 5 7 0 -2.100868 2.061817 0.695093 6 7 0 1.546231 -1.029832 0.246300 7 7 0 -1.783329 2.763936 -0.428295 8 7 0 -3.431134 3.812776 0.715468 9 7 0 8.647345 1.037868 -1.643445 10 6 0 -1.568006 -0.225718 -0.156628 11 6 0 -0.895567 -1.586819 0.253547 12 6 0 -1.421193 0.808188 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814542 -2.554460 -0.941461 15 6 0 0.474558 -1.415527 0.869733 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549150 -0.280417 -1.777049 18 6 0 2.658456 -1.001093 1.070196 19 6 0 -5.327560 -1.112585 0.206104 20 6 0 -4.888645 -0.493092 -2.102013 21 6 0 -3.084936 2.704287 1.356070 22 6 0 2.416298 -1.385610 2.367694 23 6 0 -5.756776 -0.905735 -1.099521 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611863 3.799153 -0.368158 26 6 0 5.139260 -0.614054 1.258904 27 6 0 4.010804 -0.107250 -0.819298 28 6 0 6.345911 -0.201206 0.711857 29 6 0 5.213342 0.307470 -1.376593 30 6 0 6.392707 0.264626 -0.614117 31 6 0 7.636229 0.691117 -1.182599 32 1 0 -1.540982 -2.026092 1.019284 33 1 0 -0.359509 1.019342 1.139400 34 1 0 -1.841211 0.425663 1.925553 35 1 0 -0.158876 -2.148441 -1.712434 36 1 0 -1.805011 -2.721182 -1.371811 37 1 0 -0.415310 -3.518358 -0.614467 38 1 0 -1.052805 1.212437 -1.364473 39 1 0 -2.850138 0.033507 -2.542592 40 1 0 -6.007877 -1.435811 0.984257 41 1 0 -5.258274 -0.344646 -3.109984 42 1 0 -3.504676 2.338149 2.282321 43 1 0 3.104591 -1.445395 3.197573 44 1 0 -2.617177 4.566069 -1.130063 45 1 0 5.127262 -0.977185 2.280953 46 1 0 3.098129 -0.075102 -1.402079 47 1 0 7.255181 -0.238693 1.301720 48 1 0 5.246827 0.666055 -2.399641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674960 4.289110 6.324006 0.000000 5 N 5.155351 3.642763 6.245113 2.954563 0.000000 6 N 2.575861 5.338007 8.756419 3.149220 4.802191 7 N 6.021769 4.783940 6.616475 2.806758 1.362279 8 N 7.242192 5.020501 6.470799 4.819633 2.199063 9 N 9.388163 12.862916 15.851589 9.567669 11.047232 10 C 3.913734 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404877 3.867850 12 C 3.743282 2.972529 6.414677 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432486 2.948432 14 C 3.922591 4.126608 6.419975 2.829400 5.063888 15 C 1.768499 4.155892 7.867704 3.051564 4.330733 16 C 5.261367 1.363008 3.601370 3.752307 3.506994 17 C 6.304469 3.629593 3.624828 2.762168 3.700685 18 C 2.554217 6.269533 10.021436 4.438879 5.672151 19 C 6.561746 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154451 4.703516 21 C 6.040737 3.852518 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193870 5.194644 5.923440 23 C 7.528234 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645592 11.182515 5.224102 6.603769 25 C 7.163252 5.423258 6.704747 4.054563 2.099989 26 C 4.729097 8.739264 12.489300 6.597846 7.739356 27 C 4.998041 8.070465 11.126622 4.928783 6.659637 28 C 6.106560 10.013485 13.596020 7.515102 8.744692 29 C 6.318788 9.433643 12.350861 6.095785 7.801749 30 C 6.798241 10.333821 13.540945 7.306323 8.779792 31 C 8.226543 11.725279 14.803642 8.529977 10.010775 32 H 2.780860 2.353677 6.086635 3.314587 4.138789 33 H 3.351894 3.896307 7.469962 2.606863 2.077618 34 H 3.478410 2.310725 6.369326 3.366453 2.063602 35 H 4.396071 4.981467 6.980441 2.540938 5.224347 36 H 4.792162 3.946026 5.489964 3.113945 5.218880 37 H 3.806428 4.633745 7.103603 3.859608 5.974480 38 H 5.276012 4.629980 6.438366 0.978157 2.462051 39 H 6.520609 4.506284 4.508743 2.339897 3.893334 40 H 6.955272 2.578507 2.616222 5.859021 5.251831 41 H 8.399979 5.207719 2.603164 4.774822 5.498990 42 H 5.943777 3.474256 6.167607 4.903224 2.136897 43 H 2.457794 6.838930 11.153088 6.242422 6.757200 44 H 8.098449 6.428126 7.214906 4.653272 3.141503 45 H 4.459626 8.716003 12.724783 7.100431 7.999772 46 H 4.926662 7.452094 10.206551 3.994586 5.999510 47 H 6.805867 10.871039 14.588057 8.555691 9.653807 48 H 7.141062 9.908678 12.471236 6.240738 8.094082 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633632 10.642127 12.615635 0.000000 10 C 3.241515 3.009684 4.532243 10.400032 0.000000 11 C 2.504529 4.492449 5.983151 10.077437 1.572582 12 C 3.570179 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460141 11.857895 1.542539 14 C 3.050986 5.430214 7.080512 10.145192 2.570352 15 C 1.298427 4.924514 6.527892 8.895486 2.577039 16 C 5.538377 4.359458 4.739067 12.953581 2.585484 17 C 5.533396 3.768998 4.793829 12.268261 2.560017 18 C 1.384441 6.012518 7.770603 6.883894 4.468701 19 C 6.874407 5.290695 5.302364 14.259848 3.879737 20 C 6.870975 4.801307 5.348180 13.630009 3.857804 21 C 6.051689 2.209457 1.326262 12.223767 3.629637 22 C 2.320325 6.532469 7.996595 7.796693 4.857183 23 C 7.427015 5.450258 5.564812 14.544833 4.347099 24 C 2.462242 6.700533 8.589665 5.409710 5.570160 25 C 6.402062 1.327313 1.358541 11.662796 4.163408 26 C 3.756075 7.885410 9.661459 4.843464 6.866000 27 C 2.839150 6.478315 8.550119 4.846445 5.619278 28 C 4.892881 8.727918 10.568948 3.518431 7.961466 29 C 4.227276 7.475754 9.559856 3.520947 6.910809 30 C 5.089623 8.551529 10.529246 2.596308 7.988910 31 C 6.487795 9.674380 11.654781 1.164033 9.306511 32 H 3.334805 5.009849 6.144702 10.967224 2.150546 33 H 2.937446 2.743818 4.173472 9.426982 2.165717 34 H 4.051311 3.318354 3.932517 11.096051 2.198731 35 H 2.827599 5.330976 7.220698 9.365194 2.846585 36 H 4.087759 5.565717 7.049370 11.111075 2.785710 37 H 3.283493 6.432212 8.038000 10.195573 3.518495 38 H 3.791747 1.953776 4.091988 9.705731 1.947463 39 H 5.313819 3.614357 5.023483 11.576240 2.721008 40 H 7.600917 6.122090 5.853163 15.093026 4.741139 41 H 7.618098 5.378660 5.937733 14.050919 4.728058 42 H 6.403151 3.239101 2.152896 12.836432 4.033929 43 H 3.363212 7.399807 8.747852 7.766864 5.879748 44 H 7.109321 2.106054 2.153128 11.815296 5.000955 45 H 4.119025 8.312176 9.931798 5.643787 7.164713 46 H 2.457040 5.730359 7.888654 5.664871 4.831837 47 H 5.859344 9.680051 11.443575 3.498818 8.942906 48 H 4.855043 7.596736 9.742318 3.503370 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853121 4.508256 17 C 3.587689 3.661124 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763358 4.828571 2.447247 4.711096 6.200492 21 C 4.941911 2.548095 3.665134 6.171528 5.466205 22 C 3.934279 4.628202 6.237231 4.770225 2.452578 23 C 5.091761 5.111419 2.804633 5.212385 6.554950 24 C 4.958615 5.569069 7.078229 5.360962 3.596194 25 C 5.686905 3.496408 4.291719 6.627777 6.184760 26 C 6.194849 6.717988 8.379658 6.637360 4.749027 27 C 5.235704 5.800036 7.084966 5.411813 4.131519 28 C 7.387081 7.837576 9.481637 7.716434 5.997690 29 C 6.600337 7.063825 8.354733 6.686955 5.520034 30 C 7.569652 7.996588 9.478827 7.745892 6.328445 31 C 8.946678 9.316517 10.778634 9.055796 7.742064 32 H 1.093561 2.836905 2.640375 2.156713 2.111293 33 H 2.804313 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141261 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237059 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894179 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131155 2.887205 3.962613 6.447264 5.649761 43 H 4.968757 5.514315 7.241446 5.806998 3.512379 44 H 6.537304 4.480265 5.094930 7.347584 7.024066 45 H 6.384081 6.908007 8.652052 6.940950 4.881735 46 H 4.579955 5.191909 6.236092 4.654931 3.720349 47 H 8.327712 8.744644 10.467194 8.689940 6.895534 48 H 7.060018 7.484251 8.597881 7.016994 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375414 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805970 4.352056 6.840915 4.573872 5.043306 22 C 6.693527 7.347579 1.374771 8.044524 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217416 25 C 4.956723 4.416602 7.272378 5.641805 5.158814 26 C 9.162229 9.209604 2.517896 10.531441 10.576827 27 C 8.138291 7.622347 2.489575 9.448131 8.999690 28 C 10.356837 10.203586 3.790191 11.719912 11.585262 29 C 9.459652 8.791316 3.771811 10.753237 10.159590 30 C 10.498892 10.024471 4.287608 11.829376 11.404248 31 C 11.845394 11.243218 5.719867 13.162130 12.614283 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632501 5.486136 5.771247 34 H 2.901652 4.138220 4.797320 4.180591 5.133444 35 H 4.585685 3.871389 4.122717 5.609731 5.026198 36 H 3.396505 3.027139 5.370721 4.181597 3.873807 37 H 4.567155 4.653688 4.315409 5.530939 5.601406 38 H 4.050254 2.937784 4.959918 5.113313 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845199 2.168397 8.976606 3.404551 1.083821 42 H 3.727551 4.830875 7.113648 4.420538 5.399415 43 H 7.614367 8.389058 2.218597 8.953258 9.637651 44 H 5.848149 4.977509 7.979144 6.432622 5.630219 45 H 9.289909 9.603801 2.749819 10.659580 10.943634 46 H 7.373680 6.661011 2.676362 8.640304 8.028274 47 H 11.289515 11.234506 4.665269 12.660546 12.614381 48 H 9.794303 8.868633 4.638838 11.034996 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929229 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808639 2.546141 9.845983 0.000000 25 C 2.096542 7.723280 5.706255 7.934618 0.000000 26 C 8.868948 3.039611 11.152168 1.406588 9.066622 27 C 7.936403 3.785969 9.804169 1.406209 7.702157 28 C 9.889276 4.425659 12.257752 2.431607 9.869702 29 C 9.059448 4.970881 11.040477 2.431449 8.628014 30 C 9.982951 5.237012 12.215372 2.813405 9.676552 31 C 11.200048 6.645679 13.488122 4.245680 10.739953 32 H 4.987355 4.229479 4.849480 5.704779 6.083195 33 H 3.211532 3.872674 6.152169 4.639159 3.882419 34 H 2.657685 4.647858 5.123997 6.047190 4.151560 35 H 6.444107 4.884759 5.766843 4.929721 6.572526 36 H 6.206066 5.795438 4.357343 6.425137 6.646284 37 H 7.052038 4.632484 5.965932 5.385460 7.644049 38 H 3.708979 5.719580 5.165675 5.633068 3.180315 39 H 4.731571 7.338948 3.378339 7.478494 4.354886 40 H 5.081559 8.537162 2.164755 10.008285 6.384887 41 H 5.827953 9.486181 2.145993 9.897100 5.629580 42 H 1.080824 6.995113 5.199192 8.199061 3.155421 43 H 7.676017 1.079824 9.863066 2.953293 8.538007 44 H 3.141001 8.543573 6.308617 8.499112 1.081058 45 H 9.047035 2.742929 11.397149 2.166785 9.472341 46 H 7.318653 4.048890 8.898923 2.148982 6.977309 47 H 10.750911 5.085912 13.248469 3.414307 10.791257 48 H 9.363655 5.911743 11.191074 3.414182 8.700703 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429628 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460732 1.432275 32 H 6.832050 6.155052 8.101099 7.537018 8.417768 33 H 5.737484 4.919892 6.828996 6.155782 7.016897 34 H 7.088893 6.485698 8.300300 7.790049 8.618194 35 H 6.265256 4.727619 7.209796 5.916503 7.067703 36 H 7.719038 6.400126 8.782339 7.643954 8.757382 37 H 6.542000 5.591788 7.647009 6.848322 7.788457 38 H 6.968489 5.261076 7.813484 6.331170 7.543012 39 H 8.871370 7.075456 9.757759 8.151952 9.444714 40 H 11.180759 10.266053 12.418314 11.598637 12.618271 41 H 11.281334 9.550885 12.218190 10.634126 11.930882 42 H 9.191328 8.490138 10.293141 9.670323 10.518890 43 H 2.930776 4.329793 4.270005 5.333138 5.316471 44 H 9.628247 8.115824 10.317777 8.917032 9.997331 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977622 2.631077 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103282 2.482567 4.865171 4.903081 1.774249 38 H 8.706559 4.050764 2.605249 3.473452 3.495095 39 H 10.594618 4.317731 4.553259 4.597395 3.562718 40 H 13.977865 4.505864 6.160836 4.659638 6.480031 41 H 13.078832 5.804858 6.626887 6.134030 5.586653 42 H 11.782960 4.949542 3.596887 2.559688 6.876187 43 H 6.654798 5.163671 4.723451 5.438736 5.937394 44 H 10.961311 7.016728 4.777740 5.204024 7.174054 45 H 4.590680 6.867131 5.949279 7.117156 6.727721 46 H 4.607561 5.584865 4.428564 5.976703 3.873388 47 H 2.679847 8.980370 7.719618 9.141930 8.228031 48 H 2.681615 8.062944 6.639325 8.306948 6.133129 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089539 4.956700 0.000000 41 H 4.538083 6.305105 4.812202 2.502809 4.302947 42 H 6.468259 7.227326 4.536299 5.386983 4.711025 43 H 6.827231 5.587354 6.720139 8.402110 9.377415 44 H 7.336353 8.394761 3.707972 4.753275 7.210392 45 H 8.027491 6.749898 7.501787 9.376940 11.219762 46 H 5.571664 4.982028 4.346196 6.057594 9.511333 47 H 9.767169 8.559463 8.845167 10.815281 13.320757 48 H 7.890389 7.263330 6.407454 8.122894 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532542 7.670417 0.000000 44 H 5.916976 4.170808 9.359741 0.000000 45 H 11.718433 9.246718 2.269496 10.116275 0.000000 46 H 8.533409 7.936978 4.799432 7.367440 4.300682 47 H 13.268795 11.107484 4.719935 11.245565 2.456076 48 H 10.577489 10.065062 6.354227 8.869301 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062590596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3046 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1478 494. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000001113 -0.000000866 2 9 0.000000203 -0.000001158 0.000000013 3 9 -0.000000175 -0.000000034 -0.000000143 4 8 -0.000000164 0.000000585 0.000000247 5 7 -0.000000014 -0.000000533 0.000001065 6 7 0.000000044 -0.000000026 -0.000000424 7 7 -0.000000404 -0.000000256 0.000001696 8 7 -0.000000397 -0.000000302 0.000001739 9 7 -0.000000111 0.000001535 0.000000042 10 6 -0.000000228 -0.000000133 0.000000111 11 6 0.000000040 -0.000000065 -0.000000633 12 6 -0.000000032 -0.000000424 0.000000378 13 6 -0.000000138 -0.000000105 -0.000000231 14 6 0.000000148 0.000000335 -0.000001103 15 6 0.000000111 -0.000000340 -0.000000698 16 6 0.000000227 -0.000000402 -0.000000871 17 6 0.000000121 0.000000440 0.000000573 18 6 0.000000167 -0.000000244 -0.000000347 19 6 0.000000065 -0.000000593 -0.000000125 20 6 -0.000000050 0.000000519 0.000000077 21 6 0.000000180 -0.000001169 0.000001129 22 6 0.000000304 -0.000000854 -0.000000759 23 6 0.000000265 0.000000019 0.000000008 24 6 0.000000019 0.000000132 -0.000000484 25 6 -0.000000472 -0.000000007 0.000002045 26 6 0.000000233 -0.000000062 -0.000000548 27 6 0.000000006 0.000000738 -0.000000270 28 6 0.000000054 0.000000319 -0.000000540 29 6 0.000000040 0.000001045 0.000000034 30 6 0.000000011 0.000000860 -0.000000164 31 6 -0.000000501 0.000001093 0.000000115 32 1 0.000000338 -0.000000615 -0.000000807 33 1 -0.000000132 -0.000000543 0.000000536 34 1 0.000000075 -0.000000983 0.000000303 35 1 0.000000078 0.000000747 -0.000000906 36 1 0.000000221 0.000000460 -0.000001083 37 1 0.000000278 0.000000200 -0.000001536 38 1 -0.000000101 0.000000456 0.000000582 39 1 -0.000000188 0.000000869 0.000000243 40 1 0.000000149 -0.000000999 -0.000000275 41 1 -0.000000164 0.000000933 0.000000137 42 1 -0.000000186 -0.000001339 0.000001410 43 1 0.000000268 -0.000001175 -0.000000824 44 1 -0.000000483 0.000000268 0.000002259 45 1 0.000000189 -0.000000562 -0.000000601 46 1 -0.000000040 0.000000890 -0.000000148 47 1 0.000000009 0.000000070 -0.000000444 48 1 -0.000000208 0.000001520 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002259 RMS 0.000000646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000077 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -2.64D-11 DEPred=-1.93D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.29451004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47867 0.52133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 -0.00000 0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 -0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 -0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 -0.00000 0.00000 -0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 -0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 -0.00000 0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 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3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.708573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798313 2.573597 2 9 0 -3.572329 -1.095910 1.759669 3 9 0 -7.055160 -1.116411 -1.391834 4 8 0 -0.881664 0.251768 -1.296563 5 7 0 -2.100866 2.061815 0.695099 6 7 0 1.546231 -1.029832 0.246297 7 7 0 -1.783326 2.763936 -0.428287 8 7 0 -3.431129 3.812776 0.715479 9 7 0 8.647345 1.037869 -1.643446 10 6 0 -1.568007 -0.225719 -0.156628 11 6 0 -0.895567 -1.586821 0.253543 12 6 0 -1.421192 0.808184 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814543 -2.554458 -0.941469 15 6 0 0.474558 -1.415532 0.869728 16 6 0 -3.985491 -0.887743 0.477580 17 6 0 -3.549151 -0.280410 -1.777048 18 6 0 2.658456 -1.001096 1.070193 19 6 0 -5.327561 -1.112585 0.206102 20 6 0 -4.888647 -0.493083 -2.102012 21 6 0 -3.084933 2.704285 1.356078 22 6 0 2.416299 -1.385621 2.367689 23 6 0 -5.756778 -0.905728 -1.099521 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611858 3.799154 -0.368146 26 6 0 5.139252 -0.614014 1.258917 27 6 0 4.010810 -0.107287 -0.819311 28 6 0 6.345903 -0.201167 0.711870 29 6 0 5.213349 0.307432 -1.376607 30 6 0 6.392707 0.264627 -0.614117 31 6 0 7.636228 0.691117 -1.182599 32 1 0 -1.540982 -2.026097 1.019279 33 1 0 -0.359508 1.019337 1.139404 34 1 0 -1.841211 0.425657 1.925555 35 1 0 -0.158877 -2.148437 -1.712441 36 1 0 -1.805012 -2.721178 -1.371819 37 1 0 -0.415312 -3.518358 -0.614479 38 1 0 -1.052803 1.212440 -1.364469 39 1 0 -2.850140 0.033517 -2.542590 40 1 0 -6.007877 -1.435813 0.984255 41 1 0 -5.258277 -0.344632 -3.109982 42 1 0 -3.504673 2.338145 2.282329 43 1 0 3.104592 -1.445415 3.197567 44 1 0 -2.617172 4.566072 -1.130049 45 1 0 5.127248 -0.977112 2.280978 46 1 0 3.098141 -0.075167 -1.402103 47 1 0 7.255167 -0.238622 1.301744 48 1 0 5.246840 0.665988 -2.399665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155354 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149220 4.802189 7 N 6.021772 4.783941 6.616475 2.806757 1.362279 8 N 7.242195 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862916 15.851589 9.567669 11.047230 10 C 3.913736 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743285 2.972530 6.414677 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432485 2.948433 14 C 3.922590 4.126607 6.419977 2.829399 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624828 2.762167 3.700684 18 C 2.554217 6.269533 10.021437 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040740 3.852522 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923440 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645592 11.182516 5.224102 6.603766 25 C 7.163255 5.423261 6.704748 4.054563 2.099989 26 C 4.729097 8.739257 12.489298 6.597839 7.739332 27 C 4.998042 8.070472 11.126626 4.928792 6.659657 28 C 6.106560 10.013479 13.596019 7.515096 8.744671 29 C 6.318789 9.433649 12.350865 6.095792 7.801767 30 C 6.798241 10.333821 13.540946 7.306324 8.779790 31 C 8.226543 11.725279 14.803642 8.529977 10.010773 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351896 3.896308 7.469962 2.606864 2.077617 34 H 3.478414 2.310726 6.369325 3.366453 2.063602 35 H 4.396070 4.981467 6.980443 2.540937 5.224346 36 H 4.792161 3.946026 5.489966 3.113943 5.218880 37 H 3.806426 4.633744 7.103605 3.859607 5.974480 38 H 5.276013 4.629981 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498988 42 H 5.943781 3.474261 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242424 6.757203 44 H 8.098451 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715992 12.724780 7.100420 7.999733 46 H 4.926663 7.452106 10.206557 3.994605 5.999552 47 H 6.805867 10.871030 14.588054 8.555682 9.653775 48 H 7.141062 9.908687 12.471241 6.240751 8.094114 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633632 10.642124 12.615632 0.000000 10 C 3.241515 3.009684 4.532244 10.400033 0.000000 11 C 2.504529 4.492448 5.983152 10.077437 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474146 4.460142 11.857895 1.542538 14 C 3.050988 5.430213 7.080513 10.145191 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739070 12.953581 2.585484 17 C 5.533396 3.768997 4.793828 12.268261 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874408 5.290696 5.302367 14.259848 3.879737 20 C 6.870975 4.801306 5.348180 13.630010 3.857804 21 C 6.051687 2.209457 1.326262 12.223764 3.629637 22 C 2.320325 6.532469 7.996595 7.796694 4.857184 23 C 7.427016 5.450257 5.564813 14.544833 4.347098 24 C 2.462242 6.700529 8.589660 5.409710 5.570160 25 C 6.402058 1.327313 1.358541 11.662793 4.163408 26 C 3.756076 7.885385 9.661430 4.843463 6.865993 27 C 2.839148 6.478336 8.550142 4.846445 5.619286 28 C 4.892882 8.727895 10.568921 3.518431 7.961461 29 C 4.227274 7.475773 9.559877 3.520947 6.910816 30 C 5.089623 8.551526 10.529242 2.596307 7.988910 31 C 6.487795 9.674377 11.654778 1.164033 9.306511 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426982 2.165717 34 H 4.051310 3.318354 3.932518 11.096052 2.198731 35 H 2.827600 5.330975 7.220699 9.365193 2.846585 36 H 4.087760 5.565716 7.049370 11.111075 2.785710 37 H 3.283496 6.432211 8.038001 10.195573 3.518495 38 H 3.791745 1.953776 4.091988 9.705729 1.947463 39 H 5.313819 3.614354 5.023481 11.576240 2.721008 40 H 7.600918 6.122091 5.853166 15.093026 4.741138 41 H 7.618099 5.378658 5.937732 14.050920 4.728058 42 H 6.403149 3.239100 2.152896 12.836431 4.033929 43 H 3.363211 7.399810 8.747855 7.766866 5.879750 44 H 7.109317 2.106054 2.153127 11.815292 5.000955 45 H 4.119028 8.312135 9.931748 5.643786 7.164702 46 H 2.457037 5.730405 7.888702 5.664870 4.831853 47 H 5.859346 9.680016 11.443533 3.498818 8.942897 48 H 4.855041 7.596772 9.742358 3.503370 7.229694 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303655 2.231895 19 C 4.457547 4.424164 2.458007 4.874756 5.847800 20 C 4.763359 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628203 6.237232 4.770225 2.452578 23 C 5.091762 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194851 6.717971 8.379653 6.637372 4.749029 27 C 5.235702 5.800052 7.084972 5.411803 4.131518 28 C 7.387083 7.837561 9.481632 7.716444 5.997691 29 C 6.600336 7.063839 8.354738 6.686946 5.520033 30 C 7.569652 7.996587 9.478827 7.745893 6.328445 31 C 8.946678 9.316517 10.778634 9.055796 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384085 6.907978 8.652043 6.940971 4.881738 46 H 4.579952 5.191941 6.236104 4.654908 3.720347 47 H 8.327715 8.744621 10.467187 8.689955 6.895536 48 H 7.060016 7.484275 8.597890 7.016977 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573873 5.043305 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272375 5.641806 5.158813 26 C 9.162224 9.209600 2.517896 10.531438 10.576825 27 C 8.138296 7.622352 2.489575 9.448136 8.999694 28 C 10.356832 10.203582 3.790191 11.719908 11.585260 29 C 9.459656 8.791321 3.771811 10.753241 10.159594 30 C 10.498892 10.024471 4.287608 11.829377 11.404249 31 C 11.845394 11.243218 5.719867 13.162130 12.614284 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873809 37 H 4.567155 4.653689 4.315411 5.530940 5.601408 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399415 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977508 7.979140 6.432624 5.630218 45 H 9.289900 9.603795 2.749820 10.659573 10.943630 46 H 7.373691 6.661021 2.676362 8.640313 8.028282 47 H 11.289508 11.234500 4.665269 12.660540 12.614377 48 H 9.794312 8.868640 4.638838 11.035003 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808636 2.546142 9.845984 0.000000 25 C 2.096542 7.723280 5.706255 7.934613 0.000000 26 C 8.868921 3.039610 11.152166 1.406588 9.066593 27 C 7.936424 3.785971 9.804173 1.406209 7.702180 28 C 9.889252 4.425659 12.257749 2.431607 9.869675 29 C 9.059467 4.970882 11.040480 2.431449 8.628034 30 C 9.982948 5.237013 12.215372 2.813405 9.676548 31 C 11.200045 6.645679 13.488122 4.245680 10.739949 32 H 4.987357 4.229478 4.849482 5.704778 6.083196 33 H 3.211532 3.872675 6.152168 4.639156 3.882418 34 H 2.657685 4.647859 5.123996 6.047188 4.151559 35 H 6.444108 4.884759 5.766844 4.929722 6.572525 36 H 6.206067 5.795438 4.357345 6.425138 6.646284 37 H 7.052039 4.632484 5.965933 5.385463 7.644048 38 H 3.708980 5.719580 5.165676 5.633065 3.180315 39 H 4.731569 7.338948 3.378339 7.478494 4.354883 40 H 5.081561 8.537163 2.164755 10.008285 6.384889 41 H 5.827951 9.486182 2.145993 9.897100 5.629578 42 H 1.080824 6.995114 5.199192 8.199058 3.155421 43 H 7.676021 1.079824 9.863067 2.953293 8.538010 44 H 3.141000 8.543573 6.308618 8.499106 1.081058 45 H 9.046990 2.742927 11.397144 2.166785 9.472294 46 H 7.318696 4.048892 8.898931 2.148982 6.977358 47 H 10.750875 5.085911 13.248464 3.414307 10.791216 48 H 9.363690 5.911745 11.191079 3.414182 8.700743 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460732 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737463 4.919912 6.828979 6.155798 7.016896 34 H 7.088878 6.485713 8.300287 7.790062 8.618194 35 H 6.265269 4.727607 7.209806 5.916493 7.067704 36 H 7.719050 6.400116 8.782348 7.643945 8.757382 37 H 6.542019 5.591772 7.647024 6.848309 7.788459 38 H 6.968475 5.261089 7.813470 6.331181 7.543010 39 H 8.871366 7.075461 9.757755 8.151956 9.444715 40 H 11.180755 10.266057 12.418310 11.598641 12.618271 41 H 11.281332 9.550889 12.218188 10.634130 11.930882 42 H 9.191303 8.490159 10.293118 9.670342 10.518888 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628217 8.115848 10.317748 8.917054 9.997326 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977622 2.631078 1.779307 0.000000 35 H 8.313090 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103282 2.482567 4.865171 4.903082 1.774250 38 H 8.706557 4.050764 2.605250 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597394 3.562719 40 H 13.977865 4.505865 6.160836 4.659637 6.480031 41 H 13.078832 5.804860 6.626886 6.134029 5.586655 42 H 11.782958 4.949544 3.596887 2.559688 6.876188 43 H 6.654799 5.163670 4.723455 5.438740 5.937393 44 H 10.961307 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867135 5.949243 7.117128 6.727742 46 H 4.607560 5.584861 4.428604 5.976732 3.873361 47 H 2.679847 8.980372 7.719591 9.141909 8.228046 48 H 2.681615 8.062941 6.639352 8.306970 6.133110 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538085 6.305108 4.812202 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827230 5.587352 6.720141 8.402111 9.377416 44 H 7.336353 8.394760 3.707971 4.753273 7.210395 45 H 8.027511 6.749931 7.501764 9.376934 11.219756 46 H 5.571643 4.981994 4.346227 6.057604 9.511342 47 H 9.767183 8.559487 8.845148 10.815275 13.320751 48 H 7.890372 7.263305 6.407475 8.122901 11.938891 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916974 4.170808 9.359744 0.000000 45 H 11.718430 9.246675 2.269489 10.116226 0.000000 46 H 8.533415 7.937019 4.799435 7.367490 4.300682 47 H 13.268792 11.107449 4.719933 11.245522 2.456075 48 H 10.577494 10.065095 6.354231 8.869343 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061700658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1629 969. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000001099 -0.000000820 2 9 0.000000194 -0.000001117 -0.000000276 3 9 0.000000025 -0.000000005 -0.000000101 4 8 -0.000000105 0.000000526 0.000000197 5 7 -0.000000166 -0.000000440 0.000001007 6 7 0.000000104 0.000000036 -0.000000500 7 7 -0.000000293 0.000000014 0.000001419 8 7 -0.000000354 -0.000000586 0.000001945 9 7 -0.000000136 0.000001530 0.000000049 10 6 0.000000024 -0.000000060 0.000000024 11 6 0.000000139 -0.000000177 -0.000000609 12 6 -0.000000031 -0.000000560 0.000000479 13 6 0.000000017 -0.000000061 0.000000000 14 6 0.000000171 0.000000340 -0.000001068 15 6 0.000000156 -0.000000367 -0.000000608 16 6 0.000000103 -0.000000570 -0.000000147 17 6 -0.000000066 0.000000485 0.000000092 18 6 0.000000145 -0.000000257 -0.000000544 19 6 0.000000108 -0.000000576 -0.000000168 20 6 -0.000000074 0.000000513 0.000000053 21 6 -0.000000145 -0.000000976 0.000001469 22 6 0.000000223 -0.000000855 -0.000000710 23 6 -0.000000007 -0.000000022 -0.000000082 24 6 0.000000059 0.000000126 -0.000000437 25 6 -0.000000309 -0.000000118 0.000001868 26 6 0.000000146 -0.000000104 -0.000000506 27 6 -0.000000010 0.000000738 -0.000000229 28 6 0.000000066 0.000000267 -0.000000450 29 6 -0.000000047 0.000001088 -0.000000043 30 6 -0.000000023 0.000000858 -0.000000179 31 6 -0.000000312 0.000001151 0.000000045 32 1 0.000000225 -0.000000597 -0.000000798 33 1 -0.000000063 -0.000000560 0.000000519 34 1 0.000000052 -0.000001038 0.000000322 35 1 0.000000097 0.000000759 -0.000000921 36 1 0.000000163 0.000000453 -0.000001098 37 1 0.000000274 0.000000234 -0.000001525 38 1 -0.000000184 0.000000500 0.000000655 39 1 -0.000000145 0.000000889 0.000000201 40 1 0.000000172 -0.000000983 -0.000000300 41 1 -0.000000137 0.000000932 0.000000155 42 1 -0.000000114 -0.000001340 0.000001290 43 1 0.000000288 -0.000001172 -0.000000765 44 1 -0.000000478 0.000000278 0.000002239 45 1 0.000000194 -0.000000587 -0.000000654 46 1 -0.000000076 0.000000915 -0.000000144 47 1 0.000000055 0.000000045 -0.000000446 48 1 -0.000000199 0.000001550 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000020 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.50D-11 DEPred=-1.71D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.65518864D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 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-0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.145005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798308 2.573601 2 9 0 -3.572328 -1.095906 1.759671 3 9 0 -7.055159 -1.116416 -1.391833 4 8 0 -0.881663 0.251766 -1.296563 5 7 0 -2.100867 2.061816 0.695095 6 7 0 1.546231 -1.029831 0.246299 7 7 0 -1.783327 2.763935 -0.428294 8 7 0 -3.431131 3.812776 0.715470 9 7 0 8.647344 1.037871 -1.643445 10 6 0 -1.568006 -0.225719 -0.156628 11 6 0 -0.895567 -1.586820 0.253546 12 6 0 -1.421193 0.808186 0.996139 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814543 -2.554460 -0.941463 15 6 0 0.474558 -1.415530 0.869731 16 6 0 -3.985490 -0.887742 0.477581 17 6 0 -3.549151 -0.280415 -1.777048 18 6 0 2.658456 -1.001095 1.070195 19 6 0 -5.327561 -1.112585 0.206104 20 6 0 -4.888646 -0.493089 -2.102012 21 6 0 -3.084934 2.704287 1.356072 22 6 0 2.416299 -1.385617 2.367691 23 6 0 -5.756777 -0.905732 -1.099520 24 6 0 3.951664 -0.572755 0.506308 25 6 0 -2.611860 3.799153 -0.368155 26 6 0 5.139257 -0.614039 1.258909 27 6 0 4.010806 -0.107262 -0.819302 28 6 0 6.345908 -0.201191 0.711862 29 6 0 5.213344 0.307458 -1.376598 30 6 0 6.392706 0.264628 -0.614117 31 6 0 7.636228 0.691119 -1.182598 32 1 0 -1.540982 -2.026094 1.019283 33 1 0 -0.359509 1.019340 1.139401 34 1 0 -1.841211 0.425661 1.925553 35 1 0 -0.158876 -2.148441 -1.712436 36 1 0 -1.805012 -2.721181 -1.371813 37 1 0 -0.415312 -3.518359 -0.614471 38 1 0 -1.052803 1.212437 -1.364472 39 1 0 -2.850139 0.033510 -2.542591 40 1 0 -6.007876 -1.435811 0.984257 41 1 0 -5.258276 -0.344641 -3.109982 42 1 0 -3.504674 2.338150 2.282323 43 1 0 3.104592 -1.445407 3.197570 44 1 0 -2.617173 4.566069 -1.130060 45 1 0 5.127257 -0.977160 2.280962 46 1 0 3.098133 -0.075124 -1.402087 47 1 0 7.255175 -0.238667 1.301728 48 1 0 5.246831 0.666033 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324005 0.000000 5 N 5.155354 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756419 3.149220 4.802189 7 N 6.021772 4.783940 6.616475 2.806757 1.362279 8 N 7.242196 5.020503 6.470799 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567667 11.047229 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867850 12 C 3.743286 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948432 14 C 3.922590 4.126607 6.419976 2.829400 5.063888 15 C 1.768499 4.155892 7.867704 3.051564 4.330733 16 C 5.261368 1.363008 3.601370 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672150 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703515 21 C 6.040741 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194645 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603767 25 C 7.163256 5.423259 6.704748 4.054563 2.099989 26 C 4.729097 8.739261 12.489299 6.597843 7.739347 27 C 4.998041 8.070467 11.126623 4.928786 6.659643 28 C 6.106560 10.013482 13.596019 7.515099 8.744683 29 C 6.318788 9.433644 12.350862 6.095787 7.801754 30 C 6.798241 10.333820 13.540945 7.306323 8.779790 31 C 8.226542 11.725277 14.803641 8.529976 10.010772 32 H 2.780860 2.353676 6.086636 3.314587 4.138790 33 H 3.351897 3.896307 7.469962 2.606864 2.077617 34 H 3.478415 2.310725 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980442 2.540937 5.224346 36 H 4.792160 3.946026 5.489965 3.113944 5.218879 37 H 3.806426 4.633744 7.103604 3.859608 5.974480 38 H 5.276014 4.629980 6.438368 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943782 3.474259 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242424 6.757203 44 H 8.098452 6.428128 7.214907 4.653271 3.141503 45 H 4.459626 8.715998 12.724782 7.100427 7.999758 46 H 4.926663 7.452097 10.206553 3.994592 5.999523 47 H 6.805867 10.871035 14.588056 8.555687 9.653795 48 H 7.141062 9.908680 12.471237 6.240741 8.094091 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642123 12.615630 0.000000 10 C 3.241515 3.009683 4.532243 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411320 1.555437 13 C 4.693645 3.474146 4.460142 11.857894 1.542538 14 C 3.050988 5.430213 7.080512 10.145192 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359458 4.739069 12.953580 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012517 7.770602 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259847 3.879736 20 C 6.870975 4.801306 5.348180 13.630009 3.857804 21 C 6.051687 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532470 7.996597 7.796693 4.857184 23 C 7.427015 5.450257 5.564813 14.544832 4.347098 24 C 2.462242 6.700530 8.589662 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662791 4.163408 26 C 3.756075 7.885400 9.661448 4.843463 6.865997 27 C 2.839149 6.478320 8.550125 4.846445 5.619280 28 C 4.892882 8.727908 10.568937 3.518430 7.961464 29 C 4.227275 7.475758 9.559861 3.520947 6.910811 30 C 5.089623 8.551525 10.529242 2.596307 7.988910 31 C 6.487795 9.674376 11.654777 1.164033 9.306510 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426981 2.165717 34 H 4.051310 3.318353 3.932517 11.096050 2.198731 35 H 2.827600 5.330975 7.220698 9.365194 2.846585 36 H 4.087760 5.565716 7.049370 11.111075 2.785710 37 H 3.283495 6.432211 8.038000 10.195574 3.518495 38 H 3.791745 1.953776 4.091988 9.705728 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600917 6.122090 5.853165 15.093025 4.741138 41 H 7.618098 5.378658 5.937732 14.050919 4.728058 42 H 6.403150 3.239100 2.152896 12.836429 4.033929 43 H 3.363211 7.399811 8.747856 7.766865 5.879750 44 H 7.109318 2.106054 2.153128 11.815290 5.000955 45 H 4.119026 8.312161 9.931780 5.643786 7.164709 46 H 2.457039 5.730373 7.888669 5.664870 4.831842 47 H 5.859345 9.680037 11.443558 3.498818 8.942902 48 H 4.855043 7.596746 9.742329 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874755 5.847799 20 C 4.763358 4.828570 2.447246 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569068 7.078229 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717982 8.379656 6.637365 4.749028 27 C 5.235703 5.800041 7.084967 5.411810 4.131519 28 C 7.387082 7.837570 9.481635 7.716438 5.997690 29 C 6.600337 7.063829 8.354734 6.686953 5.520034 30 C 7.569652 7.996586 9.478826 7.745893 6.328445 31 C 8.946677 9.316515 10.778633 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514318 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907997 8.652049 6.940958 4.881736 46 H 4.579954 5.191919 6.236096 4.654923 3.720348 47 H 8.327713 8.744635 10.467191 8.689946 6.895535 48 H 7.060017 7.484258 8.597883 7.016989 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840915 4.573873 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956724 4.416601 7.272377 5.641806 5.158813 26 C 9.162227 9.209602 2.517896 10.531440 10.576826 27 C 8.138292 7.622349 2.489575 9.448133 8.999691 28 C 10.356834 10.203584 3.790191 11.719910 11.585261 29 C 9.459652 8.791317 3.771811 10.753238 10.159591 30 C 10.498891 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632500 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609731 5.026199 36 H 3.396505 3.027140 5.370722 4.181597 3.873807 37 H 4.567154 4.653688 4.315410 5.530939 5.601407 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727553 4.830875 7.113648 4.420539 5.399415 43 H 7.614368 8.389060 2.218597 8.953258 9.637651 44 H 5.848149 4.977508 7.979142 6.432623 5.630218 45 H 9.289905 9.603799 2.749819 10.659577 10.943633 46 H 7.373684 6.661015 2.676362 8.640307 8.028276 47 H 11.289512 11.234503 4.665269 12.660544 12.614379 48 H 9.794305 8.868635 4.638838 11.034998 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808637 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706255 7.934615 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066610 27 C 7.936408 3.785970 9.804170 1.406209 7.702162 28 C 9.889266 4.425659 12.257751 2.431607 9.869690 29 C 9.059453 4.970881 11.040478 2.431449 8.628018 30 C 9.982948 5.237013 12.215371 2.813405 9.676548 31 C 11.200044 6.645678 13.488121 4.245679 10.739948 32 H 4.987356 4.229479 4.849481 5.704778 6.083195 33 H 3.211532 3.872676 6.152168 4.639158 3.882418 34 H 2.657685 4.647861 5.123996 6.047189 4.151559 35 H 6.444107 4.884759 5.766843 4.929722 6.572525 36 H 6.206067 5.795437 4.357344 6.425138 6.646284 37 H 7.052038 4.632483 5.965932 5.385462 7.644048 38 H 3.708980 5.719580 5.165676 5.633065 3.180315 39 H 4.731570 7.338949 3.378339 7.478494 4.354884 40 H 5.081560 8.537162 2.164755 10.008284 6.384889 41 H 5.827951 9.486181 2.145993 9.897100 5.629579 42 H 1.080824 6.995116 5.199192 8.199059 3.155421 43 H 7.676021 1.079824 9.863067 2.953293 8.538010 44 H 3.141000 8.543575 6.308617 8.499108 1.081058 45 H 9.047019 2.742928 11.397147 2.166785 9.472323 46 H 7.318666 4.048891 8.898926 2.148982 6.977324 47 H 10.750897 5.085911 13.248467 3.414307 10.791241 48 H 9.363665 5.911743 11.191075 3.414182 8.700714 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737477 4.919898 6.828989 6.155787 7.016895 34 H 7.088888 6.485703 8.300296 7.790053 8.618193 35 H 6.265261 4.727615 7.209800 5.916500 7.067704 36 H 7.719043 6.400123 8.782343 7.643952 8.757382 37 H 6.542007 5.591784 7.647015 6.848319 7.788459 38 H 6.968483 5.261079 7.813478 6.331172 7.543009 39 H 8.871368 7.075458 9.757757 8.151953 9.444714 40 H 11.180757 10.266054 12.418312 11.598638 12.618270 41 H 11.281333 9.550886 12.218189 10.634127 11.930882 42 H 9.191319 8.490144 10.293132 9.670328 10.518887 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628235 8.115830 10.317765 8.917037 9.997326 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977621 2.631077 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504037 4.731509 4.558131 1.775899 37 H 9.103283 2.482567 4.865171 4.903081 1.774249 38 H 8.706556 4.050764 2.605249 3.473452 3.495095 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977864 4.505864 6.160836 4.659637 6.480030 41 H 13.078831 5.804859 6.626886 6.134029 5.586654 42 H 11.782957 4.949543 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723455 5.438740 5.937393 44 H 10.961306 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949266 7.117146 6.727729 46 H 4.607560 5.584863 4.428577 5.976713 3.873379 47 H 2.679847 8.980370 7.719608 9.141922 8.228037 48 H 2.681615 8.062943 6.639333 8.306954 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468260 7.227328 4.536299 5.386982 4.711027 43 H 6.827230 5.587352 6.720141 8.402111 9.377416 44 H 7.336352 8.394760 3.707971 4.753273 7.210394 45 H 8.027499 6.749911 7.501778 9.376938 11.219760 46 H 5.571657 4.982017 4.346205 6.057597 9.511336 47 H 9.767174 8.559472 8.845159 10.815279 13.320754 48 H 7.890384 7.263323 6.407460 8.122896 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916974 4.170808 9.359745 0.000000 45 H 11.718432 9.246703 2.269493 10.116257 0.000000 46 H 8.533411 7.936991 4.799433 7.367455 4.300682 47 H 13.268793 11.107471 4.719934 11.245548 2.456075 48 H 10.577490 10.065072 6.354229 8.869312 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062879826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2432 769. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000001106 -0.000000822 2 9 0.000000183 -0.000001142 -0.000000130 3 9 -0.000000024 -0.000000010 -0.000000110 4 8 -0.000000117 0.000000496 0.000000207 5 7 -0.000000118 -0.000000524 0.000001108 6 7 0.000000071 0.000000011 -0.000000484 7 7 -0.000000287 -0.000000038 0.000001421 8 7 -0.000000282 -0.000000588 0.000001864 9 7 -0.000000175 0.000001514 0.000000066 10 6 -0.000000052 -0.000000111 0.000000039 11 6 0.000000117 -0.000000153 -0.000000631 12 6 -0.000000022 -0.000000546 0.000000452 13 6 -0.000000016 -0.000000064 -0.000000093 14 6 0.000000173 0.000000336 -0.000001086 15 6 0.000000170 -0.000000348 -0.000000654 16 6 0.000000085 -0.000000525 -0.000000404 17 6 -0.000000040 0.000000469 0.000000222 18 6 0.000000133 -0.000000245 -0.000000476 19 6 0.000000081 -0.000000578 -0.000000172 20 6 -0.000000077 0.000000505 0.000000091 21 6 -0.000000126 -0.000000911 0.000001335 22 6 0.000000259 -0.000000865 -0.000000712 23 6 0.000000113 -0.000000002 -0.000000056 24 6 0.000000062 0.000000121 -0.000000421 25 6 -0.000000459 -0.000000011 0.000001988 26 6 0.000000152 -0.000000103 -0.000000493 27 6 -0.000000041 0.000000733 -0.000000254 28 6 0.000000031 0.000000260 -0.000000415 29 6 -0.000000054 0.000001072 -0.000000048 30 6 -0.000000014 0.000000863 -0.000000185 31 6 -0.000000220 0.000001185 -0.000000001 32 1 0.000000257 -0.000000602 -0.000000792 33 1 -0.000000041 -0.000000544 0.000000529 34 1 0.000000056 -0.000001029 0.000000330 35 1 0.000000091 0.000000757 -0.000000914 36 1 0.000000177 0.000000457 -0.000001092 37 1 0.000000273 0.000000231 -0.000001527 38 1 -0.000000171 0.000000520 0.000000633 39 1 -0.000000147 0.000000890 0.000000211 40 1 0.000000169 -0.000000987 -0.000000294 41 1 -0.000000142 0.000000933 0.000000156 42 1 -0.000000116 -0.000001342 0.000001303 43 1 0.000000280 -0.000001173 -0.000000788 44 1 -0.000000469 0.000000261 0.000002248 45 1 0.000000188 -0.000000567 -0.000000646 46 1 -0.000000072 0.000000898 -0.000000149 47 1 0.000000063 0.000000061 -0.000000429 48 1 -0.000000201 0.000001540 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000024 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.82D-11 DEPred=-2.15D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 4.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.77395137D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 0.00000 -0.99501 D11 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0.00000 -0.00000 -0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00132 D52 -0.98189 0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21213 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13664 -0.00000 0.00000 -0.00000 -0.00000 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05832 -0.00000 0.00000 -0.00003 -0.00003 -3.05835 D90 0.08419 -0.00000 0.00000 -0.00003 -0.00003 0.08416 D91 0.08756 -0.00000 0.00000 -0.00003 -0.00003 0.08752 D92 -3.05311 -0.00000 0.00000 -0.00003 -0.00003 -3.05315 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00000 -0.00000 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.927599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798321 2.573595 2 9 0 -3.572329 -1.095911 1.759669 3 9 0 -7.055161 -1.116407 -1.391832 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100864 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783324 2.763935 -0.428287 8 7 0 -3.431125 3.812776 0.715480 9 7 0 8.647343 1.037873 -1.643444 10 6 0 -1.568007 -0.225720 -0.156628 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056807 -0.467987 -0.479438 14 6 0 -0.814545 -2.554459 -0.941470 15 6 0 0.474558 -1.415534 0.869727 16 6 0 -3.985491 -0.887743 0.477580 17 6 0 -3.549152 -0.280409 -1.777047 18 6 0 2.658456 -1.001098 1.070193 19 6 0 -5.327562 -1.112583 0.206103 20 6 0 -4.888648 -0.493080 -2.102011 21 6 0 -3.084930 2.704285 1.356079 22 6 0 2.416299 -1.385627 2.367687 23 6 0 -5.756778 -0.905726 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368146 26 6 0 5.139250 -0.614005 1.258920 27 6 0 4.010811 -0.107294 -0.819314 28 6 0 6.345900 -0.201156 0.711873 29 6 0 5.213349 0.307426 -1.376609 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636227 0.691121 -1.182598 32 1 0 -1.540982 -2.026099 1.019278 33 1 0 -0.359507 1.019334 1.139403 34 1 0 -1.841210 0.425656 1.925554 35 1 0 -0.158878 -2.148438 -1.712442 36 1 0 -1.805014 -2.721178 -1.371821 37 1 0 -0.415314 -3.518359 -0.614481 38 1 0 -1.052802 1.212439 -1.364469 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007878 -1.435811 0.984256 41 1 0 -5.258278 -0.344628 -3.109981 42 1 0 -3.504670 2.338146 2.282330 43 1 0 3.104593 -1.445424 3.197564 44 1 0 -2.617167 4.566072 -1.130048 45 1 0 5.127245 -0.977095 2.280983 46 1 0 3.098143 -0.075181 -1.402108 47 1 0 7.255163 -0.238604 1.301749 48 1 0 5.246841 0.665976 -2.399669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674962 4.289110 6.324005 0.000000 5 N 5.155357 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149219 4.802187 7 N 6.021775 4.783942 6.616475 2.806757 1.362279 8 N 7.242199 5.020506 6.470800 4.819633 2.199063 9 N 9.388163 12.862915 15.851588 9.567667 11.047226 10 C 3.913737 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743288 2.972531 6.414677 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432485 2.948433 14 C 3.922589 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155893 7.867705 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506996 17 C 6.304471 3.629592 3.624828 2.762167 3.700683 18 C 2.554216 6.269533 10.021438 4.438880 5.672147 19 C 6.561748 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040744 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193872 5.194646 5.923442 23 C 7.528236 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645591 11.182516 5.224101 6.603763 25 C 7.163258 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489298 6.597838 7.739325 27 C 4.998042 8.070472 11.126627 4.928793 6.659658 28 C 6.106560 10.013477 13.596018 7.515094 8.744664 29 C 6.318789 9.433649 12.350865 6.095793 7.801767 30 C 6.798241 10.333820 13.540946 7.306323 8.779786 31 C 8.226543 11.725278 14.803642 8.529976 10.010768 32 H 2.780859 2.353678 6.086638 3.314587 4.138791 33 H 3.351900 3.896308 7.469962 2.606864 2.077617 34 H 3.478418 2.310726 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980444 2.540936 5.224346 36 H 4.792159 3.946027 5.489967 3.113943 5.218880 37 H 3.806424 4.633744 7.103606 3.859607 5.974480 38 H 5.276015 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955273 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498988 42 H 5.943785 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153090 6.242426 6.757206 44 H 8.098454 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715989 12.724779 7.100418 7.999723 46 H 4.926663 7.452108 10.206558 3.994608 5.999558 47 H 6.805867 10.871027 14.588053 8.555679 9.653765 48 H 7.141062 9.908688 12.471242 6.240752 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642119 12.615625 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411318 1.555437 13 C 4.693646 3.474146 4.460143 11.857893 1.542538 14 C 3.050989 5.430212 7.080513 10.145192 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953580 2.585484 17 C 5.533396 3.768996 4.793828 12.268260 2.560017 18 C 1.384441 6.012514 7.770599 6.883894 4.468701 19 C 6.874407 5.290696 5.302368 14.259847 3.879737 20 C 6.870975 4.801305 5.348180 13.630009 3.857804 21 C 6.051685 2.209456 1.326262 12.223759 3.629637 22 C 2.320325 6.532470 7.996597 7.796694 4.857185 23 C 7.427016 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700525 8.589657 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662786 4.163408 26 C 3.756076 7.885377 9.661421 4.843463 6.865991 27 C 2.839148 6.478337 8.550144 4.846445 5.619287 28 C 4.892882 8.727887 10.568912 3.518430 7.961458 29 C 4.227274 7.475773 9.559877 3.520947 6.910816 30 C 5.089623 8.551521 10.529237 2.596307 7.988909 31 C 6.487795 9.674372 11.654772 1.164033 9.306509 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937441 2.743818 4.173472 9.426979 2.165717 34 H 4.051309 3.318353 3.932518 11.096049 2.198730 35 H 2.827601 5.330975 7.220699 9.365194 2.846585 36 H 4.087761 5.565716 7.049371 11.111075 2.785710 37 H 3.283498 6.432211 8.038001 10.195576 3.518495 38 H 3.791743 1.953776 4.091988 9.705726 1.947464 39 H 5.313819 3.614353 5.023481 11.576239 2.721008 40 H 7.600917 6.122091 5.853167 15.093025 4.741138 41 H 7.618099 5.378657 5.937731 14.050919 4.728058 42 H 6.403148 3.239100 2.152896 12.836426 4.033930 43 H 3.363211 7.399813 8.747858 7.766866 5.879751 44 H 7.109314 2.106054 2.153127 11.815285 5.000955 45 H 4.119029 8.312125 9.931736 5.643786 7.164699 46 H 2.457037 5.730412 7.888709 5.664870 4.831856 47 H 5.859346 9.680006 11.443520 3.498818 8.942894 48 H 4.855041 7.596775 9.742361 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463463 5.945569 4.303655 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078229 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717965 8.379651 6.637375 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837556 9.481631 7.716447 5.997691 29 C 6.600336 7.063839 8.354739 6.686945 5.520033 30 C 7.569652 7.996584 9.478826 7.745894 6.328445 31 C 8.946677 9.316514 10.778633 9.055797 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661264 4.979686 40 H 5.166475 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384087 6.907971 8.652041 6.940976 4.881739 46 H 4.579952 5.191946 6.236106 4.654904 3.720347 47 H 8.327715 8.744614 10.467185 8.689959 6.895536 48 H 7.060015 7.484277 8.597891 7.016975 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043305 22 C 6.693527 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217417 25 C 4.956726 4.416601 7.272373 5.641807 5.158813 26 C 9.162223 9.209599 2.517896 10.531436 10.576824 27 C 8.138297 7.622353 2.489575 9.448137 8.999695 28 C 10.356831 10.203581 3.790191 11.719907 11.585259 29 C 9.459657 8.791321 3.771811 10.753242 10.159594 30 C 10.498891 10.024470 4.287608 11.829376 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614283 32 H 2.750439 3.860001 4.323019 3.979190 4.826951 33 H 4.150026 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180591 5.133443 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396506 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420541 5.399414 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977508 7.979138 6.432625 5.630218 45 H 9.289898 9.603793 2.749820 10.659572 10.943629 46 H 7.373693 6.661023 2.676362 8.640315 8.028283 47 H 11.289505 11.234498 4.665269 12.660538 12.614376 48 H 9.794312 8.868641 4.638838 11.035004 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808632 2.546142 9.845984 0.000000 25 C 2.096542 7.723281 5.706255 7.934609 0.000000 26 C 8.868913 3.039610 11.152165 1.406588 9.066584 27 C 7.936425 3.785971 9.804173 1.406209 7.702181 28 C 9.889244 4.425659 12.257748 2.431607 9.869666 29 C 9.059467 4.970883 11.040481 2.431449 8.628034 30 C 9.982943 5.237013 12.215372 2.813405 9.676542 31 C 11.200040 6.645679 13.488121 4.245679 10.739943 32 H 4.987358 4.229478 4.849483 5.704778 6.083197 33 H 3.211531 3.872676 6.152168 4.639154 3.882418 34 H 2.657685 4.647861 5.123995 6.047187 4.151559 35 H 6.444108 4.884759 5.766845 4.929724 6.572525 36 H 6.206068 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632483 5.965934 5.385466 7.644048 38 H 3.708980 5.719580 5.165676 5.633063 3.180315 39 H 4.731568 7.338949 3.378339 7.478494 4.354883 40 H 5.081562 8.537163 2.164755 10.008284 6.384890 41 H 5.827950 9.486182 2.145993 9.897100 5.629578 42 H 1.080824 6.995116 5.199193 8.199055 3.155421 43 H 7.676024 1.079824 9.863068 2.953294 8.538013 44 H 3.141000 8.543574 6.308618 8.499102 1.081058 45 H 9.046979 2.742926 11.397143 2.166785 9.472281 46 H 7.318703 4.048893 8.898932 2.148982 6.977365 47 H 10.750863 5.085911 13.248463 3.414307 10.791204 48 H 9.363693 5.911745 11.191080 3.414182 8.700747 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737457 4.919913 6.828973 6.155799 7.016893 34 H 7.088873 6.485714 8.300283 7.790062 8.618192 35 H 6.265272 4.727605 7.209809 5.916492 7.067705 36 H 7.719053 6.400115 8.782351 7.643944 8.757383 37 H 6.542025 5.591771 7.647030 6.848308 7.788461 38 H 6.968470 5.261090 7.813466 6.331181 7.543007 39 H 8.871365 7.075462 9.757754 8.151957 9.444714 40 H 11.180754 10.266058 12.418309 11.598642 12.618271 41 H 11.281332 9.550889 12.218187 10.634130 11.930882 42 H 9.191296 8.490160 10.293111 9.670342 10.518884 43 H 2.930773 4.329796 4.270005 5.333142 5.316473 44 H 9.628207 8.115849 10.317738 8.917054 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977620 2.631079 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558131 1.775899 37 H 9.103284 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553258 4.597393 3.562720 40 H 13.977864 4.505865 6.160836 4.659637 6.480032 41 H 13.078831 5.804861 6.626886 6.134028 5.586656 42 H 11.782953 4.949546 3.596887 2.559689 6.876188 43 H 6.654799 5.163669 4.723457 5.438742 5.937392 44 H 10.961300 7.016730 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949234 7.117121 6.727747 46 H 4.607560 5.584860 4.428610 5.976737 3.873356 47 H 2.679847 8.980372 7.719583 9.141902 8.228050 48 H 2.681615 8.062940 6.639355 8.306972 6.133107 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711029 43 H 6.827229 5.587351 6.720143 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753272 7.210396 45 H 8.027516 6.749940 7.501758 9.376933 11.219754 46 H 5.571639 4.981988 4.346231 6.057606 9.511343 47 H 9.767187 8.559494 8.845142 10.815274 13.320749 48 H 7.890370 7.263302 6.407477 8.122902 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916974 4.170808 9.359747 0.000000 45 H 11.718430 9.246664 2.269488 10.116213 0.000000 46 H 8.533417 7.937025 4.799436 7.367497 4.300682 47 H 13.268790 11.107438 4.719932 11.245508 2.456075 48 H 10.577494 10.065098 6.354232 8.869347 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061756272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3393. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2982 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3393. Iteration 1 A^-1*A deviation from orthogonality is 3.84D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000001090 -0.000000810 2 9 0.000000211 -0.000001107 -0.000000328 3 9 0.000000093 0.000000006 -0.000000086 4 8 -0.000000087 0.000000536 0.000000200 5 7 -0.000000164 -0.000000444 0.000000933 6 7 0.000000100 0.000000061 -0.000000544 7 7 -0.000000302 0.000000065 0.000001435 8 7 -0.000000374 -0.000000603 0.000001979 9 7 -0.000000122 0.000001534 0.000000040 10 6 0.000000083 -0.000000028 -0.000000022 11 6 0.000000177 -0.000000216 -0.000000605 12 6 -0.000000060 -0.000000574 0.000000522 13 6 0.000000063 -0.000000058 0.000000104 14 6 0.000000176 0.000000354 -0.000001051 15 6 0.000000146 -0.000000380 -0.000000581 16 6 0.000000056 -0.000000606 -0.000000029 17 6 -0.000000112 0.000000494 -0.000000030 18 6 0.000000163 -0.000000267 -0.000000587 19 6 0.000000121 -0.000000570 -0.000000189 20 6 -0.000000081 0.000000510 0.000000055 21 6 -0.000000191 -0.000000968 0.000001577 22 6 0.000000199 -0.000000854 -0.000000691 23 6 -0.000000096 -0.000000039 -0.000000100 24 6 0.000000057 0.000000128 -0.000000445 25 6 -0.000000241 -0.000000150 0.000001774 26 6 0.000000136 -0.000000116 -0.000000481 27 6 -0.000000003 0.000000740 -0.000000220 28 6 0.000000095 0.000000284 -0.000000491 29 6 -0.000000029 0.000001097 -0.000000039 30 6 -0.000000016 0.000000860 -0.000000185 31 6 -0.000000351 0.000001136 0.000000071 32 1 0.000000182 -0.000000595 -0.000000795 33 1 -0.000000047 -0.000000567 0.000000514 34 1 0.000000052 -0.000001053 0.000000331 35 1 0.000000100 0.000000757 -0.000000925 36 1 0.000000150 0.000000453 -0.000001099 37 1 0.000000275 0.000000247 -0.000001524 38 1 -0.000000197 0.000000498 0.000000658 39 1 -0.000000141 0.000000893 0.000000192 40 1 0.000000177 -0.000000978 -0.000000308 41 1 -0.000000127 0.000000933 0.000000160 42 1 -0.000000102 -0.000001352 0.000001270 43 1 0.000000291 -0.000001170 -0.000000746 44 1 -0.000000481 0.000000289 0.000002232 45 1 0.000000192 -0.000000594 -0.000000669 46 1 -0.000000087 0.000000918 -0.000000140 47 1 0.000000054 0.000000038 -0.000000445 48 1 -0.000000204 0.000001550 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000032 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 3.41D-11 DEPred=-3.93D-12 R=-8.68D+00 Trust test=-8.68D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.36093088D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 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-0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.846244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798306 2.573604 2 9 0 -3.572329 -1.095903 1.759671 3 9 0 -7.055158 -1.116419 -1.391833 4 8 0 -0.881662 0.251764 -1.296563 5 7 0 -2.100867 2.061817 0.695092 6 7 0 1.546230 -1.029831 0.246301 7 7 0 -1.783326 2.763934 -0.428297 8 7 0 -3.431130 3.812778 0.715465 9 7 0 8.647342 1.037874 -1.643445 10 6 0 -1.568006 -0.225719 -0.156627 11 6 0 -0.895567 -1.586820 0.253549 12 6 0 -1.421193 0.808188 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554461 -0.941459 15 6 0 0.474558 -1.415529 0.869734 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549150 -0.280417 -1.777048 18 6 0 2.658456 -1.001095 1.070196 19 6 0 -5.327560 -1.112585 0.206104 20 6 0 -4.888645 -0.493092 -2.102012 21 6 0 -3.084934 2.704289 1.356068 22 6 0 2.416299 -1.385615 2.367693 23 6 0 -5.756776 -0.905734 -1.099521 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611859 3.799153 -0.368161 26 6 0 5.139260 -0.614054 1.258904 27 6 0 4.010802 -0.107247 -0.819297 28 6 0 6.345910 -0.201205 0.711856 29 6 0 5.213340 0.307474 -1.376592 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636226 0.691121 -1.182598 32 1 0 -1.540982 -2.026092 1.019286 33 1 0 -0.359509 1.019341 1.139401 34 1 0 -1.841212 0.425664 1.925553 35 1 0 -0.158877 -2.148444 -1.712432 36 1 0 -1.805013 -2.721183 -1.371809 37 1 0 -0.415312 -3.518360 -0.614465 38 1 0 -1.052803 1.212435 -1.364473 39 1 0 -2.850138 0.033507 -2.542592 40 1 0 -6.007877 -1.435810 0.984257 41 1 0 -5.258274 -0.344646 -3.109984 42 1 0 -3.504674 2.338153 2.282320 43 1 0 3.104593 -1.445404 3.197571 44 1 0 -2.617172 4.566068 -1.130066 45 1 0 5.127262 -0.977187 2.280952 46 1 0 3.098127 -0.075099 -1.402077 47 1 0 7.255180 -0.238692 1.301719 48 1 0 5.246824 0.666061 -2.399639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155355 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756418 3.149218 4.802189 7 N 6.021773 4.783940 6.616476 2.806757 1.362279 8 N 7.242197 5.020503 6.470800 4.819633 2.199063 9 N 9.388162 12.862914 15.851586 9.567665 11.047226 10 C 3.913736 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743287 2.972529 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126606 6.419974 2.829400 5.063887 15 C 1.768499 4.155892 7.867704 3.051563 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506994 17 C 6.304470 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021436 4.438879 5.672150 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703516 21 C 6.040742 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194645 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645591 11.182515 5.224100 6.603767 25 C 7.163257 5.423259 6.704749 4.054562 2.099989 26 C 4.729097 8.739263 12.489300 6.597845 7.739354 27 C 4.998041 8.070464 11.126621 4.928781 6.659633 28 C 6.106560 10.013484 13.596019 7.515100 8.744689 29 C 6.318788 9.433641 12.350860 6.095782 7.801744 30 C 6.798240 10.333819 13.540944 7.306321 8.779788 31 C 8.226542 11.725276 14.803639 8.529973 10.010769 32 H 2.780860 2.353676 6.086636 3.314587 4.138789 33 H 3.351898 3.896306 7.469962 2.606864 2.077617 34 H 3.478416 2.310724 6.369325 3.366453 2.063602 35 H 4.396070 4.981466 6.980440 2.540938 5.224346 36 H 4.792160 3.946025 5.489963 3.113945 5.218879 37 H 3.806425 4.633743 7.103603 3.859608 5.974480 38 H 5.276014 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893334 40 H 6.955273 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943783 3.474259 6.167609 4.903224 2.136897 43 H 2.457794 6.838932 11.153089 6.242423 6.757204 44 H 8.098453 6.428127 7.214908 4.653271 3.141503 45 H 4.459626 8.716003 12.724783 7.100430 7.999772 46 H 4.926662 7.452092 10.206549 3.994583 5.999505 47 H 6.805867 10.871038 14.588056 8.555689 9.653805 48 H 7.141061 9.908675 12.471234 6.240734 8.094076 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642119 12.615626 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411318 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050988 5.430213 7.080512 10.145192 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359458 4.739069 12.953578 2.585483 17 C 5.533395 3.768997 4.793829 12.268257 2.560017 18 C 1.384441 6.012517 7.770603 6.883893 4.468701 19 C 6.874406 5.290695 5.302366 14.259845 3.879736 20 C 6.870974 4.801307 5.348181 13.630006 3.857804 21 C 6.051687 2.209457 1.326262 12.223760 3.629637 22 C 2.320325 6.532471 7.996598 7.796692 4.857185 23 C 7.427014 5.450258 5.564814 14.544830 4.347098 24 C 2.462242 6.700529 8.589662 5.409709 5.570159 25 C 6.402058 1.327313 1.358541 11.662787 4.163408 26 C 3.756075 7.885408 9.661457 4.843462 6.866000 27 C 2.839150 6.478309 8.550114 4.846444 5.619276 28 C 4.892881 8.727914 10.568944 3.518430 7.961465 29 C 4.227275 7.475747 9.559849 3.520946 6.910807 30 C 5.089623 8.551523 10.529240 2.596307 7.988909 31 C 6.487794 9.674373 11.654774 1.164033 9.306508 32 H 3.334805 5.009849 6.144702 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426979 2.165717 34 H 4.051311 3.318353 3.932517 11.096049 2.198731 35 H 2.827600 5.330975 7.220698 9.365194 2.846585 36 H 4.087760 5.565717 7.049370 11.111076 2.785710 37 H 3.283495 6.432211 8.038000 10.195575 3.518495 38 H 3.791744 1.953776 4.091987 9.705725 1.947463 39 H 5.313818 3.614355 5.023482 11.576237 2.721008 40 H 7.600916 6.122090 5.853165 15.093023 4.741138 41 H 7.618097 5.378659 5.937733 14.050916 4.728058 42 H 6.403150 3.239100 2.152896 12.836426 4.033929 43 H 3.363211 7.399811 8.747857 7.766864 5.879750 44 H 7.109317 2.106054 2.153128 11.815285 5.000955 45 H 4.119025 8.312175 9.931797 5.643786 7.164713 46 H 2.457040 5.730353 7.888648 5.664870 4.831835 47 H 5.859344 9.680047 11.443571 3.498817 8.942905 48 H 4.855043 7.596728 9.742309 3.503369 7.229681 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398046 3.853120 4.508256 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457546 4.424164 2.458007 4.874754 5.847799 20 C 4.763358 4.828570 2.447247 4.711096 6.200492 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212384 6.554950 24 C 4.958615 5.569069 7.078228 5.360963 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194849 6.717988 8.379657 6.637361 4.749028 27 C 5.235704 5.800034 7.084964 5.411815 4.131519 28 C 7.387081 7.837575 9.481636 7.716435 5.997690 29 C 6.600337 7.063822 8.354731 6.686957 5.520034 30 C 7.569651 7.996585 9.478825 7.745893 6.328445 31 C 8.946677 9.316514 10.778631 9.055797 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166473 5.106206 3.433351 5.650705 6.483477 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384081 6.908008 8.652052 6.940950 4.881736 46 H 4.579955 5.191906 6.236090 4.654933 3.720349 47 H 8.327712 8.744643 10.467193 8.689941 6.895534 48 H 7.060018 7.484247 8.597878 7.016996 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352056 6.840915 4.573873 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299760 9.217415 25 C 4.956724 4.416602 7.272377 5.641806 5.158814 26 C 9.162229 9.209603 2.517896 10.531441 10.576827 27 C 8.138289 7.622345 2.489575 9.448130 8.999688 28 C 10.356836 10.203584 3.790191 11.719911 11.585261 29 C 9.459650 8.791314 3.771811 10.753235 10.159588 30 C 10.498890 10.024468 4.287608 11.829375 11.404246 31 C 11.845391 11.243215 5.719866 13.162127 12.614280 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632501 5.486136 5.771246 34 H 2.901652 4.138219 4.797321 4.180591 5.133443 35 H 4.585684 3.871388 4.122717 5.609730 5.026198 36 H 3.396504 3.027139 5.370721 4.181596 3.873806 37 H 4.567154 4.653688 4.315409 5.530938 5.601406 38 H 4.050254 2.937784 4.959917 5.113314 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727553 4.830875 7.113649 4.420540 5.399415 43 H 7.614369 8.389060 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979142 6.432624 5.630219 45 H 9.289909 9.603800 2.749819 10.659580 10.943634 46 H 7.373678 6.661009 2.676362 8.640303 8.028272 47 H 11.289514 11.234504 4.665268 12.660545 12.614380 48 H 9.794301 8.868630 4.638838 11.034994 10.205878 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808637 2.546142 9.845982 0.000000 25 C 2.096542 7.723282 5.706255 7.934614 0.000000 26 C 8.868946 3.039611 11.152168 1.406588 9.066619 27 C 7.936398 3.785970 9.804167 1.406209 7.702150 28 C 9.889273 4.425659 12.257751 2.431607 9.869697 29 C 9.059443 4.970881 11.040475 2.431449 8.628006 30 C 9.982946 5.237012 12.215370 2.813405 9.676545 31 C 11.200042 6.645678 13.488119 4.245679 10.739944 32 H 4.987356 4.229479 4.849481 5.704779 6.083195 33 H 3.211532 3.872677 6.152168 4.639158 3.882418 34 H 2.657685 4.647862 5.123996 6.047190 4.151559 35 H 6.444107 4.884758 5.766842 4.929721 6.572525 36 H 6.206067 5.795437 4.357342 6.425138 6.646284 37 H 7.052038 4.632482 5.965931 5.385462 7.644048 38 H 3.708979 5.719580 5.165676 5.633064 3.180314 39 H 4.731570 7.338949 3.378339 7.478493 4.354884 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827952 9.486181 2.145993 9.897099 5.629580 42 H 1.080824 6.995117 5.199193 8.199060 3.155422 43 H 7.676022 1.079824 9.863067 2.953293 8.538011 44 H 3.141001 8.543575 6.308618 8.499107 1.081058 45 H 9.047035 2.742929 11.397149 2.166785 9.472340 46 H 7.318647 4.048890 8.898921 2.148982 6.977302 47 H 10.750909 5.085912 13.248468 3.414307 10.791253 48 H 9.363648 5.911743 11.191071 3.414182 8.700694 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101099 7.537017 8.417767 33 H 5.737484 4.919890 6.828995 6.155779 7.016895 34 H 7.088894 6.485697 8.300301 7.790047 8.618193 35 H 6.265257 4.727621 7.209797 5.916505 7.067704 36 H 7.719039 6.400127 8.782340 7.643955 8.757383 37 H 6.542001 5.591791 7.647010 6.848325 7.788460 38 H 6.968487 5.261071 7.813480 6.331165 7.543007 39 H 8.871369 7.075454 9.757757 8.151950 9.444712 40 H 11.180759 10.266051 12.418313 11.598636 12.618269 41 H 11.281333 9.550883 12.218188 10.634124 11.930879 42 H 9.191328 8.490135 10.293139 9.670319 10.518886 43 H 2.930776 4.329793 4.270005 5.333138 5.316471 44 H 9.628243 8.115817 10.317771 8.917024 9.997323 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268787 0.000000 34 H 9.977620 2.631077 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103283 2.482567 4.865171 4.903081 1.774249 38 H 8.706553 4.050764 2.605250 3.473452 3.495095 39 H 10.594615 4.317732 4.553259 4.597395 3.562718 40 H 13.977862 4.505863 6.160836 4.659637 6.480029 41 H 13.078828 5.804859 6.626887 6.134029 5.586653 42 H 11.782955 4.949543 3.596887 2.559688 6.876187 43 H 6.654797 5.163670 4.723455 5.438741 5.937393 44 H 10.961301 7.016728 4.777739 5.204024 7.174052 45 H 4.590679 6.867131 5.949279 7.117158 6.727721 46 H 4.607560 5.584865 4.428561 5.976701 3.873390 47 H 2.679847 8.980370 7.719617 9.141930 8.228031 48 H 2.681615 8.062944 6.639321 8.306945 6.133131 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986712 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468260 7.227327 4.536299 5.386983 4.711028 43 H 6.827230 5.587351 6.720141 8.402111 9.377417 44 H 7.336353 8.394760 3.707971 4.753274 7.210394 45 H 8.027491 6.749898 7.501785 9.376939 11.219763 46 H 5.571665 4.982031 4.346191 6.057592 9.511332 47 H 9.767169 8.559464 8.845164 10.815279 13.320756 48 H 7.890390 7.263333 6.407448 8.122891 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718433 9.246719 2.269496 10.116273 0.000000 46 H 8.533407 7.936973 4.799432 7.367432 4.300682 47 H 13.268793 11.107483 4.719935 11.245560 2.456075 48 H 10.577486 10.065056 6.354227 8.869290 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063751230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3335 561. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000001117 -0.000000818 2 9 0.000000142 -0.000001132 -0.000000185 3 9 -0.000000094 -0.000000020 -0.000000126 4 8 -0.000000116 0.000000450 0.000000196 5 7 -0.000000177 -0.000000542 0.000001269 6 7 0.000000081 -0.000000014 -0.000000452 7 7 -0.000000220 -0.000000030 0.000001298 8 7 -0.000000222 -0.000000694 0.000001901 9 7 -0.000000231 0.000001495 0.000000092 10 6 -0.000000094 -0.000000151 0.000000072 11 6 0.000000095 -0.000000150 -0.000000647 12 6 0.000000013 -0.000000592 0.000000435 13 6 -0.000000067 -0.000000059 -0.000000167 14 6 0.000000170 0.000000327 -0.000001098 15 6 0.000000211 -0.000000323 -0.000000668 16 6 0.000000151 -0.000000528 -0.000000340 17 6 -0.000000011 0.000000469 0.000000275 18 6 0.000000092 -0.000000229 -0.000000488 19 6 0.000000086 -0.000000579 -0.000000152 20 6 -0.000000056 0.000000514 0.000000078 21 6 -0.000000171 -0.000000800 0.000001241 22 6 0.000000283 -0.000000866 -0.000000714 23 6 0.000000167 0.000000008 -0.000000047 24 6 0.000000086 0.000000109 -0.000000374 25 6 -0.000000547 0.000000044 0.000002066 26 6 0.000000132 -0.000000105 -0.000000499 27 6 -0.000000083 0.000000725 -0.000000254 28 6 -0.000000023 0.000000214 -0.000000304 29 6 -0.000000121 0.000001070 -0.000000095 30 6 -0.000000047 0.000000854 -0.000000172 31 6 -0.000000016 0.000001256 -0.000000098 32 1 0.000000278 -0.000000599 -0.000000794 33 1 -0.000000027 -0.000000525 0.000000533 34 1 0.000000049 -0.000001020 0.000000320 35 1 0.000000089 0.000000759 -0.000000911 36 1 0.000000183 0.000000458 -0.000001090 37 1 0.000000272 0.000000226 -0.000001528 38 1 -0.000000174 0.000000559 0.000000633 39 1 -0.000000145 0.000000889 0.000000217 40 1 0.000000161 -0.000000992 -0.000000285 41 1 -0.000000151 0.000000933 0.000000148 42 1 -0.000000092 -0.000001329 0.000001269 43 1 0.000000281 -0.000001173 -0.000000796 44 1 -0.000000462 0.000000253 0.000002247 45 1 0.000000190 -0.000000555 -0.000000653 46 1 -0.000000067 0.000000895 -0.000000155 47 1 0.000000090 0.000000070 -0.000000420 48 1 -0.000000194 0.000001547 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 2.23D-11 DEPred=-7.85D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.58514600D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.345701D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798326 2.573593 2 9 0 -3.572328 -1.095910 1.759670 3 9 0 -7.055162 -1.116405 -1.391830 4 8 0 -0.881665 0.251765 -1.296565 5 7 0 -2.100863 2.061814 0.695099 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783323 2.763934 -0.428288 8 7 0 -3.431123 3.812777 0.715480 9 7 0 8.647342 1.037877 -1.643442 10 6 0 -1.568007 -0.225721 -0.156629 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421190 0.808182 0.996140 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554460 -0.941472 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549153 -0.280409 -1.777047 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327562 -1.112582 0.206105 20 6 0 -4.888649 -0.493079 -2.102009 21 6 0 -3.084927 2.704285 1.356079 22 6 0 2.416299 -1.385631 2.367686 23 6 0 -5.756779 -0.905724 -1.099518 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799154 -0.368146 26 6 0 5.139249 -0.614000 1.258922 27 6 0 4.010811 -0.107297 -0.819315 28 6 0 6.345899 -0.201151 0.711875 29 6 0 5.213349 0.307424 -1.376610 30 6 0 6.392705 0.264631 -0.614116 31 6 0 7.636226 0.691124 -1.182596 32 1 0 -1.540982 -2.026100 1.019276 33 1 0 -0.359506 1.019333 1.139401 34 1 0 -1.841208 0.425656 1.925554 35 1 0 -0.158878 -2.148439 -1.712443 36 1 0 -1.805014 -2.721179 -1.371822 37 1 0 -0.415315 -3.518360 -0.614482 38 1 0 -1.052802 1.212438 -1.364470 39 1 0 -2.850142 0.033517 -2.542590 40 1 0 -6.007878 -1.435810 0.984258 41 1 0 -5.258280 -0.344627 -3.109979 42 1 0 -3.504667 2.338147 2.282330 43 1 0 3.104593 -1.445430 3.197563 44 1 0 -2.617166 4.566072 -1.130049 45 1 0 5.127243 -0.977088 2.280986 46 1 0 3.098144 -0.075187 -1.402110 47 1 0 7.255161 -0.238596 1.301753 48 1 0 5.246842 0.665971 -2.399670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149220 4.802185 7 N 6.021777 4.783942 6.616475 2.806757 1.362279 8 N 7.242201 5.020506 6.470800 4.819633 2.199063 9 N 9.388163 12.862914 15.851589 9.567668 11.047222 10 C 3.913738 2.906327 5.694551 1.413687 2.498438 11 C 2.854354 3.110380 6.392898 2.404876 3.867850 12 C 3.743290 2.972531 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126609 6.419979 2.829398 5.063888 15 C 1.768499 4.155892 7.867706 3.051565 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506996 17 C 6.304471 3.629592 3.624829 2.762167 3.700683 18 C 2.554216 6.269532 10.021438 4.438880 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154450 4.703514 21 C 6.040746 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026382 10.193872 5.194648 5.923442 23 C 7.528236 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645590 11.182517 5.224102 6.603761 25 C 7.163260 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739254 12.489298 6.597838 7.739321 27 C 4.998042 8.070472 11.126628 4.928795 6.659658 28 C 6.106560 10.013476 13.596018 7.515094 8.744659 29 C 6.318789 9.433649 12.350866 6.095794 7.801766 30 C 6.798241 10.333819 13.540946 7.306323 8.779783 31 C 8.226543 11.725276 14.803642 8.529976 10.010765 32 H 2.780858 2.353678 6.086638 3.314587 4.138791 33 H 3.351903 3.896308 7.469962 2.606864 2.077617 34 H 3.478419 2.310726 6.369325 3.366453 2.063602 35 H 4.396068 4.981468 6.980446 2.540936 5.224346 36 H 4.792158 3.946028 5.489968 3.113942 5.218880 37 H 3.806422 4.633745 7.103607 3.859607 5.974481 38 H 5.276017 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955273 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943787 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242428 6.757207 44 H 8.098457 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715987 12.724778 7.100417 7.999717 46 H 4.926664 7.452108 10.206560 3.994611 5.999560 47 H 6.805867 10.871025 14.588052 8.555679 9.653760 48 H 7.141062 9.908688 12.471243 6.240753 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538377 4.359459 4.739071 12.953579 2.585483 17 C 5.533397 3.768996 4.793828 12.268260 2.560016 18 C 1.384441 6.012513 7.770597 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259847 3.879736 20 C 6.870976 4.801305 5.348180 13.630010 3.857804 21 C 6.051683 2.209456 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996597 7.796694 4.857185 23 C 7.427016 5.450257 5.564814 14.544832 4.347098 24 C 2.462242 6.700524 8.589654 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662783 4.163409 26 C 3.756077 7.885374 9.661415 4.843463 6.865990 27 C 2.839148 6.478338 8.550144 4.846444 5.619287 28 C 4.892883 8.727883 10.568906 3.518430 7.961457 29 C 4.227274 7.475773 9.559876 3.520947 6.910817 30 C 5.089623 8.551519 10.529233 2.596307 7.988909 31 C 6.487794 9.674369 11.654768 1.164033 9.306509 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051307 3.318353 3.932517 11.096046 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111077 2.785710 37 H 3.283499 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705725 1.947464 39 H 5.313820 3.614353 5.023481 11.576240 2.721007 40 H 7.600917 6.122091 5.853167 15.093024 4.741138 41 H 7.618100 5.378657 5.937731 14.050920 4.728058 42 H 6.403146 3.239100 2.152896 12.836421 4.033930 43 H 3.363211 7.399815 8.747860 7.766866 5.879752 44 H 7.109313 2.106054 2.153127 11.815281 5.000956 45 H 4.119029 8.312120 9.931729 5.643786 7.164698 46 H 2.457036 5.730415 7.888712 5.664870 4.831857 47 H 5.859346 9.680001 11.443513 3.498818 8.942892 48 H 4.855040 7.596776 9.742362 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853123 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847800 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212388 6.554952 24 C 4.958616 5.569063 7.078229 5.360966 3.596194 25 C 5.686905 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717962 8.379651 6.637377 4.749029 27 C 5.235702 5.800053 7.084973 5.411801 4.131518 28 C 7.387083 7.837552 9.481630 7.716449 5.997691 29 C 6.600336 7.063838 8.354739 6.686945 5.520033 30 C 7.569652 7.996582 9.478826 7.745895 6.328445 31 C 8.946678 9.316511 10.778633 9.055799 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839059 4.260864 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894177 2.133264 3.661264 4.979686 40 H 5.166475 5.106206 3.433351 5.650709 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024065 45 H 6.384087 6.907966 8.652040 6.940979 4.881739 46 H 4.579951 5.191948 6.236107 4.654902 3.720347 47 H 8.327715 8.744610 10.467184 8.689962 6.895536 48 H 7.060015 7.484277 8.597891 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840910 4.573874 5.043305 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299761 9.217417 25 C 4.956726 4.416601 7.272373 5.641807 5.158813 26 C 9.162222 9.209599 2.517896 10.531436 10.576824 27 C 8.138297 7.622354 2.489576 9.448137 8.999696 28 C 10.356829 10.203581 3.790191 11.719906 11.585259 29 C 9.459657 8.791322 3.771811 10.753242 10.159596 30 C 10.498891 10.024471 4.287608 11.829376 11.404249 31 C 11.845392 11.243218 5.719867 13.162129 12.614284 32 H 2.750439 3.860001 4.323019 3.979190 4.826950 33 H 4.150026 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180591 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026202 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567156 4.653690 4.315414 5.530941 5.601409 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727556 4.830875 7.113643 4.420541 5.399415 43 H 7.614368 8.389061 2.218597 8.953259 9.637653 44 H 5.848151 4.977508 7.979138 6.432625 5.630218 45 H 9.289897 9.603793 2.749820 10.659570 10.943629 46 H 7.373694 6.661025 2.676363 8.640316 8.028285 47 H 11.289504 11.234498 4.665268 12.660537 12.614376 48 H 9.794313 8.868642 4.638838 11.035005 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808630 2.546142 9.845984 0.000000 25 C 2.096542 7.723282 5.706255 7.934608 0.000000 26 C 8.868908 3.039610 11.152165 1.406588 9.066579 27 C 7.936425 3.785972 9.804174 1.406209 7.702181 28 C 9.889238 4.425659 12.257748 2.431607 9.869661 29 C 9.059466 4.970883 11.040482 2.431449 8.628034 30 C 9.982940 5.237013 12.215372 2.813405 9.676540 31 C 11.200036 6.645679 13.488121 4.245679 10.739940 32 H 4.987358 4.229478 4.849482 5.704778 6.083197 33 H 3.211531 3.872677 6.152168 4.639151 3.882418 34 H 2.657685 4.647861 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572525 36 H 6.206068 5.795437 4.357347 6.425140 6.646284 37 H 7.052039 4.632483 5.965934 5.385467 7.644049 38 H 3.708980 5.719582 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008284 6.384890 41 H 5.827950 9.486183 2.145993 9.897101 5.629578 42 H 1.080824 6.995116 5.199193 8.199052 3.155421 43 H 7.676025 1.079824 9.863068 2.953294 8.538015 44 H 3.141000 8.543576 6.308618 8.499101 1.081058 45 H 9.046972 2.742926 11.397142 2.166785 9.472275 46 H 7.318705 4.048893 8.898934 2.148982 6.977368 47 H 10.750856 5.085910 13.248462 3.414307 10.791198 48 H 9.363693 5.911745 11.191081 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737453 4.919912 6.828968 6.155797 7.016890 34 H 7.088869 6.485713 8.300279 7.790061 8.618189 35 H 6.265274 4.727605 7.209811 5.916492 7.067706 36 H 7.719055 6.400115 8.782353 7.643944 8.757384 37 H 6.542028 5.591771 7.647033 6.848308 7.788463 38 H 6.968469 5.261091 7.813464 6.331181 7.543007 39 H 8.871366 7.075463 9.757755 8.151958 9.444715 40 H 11.180753 10.266058 12.418308 11.598642 12.618270 41 H 11.281332 9.550891 12.218188 10.634132 11.930883 42 H 9.191290 8.490160 10.293105 9.670340 10.518880 43 H 2.930773 4.329797 4.270004 5.333142 5.316473 44 H 9.628203 8.115850 10.317734 8.917054 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268789 0.000000 34 H 9.977616 2.631079 1.779307 0.000000 35 H 8.313092 3.063898 4.267089 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558132 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495093 39 H 10.594618 4.317732 4.553258 4.597393 3.562720 40 H 13.977863 4.505865 6.160836 4.659637 6.480033 41 H 13.078833 5.804860 6.626886 6.134028 5.586658 42 H 11.782949 4.949546 3.596887 2.559689 6.876188 43 H 6.654799 5.163669 4.723459 5.438742 5.937392 44 H 10.961297 7.016730 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949229 7.117116 6.727750 46 H 4.607560 5.584860 4.428611 5.976737 3.873354 47 H 2.679847 8.980372 7.719578 9.141897 8.228053 48 H 2.681615 8.062940 6.639354 8.306971 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718243 2.451172 0.000000 40 H 4.986717 6.178167 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711029 43 H 6.827229 5.587350 6.720144 8.402113 9.377416 44 H 7.336352 8.394761 3.707971 4.753273 7.210395 45 H 8.027519 6.749945 7.501756 9.376933 11.219752 46 H 5.571638 4.981987 4.346234 6.057608 9.511344 47 H 9.767189 8.559498 8.845139 10.815274 13.320747 48 H 7.890369 7.263301 6.407478 8.122904 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916973 4.170808 9.359749 0.000000 45 H 11.718430 9.246656 2.269487 10.116208 0.000000 46 H 8.533419 7.937026 4.799437 7.367501 4.300682 47 H 13.268791 11.107431 4.719932 11.245502 2.456074 48 H 10.577496 10.065098 6.354232 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061711265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3411 3230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2410 727. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001074 -0.000000807 2 9 0.000000233 -0.000001111 -0.000000309 3 9 0.000000136 0.000000011 -0.000000075 4 8 -0.000000084 0.000000582 0.000000216 5 7 -0.000000116 -0.000000416 0.000000792 6 7 0.000000101 0.000000077 -0.000000559 7 7 -0.000000383 0.000000051 0.000001570 8 7 -0.000000473 -0.000000492 0.000001990 9 7 -0.000000215 0.000001503 0.000000081 10 6 0.000000104 0.000000016 -0.000000042 11 6 0.000000196 -0.000000234 -0.000000601 12 6 -0.000000088 -0.000000523 0.000000540 13 6 0.000000091 -0.000000069 0.000000153 14 6 0.000000175 0.000000369 -0.000001038 15 6 0.000000110 -0.000000395 -0.000000579 16 6 0.000000024 -0.000000605 -0.000000054 17 6 -0.000000133 0.000000493 -0.000000063 18 6 0.000000209 -0.000000275 -0.000000575 19 6 0.000000109 -0.000000568 -0.000000223 20 6 -0.000000094 0.000000503 0.000000070 21 6 -0.000000121 -0.000001091 0.000001636 22 6 0.000000189 -0.000000848 -0.000000712 23 6 -0.000000117 -0.000000046 -0.000000094 24 6 0.000000041 0.000000131 -0.000000459 25 6 -0.000000102 -0.000000228 0.000001657 26 6 0.000000014 -0.000000143 -0.000000479 27 6 -0.000000049 0.000000703 -0.000000124 28 6 0.000000099 0.000000200 -0.000000258 29 6 -0.000000271 0.000001103 -0.000000171 30 6 -0.000000153 0.000000814 -0.000000127 31 6 0.000000129 0.000001299 -0.000000142 32 1 0.000000167 -0.000000600 -0.000000790 33 1 -0.000000067 -0.000000586 0.000000509 34 1 0.000000060 -0.000001058 0.000000341 35 1 0.000000102 0.000000754 -0.000000930 36 1 0.000000147 0.000000454 -0.000001100 37 1 0.000000277 0.000000249 -0.000001523 38 1 -0.000000191 0.000000464 0.000000649 39 1 -0.000000144 0.000000892 0.000000192 40 1 0.000000181 -0.000000976 -0.000000313 41 1 -0.000000121 0.000000932 0.000000166 42 1 -0.000000128 -0.000001366 0.000001309 43 1 0.000000279 -0.000001168 -0.000000753 44 1 -0.000000495 0.000000314 0.000002226 45 1 0.000000213 -0.000000599 -0.000000685 46 1 -0.000000071 0.000000932 -0.000000143 47 1 0.000000123 0.000000040 -0.000000445 48 1 -0.000000167 0.000001581 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000051 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -4.41D-11 DEPred=-9.35D-12 R= 4.72D+00 Trust test= 4.72D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.44904049D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 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2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 -0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13837 D88 0.00083 0.00000 0.00000 0.00001 0.00001 0.00084 D89 -3.05836 0.00000 0.00000 0.00008 0.00008 -3.05828 D90 0.08416 0.00000 0.00000 0.00008 0.00008 0.08423 D91 0.08752 0.00000 0.00000 0.00008 0.00008 0.08760 D92 -3.05315 0.00000 0.00000 0.00008 0.00008 -3.05307 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13322 D112 -0.00527 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00134 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.116198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798299 2.573609 2 9 0 -3.572330 -1.095899 1.759673 3 9 0 -7.055156 -1.116425 -1.391835 4 8 0 -0.881661 0.251762 -1.296562 5 7 0 -2.100867 2.061819 0.695087 6 7 0 1.546230 -1.029830 0.246304 7 7 0 -1.783326 2.763933 -0.428303 8 7 0 -3.431131 3.812779 0.715455 9 7 0 8.647340 1.037877 -1.643446 10 6 0 -1.568006 -0.225719 -0.156626 11 6 0 -0.895568 -1.586819 0.253554 12 6 0 -1.421194 0.808190 0.996137 13 6 0 -3.056805 -0.467989 -0.479437 14 6 0 -0.814544 -2.554464 -0.941452 15 6 0 0.474557 -1.415526 0.869738 16 6 0 -3.985490 -0.887740 0.477581 17 6 0 -3.549148 -0.280422 -1.777049 18 6 0 2.658456 -1.001094 1.070198 19 6 0 -5.327560 -1.112585 0.206104 20 6 0 -4.888643 -0.493098 -2.102014 21 6 0 -3.084935 2.704292 1.356061 22 6 0 2.416300 -1.385611 2.367696 23 6 0 -5.756775 -0.905738 -1.099522 24 6 0 3.951664 -0.572755 0.506310 25 6 0 -2.611858 3.799152 -0.368170 26 6 0 5.139265 -0.614082 1.258894 27 6 0 4.010796 -0.107220 -0.819287 28 6 0 6.345915 -0.201232 0.711847 29 6 0 5.213333 0.307502 -1.376583 30 6 0 6.392704 0.264630 -0.614117 31 6 0 7.636225 0.691124 -1.182599 32 1 0 -1.540983 -2.026089 1.019292 33 1 0 -0.359510 1.019344 1.139400 34 1 0 -1.841214 0.425668 1.925553 35 1 0 -0.158877 -2.148448 -1.712426 36 1 0 -1.805013 -2.721187 -1.371801 37 1 0 -0.415312 -3.518361 -0.614455 38 1 0 -1.052802 1.212433 -1.364475 39 1 0 -2.850136 0.033500 -2.542593 40 1 0 -6.007877 -1.435809 0.984257 41 1 0 -5.258271 -0.344655 -3.109986 42 1 0 -3.504677 2.338158 2.282313 43 1 0 3.104593 -1.445395 3.197575 44 1 0 -2.617171 4.566065 -1.130077 45 1 0 5.127272 -0.977239 2.280934 46 1 0 3.098117 -0.075051 -1.402060 47 1 0 7.255189 -0.238741 1.301701 48 1 0 5.246813 0.666110 -2.399623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674961 4.289110 6.324006 0.000000 5 N 5.155356 3.642763 6.245114 2.954563 0.000000 6 N 2.575861 5.338006 8.756417 3.149217 4.802189 7 N 6.021773 4.783940 6.616477 2.806756 1.362278 8 N 7.242198 5.020503 6.470802 4.819632 2.199063 9 N 9.388163 12.862914 15.851584 9.567663 11.047224 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392895 2.404876 3.867849 12 C 3.743288 2.972529 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126605 6.419972 2.829401 5.063887 15 C 1.768499 4.155893 7.867704 3.051563 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269535 10.021436 4.438877 5.672152 19 C 6.561749 2.344075 2.353298 4.887276 4.552746 20 C 7.443158 4.124157 2.363614 4.154452 4.703516 21 C 6.040744 3.852520 6.157229 4.231517 1.348350 22 C 1.725421 6.026385 10.193872 5.194644 5.923444 23 C 7.528237 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645592 11.182514 5.224098 6.603768 25 C 7.163257 5.423259 6.704750 4.054562 2.099989 26 C 4.729097 8.739269 12.489301 6.597848 7.739370 27 C 4.998040 8.070460 11.126617 4.928772 6.659616 28 C 6.106560 10.013489 13.596020 7.515102 8.744702 29 C 6.318788 9.433637 12.350855 6.095774 7.801729 30 C 6.798240 10.333820 13.540942 7.306318 8.779787 31 C 8.226542 11.725277 14.803637 8.529971 10.010768 32 H 2.780860 2.353676 6.086636 3.314588 4.138789 33 H 3.351898 3.896306 7.469962 2.606863 2.077617 34 H 3.478418 2.310724 6.369326 3.366453 2.063602 35 H 4.396069 4.981465 6.980438 2.540938 5.224346 36 H 4.792160 3.946023 5.489961 3.113947 5.218879 37 H 3.806424 4.633743 7.103601 3.859608 5.974480 38 H 5.276014 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893334 40 H 6.955275 2.578507 2.616222 5.859021 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498990 42 H 5.943785 3.474259 6.167610 4.903224 2.136897 43 H 2.457794 6.838934 11.153090 6.242422 6.757205 44 H 8.098453 6.428127 7.214909 4.653270 3.141503 45 H 4.459626 8.716013 12.724786 7.100437 7.999799 46 H 4.926661 7.452083 10.206542 3.994567 5.999473 47 H 6.805867 10.871046 14.588058 8.555694 9.653826 48 H 7.141061 9.908668 12.471227 6.240723 8.094050 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960251 2.263519 0.000000 9 N 7.633632 10.642116 12.615623 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411317 1.555437 13 C 4.693644 3.474146 4.460142 11.857890 1.542538 14 C 3.050987 5.430213 7.080512 10.145194 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538376 4.359458 4.739069 12.953577 2.585483 17 C 5.533394 3.768998 4.793829 12.268255 2.560017 18 C 1.384441 6.012517 7.770604 6.883894 4.468701 19 C 6.874406 5.290696 5.302367 14.259844 3.879736 20 C 6.870972 4.801308 5.348182 13.630003 3.857804 21 C 6.051688 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532471 7.996600 7.796692 4.857185 23 C 7.427013 5.450259 5.564815 14.544828 4.347098 24 C 2.462241 6.700529 8.589663 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662783 4.163407 26 C 3.756074 7.885422 9.661476 4.843463 6.866004 27 C 2.839151 6.478290 8.550094 4.846445 5.619269 28 C 4.892881 8.727927 10.568960 3.518430 7.961469 29 C 4.227276 7.475729 9.559830 3.520947 6.910801 30 C 5.089623 8.551521 10.529238 2.596307 7.988908 31 C 6.487795 9.674370 11.654772 1.164033 9.306507 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426978 2.165716 34 H 4.051312 3.318353 3.932518 11.096049 2.198731 35 H 2.827599 5.330975 7.220698 9.365196 2.846584 36 H 4.087759 5.565717 7.049370 11.111077 2.785711 37 H 3.283495 6.432211 8.038000 10.195577 3.518495 38 H 3.791743 1.953775 4.091987 9.705722 1.947463 39 H 5.313816 3.614356 5.023483 11.576234 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618095 5.378660 5.937735 14.050913 4.728058 42 H 6.403151 3.239100 2.152896 12.836426 4.033929 43 H 3.363212 7.399810 8.747857 7.766863 5.879750 44 H 7.109316 2.106054 2.153128 11.815281 5.000955 45 H 4.119023 8.312202 9.931831 5.643787 7.164721 46 H 2.457042 5.730316 7.888610 5.664871 4.831822 47 H 5.859343 9.680068 11.443598 3.498818 8.942911 48 H 4.855044 7.596698 9.742276 3.503369 7.229671 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924853 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853119 4.508256 17 C 3.587688 3.661124 1.400493 3.653430 4.948146 18 C 3.693382 4.463467 5.945568 4.303652 2.231895 19 C 4.457545 4.424164 2.458007 4.874753 5.847799 20 C 4.763357 4.828571 2.447247 4.711095 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091760 5.111419 2.804633 5.212382 6.554950 24 C 4.958615 5.569070 7.078228 5.360962 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194847 6.718000 8.379660 6.637352 4.749027 27 C 5.235704 5.800022 7.084958 5.411823 4.131519 28 C 7.387080 7.837585 9.481638 7.716428 5.997690 29 C 6.600338 7.063812 8.354726 6.686964 5.520034 30 C 7.569651 7.996585 9.478824 7.745893 6.328445 31 C 8.946677 9.316514 10.778630 9.055798 7.742063 32 H 1.093561 2.836904 2.640375 2.156713 2.111293 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782073 1.089290 2.839060 4.260863 3.141264 35 H 2.173296 4.203744 3.569620 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423142 2.761003 3.798055 3.772360 39 H 3.776798 3.894179 2.133264 3.661263 4.979685 40 H 5.166473 5.106206 3.433351 5.650704 6.483478 41 H 5.647083 5.736938 3.432412 5.415949 7.060473 42 H 5.131156 2.887205 3.962614 6.447265 5.649762 43 H 4.968757 5.514320 7.241448 5.806997 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024064 45 H 6.384078 6.908029 8.652058 6.940935 4.881734 46 H 4.579957 5.191881 6.236080 4.654950 3.720350 47 H 8.327711 8.744659 10.467198 8.689931 6.895534 48 H 7.060019 7.484229 8.597870 7.017008 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805972 4.352056 6.840917 4.573874 5.043308 22 C 6.693529 7.347579 1.374771 8.044526 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299760 9.217413 25 C 4.956724 4.416602 7.272377 5.641807 5.158815 26 C 9.162233 9.209604 2.517895 10.531444 10.576827 27 C 8.138285 7.622340 2.489575 9.448126 8.999683 28 C 10.356839 10.203585 3.790191 11.719913 11.585261 29 C 9.459645 8.791308 3.771810 10.753231 10.159583 30 C 10.498890 10.024466 4.287608 11.829374 11.404244 31 C 11.845390 11.243213 5.719866 13.162127 12.614278 32 H 2.750438 3.860001 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632503 5.486136 5.771247 34 H 2.901652 4.138220 4.797323 4.180591 5.133444 35 H 4.585683 3.871386 4.122716 5.609728 5.026195 36 H 3.396502 3.027139 5.370720 4.181593 3.873805 37 H 4.567153 4.653687 4.315408 5.530937 5.601405 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727554 4.830876 7.113651 4.420540 5.399416 43 H 7.614370 8.389059 2.218597 8.953261 9.637652 44 H 5.848150 4.977509 7.979142 6.432624 5.630220 45 H 9.289916 9.603804 2.749819 10.659586 10.943636 46 H 7.373670 6.661000 2.676362 8.640295 8.028264 47 H 11.289520 11.234507 4.665268 12.660550 12.614382 48 H 9.794293 8.868622 4.638838 11.034987 10.205871 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808639 2.546141 9.845982 0.000000 25 C 2.096543 7.723283 5.706257 7.934614 0.000000 26 C 8.868964 3.039612 11.152169 1.406588 9.066636 27 C 7.936381 3.785969 9.804162 1.406209 7.702130 28 C 9.889288 4.425660 12.257752 2.431607 9.869712 29 C 9.059426 4.970880 11.040470 2.431449 8.627986 30 C 9.982945 5.237012 12.215368 2.813405 9.676543 31 C 11.200041 6.645678 13.488117 4.245679 10.739941 32 H 4.987355 4.229479 4.849481 5.704779 6.083195 33 H 3.211532 3.872678 6.152169 4.639159 3.882418 34 H 2.657685 4.647865 5.123996 6.047192 4.151559 35 H 6.444107 4.884757 5.766839 4.929720 6.572525 36 H 6.206066 5.795436 4.357340 6.425137 6.646284 37 H 7.052038 4.632480 5.965930 5.385460 7.644048 38 H 3.708979 5.719580 5.165676 5.633064 3.180314 39 H 4.731571 7.338948 3.378339 7.478491 4.354885 40 H 5.081562 8.537165 2.164755 10.008284 6.384890 41 H 5.827954 9.486181 2.145993 9.897096 5.629581 42 H 1.080824 6.995120 5.199194 8.199062 3.155422 43 H 7.676023 1.079824 9.863068 2.953292 8.538010 44 H 3.141001 8.543576 6.308619 8.499107 1.081058 45 H 9.047067 2.742930 11.397152 2.166785 9.472371 46 H 7.318614 4.048889 8.898914 2.148982 6.977263 47 H 10.750933 5.085912 13.248470 3.414307 10.791278 48 H 9.363620 5.911742 11.191064 3.414182 8.700659 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832049 6.155053 8.101098 7.537019 8.417768 33 H 5.737498 4.919875 6.829007 6.155767 7.016895 34 H 7.088907 6.485686 8.300311 7.790038 8.618193 35 H 6.265248 4.727630 7.209790 5.916513 7.067705 36 H 7.719031 6.400135 8.782333 7.643962 8.757383 37 H 6.541988 5.591804 7.647000 6.848336 7.788460 38 H 6.968495 5.261059 7.813487 6.331153 7.543005 39 H 8.871369 7.075448 9.757757 8.151944 9.444709 40 H 11.180762 10.266047 12.418316 11.598632 12.618269 41 H 11.281332 9.550878 12.218187 10.634119 11.930876 42 H 9.191346 8.490119 10.293154 9.670304 10.518886 43 H 2.930777 4.329791 4.270006 5.333137 5.316470 44 H 9.628261 8.115795 10.317786 8.917002 9.997320 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332537 3.268787 0.000000 34 H 9.977620 2.631076 1.779306 0.000000 35 H 8.313092 3.063898 4.267091 4.763530 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103285 2.482567 4.865171 4.903081 1.774249 38 H 8.706551 4.050764 2.605250 3.473452 3.495095 39 H 10.594612 4.317732 4.553260 4.597395 3.562716 40 H 13.977862 4.505863 6.160836 4.659637 6.480027 41 H 13.078825 5.804859 6.626887 6.134030 5.586650 42 H 11.782955 4.949542 3.596887 2.559688 6.876187 43 H 6.654796 5.163671 4.723455 5.438743 5.937393 44 H 10.961298 7.016728 4.777739 5.204024 7.174052 45 H 4.590680 6.867128 5.949304 7.117179 6.727706 46 H 4.607560 5.584867 4.428533 5.976680 3.873411 47 H 2.679847 8.980368 7.719635 9.141946 8.228021 48 H 2.681615 8.062945 6.639301 8.306929 6.133145 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170385 4.718241 2.451173 0.000000 40 H 4.986710 6.178162 6.089540 4.956700 0.000000 41 H 4.538082 6.305104 4.812203 2.502809 4.302947 42 H 6.468259 7.227327 4.536299 5.386983 4.711028 43 H 6.827230 5.587351 6.720140 8.402110 9.377419 44 H 7.336353 8.394760 3.707970 4.753274 7.210395 45 H 8.027478 6.749875 7.501799 9.376942 11.219769 46 H 5.571681 4.982056 4.346165 6.057582 9.511324 47 H 9.767160 8.559448 8.845175 10.815281 13.320761 48 H 7.890402 7.263352 6.407429 8.122882 11.938876 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670425 0.000000 44 H 5.916977 4.170809 9.359744 0.000000 45 H 11.718434 9.246751 2.269500 10.116305 0.000000 46 H 8.533399 7.936943 4.799429 7.367391 4.300681 47 H 13.268793 11.107508 4.719936 11.245586 2.456076 48 H 10.577478 10.065030 6.354225 8.869252 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064204071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3537. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2436 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001146 -0.000000818 2 9 0.000000109 -0.000001118 -0.000000251 3 9 -0.000000132 -0.000000024 -0.000000136 4 8 -0.000000111 0.000000393 0.000000165 5 7 -0.000000237 -0.000000560 0.000001442 6 7 0.000000120 -0.000000042 -0.000000394 7 7 -0.000000125 0.000000011 0.000001099 8 7 -0.000000121 -0.000000822 0.000001912 9 7 -0.000000211 0.000001501 0.000000085 10 6 -0.000000101 -0.000000196 0.000000107 11 6 0.000000069 -0.000000127 -0.000000655 12 6 0.000000055 -0.000000662 0.000000406 13 6 -0.000000083 -0.000000041 -0.000000227 14 6 0.000000177 0.000000303 -0.000001116 15 6 0.000000246 -0.000000300 -0.000000673 16 6 0.000000188 -0.000000551 -0.000000202 17 6 0.000000004 0.000000479 0.000000275 18 6 0.000000054 -0.000000203 -0.000000538 19 6 0.000000094 -0.000000579 -0.000000127 20 6 -0.000000058 0.000000519 0.000000056 21 6 -0.000000269 -0.000000651 0.000001168 22 6 0.000000307 -0.000000864 -0.000000719 23 6 0.000000177 0.000000015 -0.000000059 24 6 0.000000118 0.000000105 -0.000000355 25 6 -0.000000675 0.000000095 0.000002205 26 6 0.000000164 -0.000000076 -0.000000555 27 6 -0.000000049 0.000000731 -0.000000268 28 6 -0.000000053 0.000000242 -0.000000388 29 6 -0.000000011 0.000001059 -0.000000027 30 6 -0.000000057 0.000000852 -0.000000172 31 6 -0.000000181 0.000001201 -0.000000030 32 1 0.000000293 -0.000000595 -0.000000793 33 1 -0.000000005 -0.000000504 0.000000537 34 1 0.000000030 -0.000001018 0.000000316 35 1 0.000000088 0.000000766 -0.000000905 36 1 0.000000180 0.000000456 -0.000001091 37 1 0.000000268 0.000000222 -0.000001528 38 1 -0.000000182 0.000000606 0.000000650 39 1 -0.000000131 0.000000892 0.000000216 40 1 0.000000160 -0.000000995 -0.000000280 41 1 -0.000000158 0.000000934 0.000000142 42 1 -0.000000067 -0.000001311 0.000001231 43 1 0.000000296 -0.000001175 -0.000000787 44 1 -0.000000448 0.000000223 0.000002258 45 1 0.000000189 -0.000000546 -0.000000636 46 1 -0.000000063 0.000000889 -0.000000161 47 1 0.000000069 0.000000078 -0.000000428 48 1 -0.000000197 0.000001535 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000054 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 5.00D-11 DEPred=-2.12D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.83495887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48128 0.51872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 0.00000 2.78620 R34 2.62643 0.00000 -0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 -0.00000 0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 -0.00000 0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 0.00000 1.87838 A3 2.10012 0.00000 -0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 -0.00000 0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 -0.00000 0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 -0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 -0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 -0.00000 0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 -0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 -0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 -0.00000 0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 -0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 -0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 -0.00000 0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 0.00000 2.21019 A48 2.04695 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.762164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798315 2.573600 2 9 0 -3.572328 -1.095904 1.759672 3 9 0 -7.055160 -1.116414 -1.391830 4 8 0 -0.881663 0.251763 -1.296565 5 7 0 -2.100864 2.061816 0.695092 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783324 2.763934 -0.428296 8 7 0 -3.431126 3.812778 0.715467 9 7 0 8.647341 1.037879 -1.643442 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421191 0.808186 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941463 15 6 0 0.474557 -1.415532 0.869731 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549151 -0.280416 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888647 -0.493089 -2.102011 21 6 0 -3.084930 2.704289 1.356070 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905731 -1.099519 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799153 -0.368159 26 6 0 5.139257 -0.614040 1.258909 27 6 0 4.010804 -0.107259 -0.819301 28 6 0 6.345907 -0.201190 0.711862 29 6 0 5.213341 0.307463 -1.376596 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691125 -1.182596 32 1 0 -1.540983 -2.026095 1.019284 33 1 0 -0.359507 1.019338 1.139399 34 1 0 -1.841210 0.425662 1.925552 35 1 0 -0.158878 -2.148444 -1.712435 36 1 0 -1.805014 -2.721183 -1.371812 37 1 0 -0.415314 -3.518361 -0.614469 38 1 0 -1.052802 1.212434 -1.364474 39 1 0 -2.850140 0.033508 -2.542591 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258277 -0.344641 -3.109981 42 1 0 -3.504670 2.338153 2.282321 43 1 0 3.104593 -1.445415 3.197568 44 1 0 -2.617168 4.566068 -1.130064 45 1 0 5.127257 -0.977162 2.280961 46 1 0 3.098131 -0.075120 -1.402085 47 1 0 7.255174 -0.238666 1.301728 48 1 0 5.246828 0.666041 -2.399646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155359 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149219 4.802187 7 N 6.021776 4.783941 6.616475 2.806757 1.362279 8 N 7.242201 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862913 15.851587 9.567666 11.047222 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330733 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438880 5.672148 19 C 6.561748 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040746 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026383 10.193871 5.194647 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645590 11.182515 5.224101 6.603763 25 C 7.163260 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597843 7.739344 27 C 4.998041 8.070465 11.126623 4.928784 6.659637 28 C 6.106560 10.013481 13.596019 7.515099 8.744679 29 C 6.318788 9.433642 12.350862 6.095785 7.801747 30 C 6.798241 10.333818 13.540945 7.306321 8.779784 31 C 8.226542 11.725276 14.803641 8.529974 10.010765 32 H 2.780859 2.353677 6.086636 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946027 5.489965 3.113944 5.218880 37 H 3.806422 4.633744 7.103605 3.859608 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955273 2.578507 2.616222 5.859020 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943787 3.474260 6.167609 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242426 6.757207 44 H 8.098456 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715998 12.724782 7.100428 7.999757 46 H 4.926662 7.452096 10.206552 3.994590 5.999516 47 H 6.805867 10.871034 14.588056 8.555687 9.653791 48 H 7.141062 9.908678 12.471236 6.240739 8.094083 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633632 10.642115 12.615620 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533395 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468701 19 C 6.874407 5.290696 5.302367 14.259846 3.879736 20 C 6.870974 4.801306 5.348181 13.630008 3.857804 21 C 6.051684 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857186 23 C 7.427015 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700526 8.589658 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662782 4.163408 26 C 3.756075 7.885397 9.661444 4.843463 6.865997 27 C 2.839149 6.478314 8.550118 4.846445 5.619278 28 C 4.892882 8.727904 10.568932 3.518430 7.961463 29 C 4.227275 7.475751 9.559852 3.520947 6.910809 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487795 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426975 2.165717 34 H 4.051308 3.318353 3.932517 11.096046 2.198730 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049370 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313819 3.614355 5.023482 11.576238 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618098 5.378658 5.937733 14.050918 4.728058 42 H 6.403147 3.239100 2.152896 12.836421 4.033929 43 H 3.363211 7.399814 8.747859 7.766865 5.879751 44 H 7.109315 2.106054 2.153127 11.815280 5.000955 45 H 4.119026 8.312160 9.931778 5.643786 7.164709 46 H 2.457039 5.730366 7.888661 5.664870 4.831840 47 H 5.859345 9.680033 11.443553 3.498818 8.942901 48 H 4.855042 7.596737 9.742318 3.503369 7.229684 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569066 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717980 8.379655 6.637366 4.749028 27 C 5.235703 5.800037 7.084966 5.411813 4.131519 28 C 7.387082 7.837567 9.481634 7.716439 5.997690 29 C 6.600337 7.063824 8.354733 6.686955 5.520034 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946678 9.316511 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839060 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514321 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907996 8.652049 6.940958 4.881737 46 H 4.579954 5.191914 6.236094 4.654926 3.720348 47 H 8.327713 8.744633 10.467191 8.689947 6.895535 48 H 7.060017 7.484252 8.597881 7.016992 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573874 5.043306 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641806 5.158814 26 C 9.162227 9.209602 2.517896 10.531439 10.576826 27 C 8.138291 7.622348 2.489575 9.448132 8.999690 28 C 10.356834 10.203583 3.790191 11.719909 11.585261 29 C 9.459651 8.791316 3.771811 10.753237 10.159590 30 C 10.498890 10.024469 4.287608 11.829375 11.404247 31 C 11.845391 11.243216 5.719867 13.162128 12.614282 32 H 2.750438 3.860001 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797319 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830875 7.113646 4.420540 5.399415 43 H 7.614369 8.389061 2.218597 8.953259 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289905 9.603799 2.749819 10.659577 10.943633 46 H 7.373682 6.661013 2.676362 8.640306 8.028275 47 H 11.289511 11.234503 4.665268 12.660543 12.614379 48 H 9.794303 8.868633 4.638838 11.034996 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808633 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934611 0.000000 26 C 8.868934 3.039611 11.152167 1.406588 9.066607 27 C 7.936402 3.785970 9.804169 1.406209 7.702155 28 C 9.889261 4.425659 12.257750 2.431607 9.869685 29 C 9.059445 4.970881 11.040477 2.431449 8.628010 30 C 9.982941 5.237013 12.215371 2.813405 9.676540 31 C 11.200037 6.645679 13.488120 4.245679 10.739940 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211532 3.872678 6.152168 4.639154 3.882418 34 H 2.657685 4.647862 5.123996 6.047187 4.151559 35 H 6.444107 4.884758 5.766844 4.929723 6.572525 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052039 4.632481 5.965932 5.385465 7.644048 38 H 3.708979 5.719582 5.165676 5.633063 3.180315 39 H 4.731570 7.338949 3.378339 7.478494 4.354884 40 H 5.081561 8.537163 2.164755 10.008283 6.384889 41 H 5.827952 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995118 5.199193 8.199055 3.155421 43 H 7.676025 1.079824 9.863068 2.953293 8.538014 44 H 3.141000 8.543577 6.308618 8.499104 1.081058 45 H 9.047017 2.742928 11.397147 2.166785 9.472322 46 H 7.318659 4.048891 8.898925 2.148982 6.977316 47 H 10.750893 5.085911 13.248466 3.414307 10.791236 48 H 9.363655 5.911743 11.191074 3.414182 8.700703 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737474 4.919893 6.828986 6.155781 7.016891 34 H 7.088886 6.485699 8.300293 7.790048 8.618189 35 H 6.265262 4.727618 7.209801 5.916503 7.067706 36 H 7.719044 6.400125 8.782344 7.643954 8.757384 37 H 6.542009 5.591788 7.647018 6.848323 7.788463 38 H 6.968482 5.261075 7.813475 6.331167 7.543006 39 H 8.871368 7.075457 9.757757 8.151952 9.444713 40 H 11.180757 10.266053 12.418311 11.598637 12.618269 41 H 11.281333 9.550886 12.218189 10.634127 11.930881 42 H 9.191316 8.490138 10.293127 9.670321 10.518881 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628231 8.115823 10.317759 8.917027 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731509 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317732 4.553259 4.597394 3.562719 40 H 13.977862 4.505864 6.160836 4.659637 6.480031 41 H 13.078831 5.804859 6.626886 6.134029 5.586655 42 H 11.782950 4.949544 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438743 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949265 7.117146 6.727729 46 H 4.607560 5.584863 4.428571 5.976708 3.873383 47 H 2.679847 8.980370 7.719605 9.141920 8.228038 48 H 2.681615 8.062943 6.639326 8.306949 6.133126 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587350 6.720143 8.402112 9.377416 44 H 7.336352 8.394760 3.707971 4.753274 7.210394 45 H 8.027499 6.749911 7.501777 9.376938 11.219759 46 H 5.571659 4.982022 4.346200 6.057596 9.511335 47 H 9.767175 8.559474 8.845157 10.815278 13.320753 48 H 7.890386 7.263327 6.407454 8.122894 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718432 9.246701 2.269493 10.116255 0.000000 46 H 8.533410 7.936984 4.799433 7.367446 4.300682 47 H 13.268793 11.107467 4.719934 11.245543 2.456075 48 H 10.577489 10.065063 6.354229 8.869300 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062866095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 5.10D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 3.25D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000001090 -0.000000840 2 9 0.000000183 -0.000001117 -0.000000275 3 9 0.000000087 0.000000007 -0.000000086 4 8 -0.000000104 0.000000518 0.000000186 5 7 -0.000000085 -0.000000505 0.000000983 6 7 0.000000132 0.000000046 -0.000000521 7 7 -0.000000343 0.000000056 0.000001442 8 7 -0.000000355 -0.000000536 0.000001903 9 7 -0.000000146 0.000001527 0.000000051 10 6 0.000000080 -0.000000046 0.000000034 11 6 0.000000151 -0.000000189 -0.000000610 12 6 -0.000000026 -0.000000564 0.000000507 13 6 0.000000061 -0.000000063 0.000000022 14 6 0.000000174 0.000000341 -0.000001064 15 6 0.000000088 -0.000000382 -0.000000578 16 6 0.000000018 -0.000000608 -0.000000083 17 6 -0.000000122 0.000000494 0.000000002 18 6 0.000000200 -0.000000253 -0.000000499 19 6 0.000000093 -0.000000563 -0.000000232 20 6 -0.000000105 0.000000499 0.000000088 21 6 -0.000000170 -0.000000957 0.000001468 22 6 0.000000214 -0.000000854 -0.000000735 23 6 -0.000000024 -0.000000029 -0.000000067 24 6 0.000000031 0.000000129 -0.000000466 25 6 -0.000000296 -0.000000133 0.000001864 26 6 0.000000099 -0.000000116 -0.000000511 27 6 -0.000000009 0.000000729 -0.000000186 28 6 0.000000077 0.000000246 -0.000000386 29 6 -0.000000126 0.000001083 -0.000000072 30 6 -0.000000063 0.000000848 -0.000000174 31 6 -0.000000202 0.000001187 -0.000000001 32 1 0.000000223 -0.000000598 -0.000000795 33 1 -0.000000064 -0.000000559 0.000000516 34 1 0.000000050 -0.000001040 0.000000328 35 1 0.000000104 0.000000764 -0.000000932 36 1 0.000000153 0.000000454 -0.000001101 37 1 0.000000275 0.000000234 -0.000001525 38 1 -0.000000184 0.000000506 0.000000647 39 1 -0.000000123 0.000000897 0.000000201 40 1 0.000000183 -0.000000980 -0.000000305 41 1 -0.000000127 0.000000933 0.000000163 42 1 -0.000000122 -0.000001356 0.000001315 43 1 0.000000282 -0.000001172 -0.000000775 44 1 -0.000000482 0.000000277 0.000002249 45 1 0.000000200 -0.000000580 -0.000000648 46 1 -0.000000064 0.000000909 -0.000000149 47 1 0.000000073 0.000000056 -0.000000440 48 1 -0.000000186 0.000001547 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000017 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.50D-11 DEPred=-1.76D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.91300448D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.964609D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798315 2.573601 2 9 0 -3.572329 -1.095903 1.759672 3 9 0 -7.055159 -1.116414 -1.391831 4 8 0 -0.881663 0.251761 -1.296564 5 7 0 -2.100864 2.061817 0.695091 6 7 0 1.546230 -1.029832 0.246301 7 7 0 -1.783322 2.763933 -0.428298 8 7 0 -3.431125 3.812779 0.715463 9 7 0 8.647339 1.037882 -1.643443 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586822 0.253548 12 6 0 -1.421191 0.808186 0.996138 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554463 -0.941460 15 6 0 0.474557 -1.415532 0.869733 16 6 0 -3.985491 -0.887740 0.477582 17 6 0 -3.549151 -0.280417 -1.777048 18 6 0 2.658456 -1.001097 1.070196 19 6 0 -5.327561 -1.112582 0.206105 20 6 0 -4.888646 -0.493090 -2.102011 21 6 0 -3.084930 2.704290 1.356067 22 6 0 2.416300 -1.385623 2.367691 23 6 0 -5.756777 -0.905731 -1.099519 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799152 -0.368162 26 6 0 5.139258 -0.614048 1.258906 27 6 0 4.010802 -0.107251 -0.819298 28 6 0 6.345908 -0.201197 0.711859 29 6 0 5.213339 0.307471 -1.376593 30 6 0 6.392703 0.264633 -0.614115 31 6 0 7.636224 0.691128 -1.182597 32 1 0 -1.540983 -2.026094 1.019286 33 1 0 -0.359507 1.019338 1.139400 34 1 0 -1.841211 0.425663 1.925552 35 1 0 -0.158878 -2.148446 -1.712433 36 1 0 -1.805014 -2.721185 -1.371810 37 1 0 -0.415314 -3.518362 -0.614466 38 1 0 -1.052801 1.212433 -1.364474 39 1 0 -2.850139 0.033506 -2.542591 40 1 0 -6.007878 -1.435807 0.984259 41 1 0 -5.258276 -0.344643 -3.109982 42 1 0 -3.504671 2.338154 2.282319 43 1 0 3.104594 -1.445414 3.197569 44 1 0 -2.617166 4.566067 -1.130068 45 1 0 5.127260 -0.977177 2.280956 46 1 0 3.098127 -0.075107 -1.402080 47 1 0 7.255177 -0.238679 1.301723 48 1 0 5.246824 0.666055 -2.399641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756419 3.149218 4.802186 7 N 6.021777 4.783941 6.616476 2.806757 1.362279 8 N 7.242202 5.020505 6.470800 4.819632 2.199063 9 N 9.388163 12.862913 15.851585 9.567664 11.047219 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867850 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060680 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126607 6.419976 2.829399 5.063887 15 C 1.768499 4.155893 7.867705 3.051564 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762168 3.700684 18 C 2.554216 6.269533 10.021437 4.438879 5.672148 19 C 6.561749 2.344075 2.353298 4.887276 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703515 21 C 6.040747 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194646 5.923445 23 C 7.528237 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645591 11.182515 5.224099 6.603763 25 C 7.163261 5.423261 6.704749 4.054562 2.099989 26 C 4.729097 8.739262 12.489299 6.597843 7.739347 27 C 4.998041 8.070464 11.126621 4.928781 6.659631 28 C 6.106560 10.013482 13.596019 7.515099 8.744682 29 C 6.318788 9.433641 12.350860 6.095781 7.801741 30 C 6.798240 10.333818 13.540943 7.306319 8.779782 31 C 8.226542 11.725276 14.803639 8.529972 10.010763 32 H 2.780859 2.353677 6.086637 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478421 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980442 2.540937 5.224346 36 H 4.792158 3.946026 5.489965 3.113944 5.218880 37 H 3.806421 4.633744 7.103604 3.859608 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893333 40 H 6.955275 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774822 5.498989 42 H 5.943789 3.474261 6.167608 4.903224 2.136897 43 H 2.457794 6.838933 11.153090 6.242425 6.757207 44 H 8.098457 6.428129 7.214908 4.653271 3.141503 45 H 4.459626 8.716002 12.724783 7.100429 7.999764 46 H 4.926662 7.452093 10.206550 3.994584 5.999506 47 H 6.805867 10.871037 14.588056 8.555687 9.653796 48 H 7.141061 9.908675 12.471234 6.240734 8.094074 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960248 2.263520 0.000000 9 N 7.633631 10.642111 12.615617 0.000000 10 C 3.241513 3.009683 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411313 1.555437 13 C 4.693644 3.474146 4.460142 11.857891 1.542538 14 C 3.050989 5.430212 7.080512 10.145195 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538376 4.359459 4.739070 12.953577 2.585484 17 C 5.533395 3.768997 4.793828 12.268257 2.560017 18 C 1.384441 6.012515 7.770601 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259845 3.879737 20 C 6.870974 4.801307 5.348180 13.630006 3.857804 21 C 6.051684 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532473 7.996600 7.796693 4.857186 23 C 7.427014 5.450258 5.564814 14.544829 4.347098 24 C 2.462241 6.700525 8.589657 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662778 4.163408 26 C 3.756075 7.885400 9.661448 4.843463 6.865998 27 C 2.839149 6.478306 8.550111 4.846445 5.619276 28 C 4.892881 8.727905 10.568935 3.518430 7.961463 29 C 4.227275 7.475743 9.559845 3.520947 6.910806 30 C 5.089623 8.551516 10.529232 2.596307 7.988907 31 C 6.487795 9.674365 11.654765 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051309 3.318353 3.932518 11.096045 2.198730 35 H 2.827601 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565716 7.049370 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195579 3.518495 38 H 3.791742 1.953775 4.091987 9.705721 1.947463 39 H 5.313818 3.614355 5.023481 11.576236 2.721008 40 H 7.600917 6.122091 5.853167 15.093023 4.741138 41 H 7.618097 5.378659 5.937732 14.050916 4.728058 42 H 6.403147 3.239100 2.152896 12.836419 4.033929 43 H 3.363211 7.399814 8.747860 7.766864 5.879751 44 H 7.109313 2.106054 2.153127 11.815275 5.000955 45 H 4.119026 8.312166 9.931787 5.643786 7.164711 46 H 2.457040 5.730353 7.888649 5.664870 4.831835 47 H 5.859344 9.680037 11.443559 3.498818 8.942903 48 H 4.855043 7.596726 9.742307 3.503369 7.229680 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847800 20 C 4.763358 4.828570 2.447247 4.711097 6.200493 21 C 4.941912 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111418 2.804633 5.212385 6.554951 24 C 4.958615 5.569066 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194849 6.717983 8.379656 6.637364 4.749028 27 C 5.235703 5.800032 7.084964 5.411815 4.131519 28 C 7.387081 7.837569 9.481634 7.716438 5.997690 29 C 6.600337 7.063820 8.354731 6.686957 5.520034 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946677 9.316510 10.778630 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514322 7.241448 5.806996 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024064 45 H 6.384082 6.908002 8.652050 6.940954 4.881736 46 H 4.579955 5.191906 6.236091 4.654931 3.720348 47 H 8.327713 8.744636 10.467192 8.689945 6.895535 48 H 7.060017 7.484246 8.597878 7.016995 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352055 6.840913 4.573874 5.043306 22 C 6.693529 7.347580 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217415 25 C 4.956725 4.416602 7.272375 5.641807 5.158814 26 C 9.162228 9.209602 2.517896 10.531440 10.576826 27 C 8.138289 7.622345 2.489575 9.448130 8.999688 28 C 10.356834 10.203583 3.790191 11.719910 11.585260 29 C 9.459649 8.791314 3.771811 10.753235 10.159588 30 C 10.498890 10.024468 4.287608 11.829374 11.404246 31 C 11.845390 11.243214 5.719866 13.162127 12.614280 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138219 4.797320 4.180591 5.133443 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830874 7.113647 4.420540 5.399415 43 H 7.614370 8.389061 2.218597 8.953260 9.637653 44 H 5.848151 4.977508 7.979139 6.432625 5.630219 45 H 9.289908 9.603800 2.749819 10.659579 10.943633 46 H 7.373679 6.661010 2.676362 8.640303 8.028272 47 H 11.289513 11.234503 4.665268 12.660544 12.614379 48 H 9.794301 8.868630 4.638838 11.034994 10.205878 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808633 2.546142 9.845982 0.000000 25 C 2.096542 7.723284 5.706256 7.934609 0.000000 26 C 8.868938 3.039611 11.152167 1.406588 9.066610 27 C 7.936396 3.785970 9.804167 1.406209 7.702147 28 C 9.889264 4.425659 12.257750 2.431607 9.869687 29 C 9.059439 4.970881 11.040475 2.431449 8.628001 30 C 9.982939 5.237013 12.215369 2.813405 9.676537 31 C 11.200034 6.645678 13.488118 4.245679 10.739935 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211532 3.872679 6.152168 4.639154 3.882418 34 H 2.657685 4.647864 5.123996 6.047187 4.151559 35 H 6.444107 4.884757 5.766843 4.929723 6.572525 36 H 6.206067 5.795436 4.357344 6.425139 6.646284 37 H 7.052038 4.632481 5.965932 5.385465 7.644048 38 H 3.708979 5.719582 5.165676 5.633062 3.180314 39 H 4.731569 7.338949 3.378339 7.478492 4.354884 40 H 5.081562 8.537164 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897099 5.629579 42 H 1.080824 6.995120 5.199192 8.199056 3.155421 43 H 7.676026 1.079824 9.863068 2.953293 8.538014 44 H 3.141000 8.543577 6.308619 8.499102 1.081058 45 H 9.047026 2.742928 11.397148 2.166785 9.472329 46 H 7.318649 4.048890 8.898922 2.148982 6.977303 47 H 10.750899 5.085912 13.248467 3.414307 10.791241 48 H 9.363646 5.911743 11.191071 3.414182 8.700691 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832050 6.155051 8.101099 7.537017 8.417768 33 H 5.737478 4.919888 6.828988 6.155777 7.016890 34 H 7.088890 6.485696 8.300296 7.790045 8.618189 35 H 6.265260 4.727621 7.209800 5.916505 7.067706 36 H 7.719042 6.400127 8.782342 7.643956 8.757384 37 H 6.542006 5.591792 7.647015 6.848327 7.788463 38 H 6.968483 5.261070 7.813476 6.331162 7.543004 39 H 8.871368 7.075454 9.757756 8.151949 9.444711 40 H 11.180758 10.266051 12.418312 11.598635 12.618269 41 H 11.281333 9.550884 12.218188 10.634124 11.930879 42 H 9.191321 8.490133 10.293131 9.670316 10.518880 43 H 2.930775 4.329793 4.270005 5.333139 5.316471 44 H 9.628234 8.115814 10.317761 8.917018 9.997314 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731509 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903082 1.774250 38 H 8.706549 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597394 3.562718 40 H 13.977862 4.505864 6.160836 4.659637 6.480031 41 H 13.078828 5.804860 6.626886 6.134029 5.586654 42 H 11.782948 4.949544 3.596887 2.559688 6.876187 43 H 6.654798 5.163670 4.723458 5.438744 5.937392 44 H 10.961292 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949272 7.117152 6.727725 46 H 4.607560 5.584864 4.428562 5.976702 3.873388 47 H 2.679847 8.980370 7.719609 9.141924 8.228035 48 H 2.681615 8.062943 6.639320 8.306944 6.133130 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305106 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386982 4.711028 43 H 6.827229 5.587350 6.720143 8.402112 9.377418 44 H 7.336352 8.394760 3.707970 4.753273 7.210395 45 H 8.027495 6.749905 7.501780 9.376938 11.219762 46 H 5.571664 4.982029 4.346192 6.057593 9.511332 47 H 9.767173 8.559471 8.845159 10.815278 13.320755 48 H 7.890390 7.263333 6.407447 8.122891 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670427 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718432 9.246710 2.269494 10.116262 0.000000 46 H 8.533408 7.936975 4.799433 7.367433 4.300682 47 H 13.268793 11.107473 4.719935 11.245547 2.456075 48 H 10.577486 10.065055 6.354228 8.869286 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063275036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2663. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3499 3256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001105 -0.000000816 2 9 0.000000179 -0.000001115 -0.000000281 3 9 0.000000007 -0.000000006 -0.000000105 4 8 -0.000000107 0.000000491 0.000000204 5 7 -0.000000162 -0.000000503 0.000001100 6 7 0.000000088 0.000000028 -0.000000507 7 7 -0.000000264 0.000000025 0.000001358 8 7 -0.000000287 -0.000000652 0.000001930 9 7 -0.000000153 0.000001522 0.000000057 10 6 0.000000007 -0.000000091 0.000000015 11 6 0.000000139 -0.000000179 -0.000000625 12 6 -0.000000025 -0.000000592 0.000000472 13 6 -0.000000013 -0.000000059 -0.000000024 14 6 0.000000171 0.000000337 -0.000001074 15 6 0.000000174 -0.000000356 -0.000000616 16 6 0.000000112 -0.000000570 -0.000000160 17 6 -0.000000066 0.000000483 0.000000117 18 6 0.000000123 -0.000000248 -0.000000538 19 6 0.000000113 -0.000000570 -0.000000183 20 6 -0.000000061 0.000000514 0.000000069 21 6 -0.000000196 -0.000000867 0.000001413 22 6 0.000000234 -0.000000864 -0.000000698 23 6 0.000000016 -0.000000020 -0.000000069 24 6 0.000000065 0.000000122 -0.000000421 25 6 -0.000000401 -0.000000056 0.000001935 26 6 0.000000158 -0.000000098 -0.000000496 27 6 -0.000000018 0.000000734 -0.000000249 28 6 0.000000052 0.000000282 -0.000000465 29 6 -0.000000011 0.000001078 -0.000000037 30 6 -0.000000016 0.000000859 -0.000000181 31 6 -0.000000311 0.000001153 0.000000044 32 1 0.000000230 -0.000000596 -0.000000797 33 1 -0.000000036 -0.000000543 0.000000525 34 1 0.000000047 -0.000001038 0.000000324 35 1 0.000000094 0.000000758 -0.000000917 36 1 0.000000168 0.000000457 -0.000001094 37 1 0.000000273 0.000000238 -0.000001527 38 1 -0.000000183 0.000000532 0.000000648 39 1 -0.000000141 0.000000889 0.000000209 40 1 0.000000168 -0.000000986 -0.000000295 41 1 -0.000000139 0.000000935 0.000000151 42 1 -0.000000094 -0.000001342 0.000001269 43 1 0.000000290 -0.000001174 -0.000000764 44 1 -0.000000470 0.000000267 0.000002244 45 1 0.000000188 -0.000000567 -0.000000651 46 1 -0.000000079 0.000000897 -0.000000152 47 1 0.000000051 0.000000062 -0.000000434 48 1 -0.000000202 0.000001532 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000020 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.58504358D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 -0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 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-0.00000 -0.00000 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14046 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.004021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798325 2.573594 2 9 0 -3.572327 -1.095908 1.759670 3 9 0 -7.055162 -1.116407 -1.391829 4 8 0 -0.881664 0.251764 -1.296565 5 7 0 -2.100862 2.061815 0.695096 6 7 0 1.546230 -1.029832 0.246298 7 7 0 -1.783322 2.763934 -0.428292 8 7 0 -3.431122 3.812777 0.715475 9 7 0 8.647341 1.037880 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421190 0.808183 0.996139 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554461 -0.941469 15 6 0 0.474557 -1.415535 0.869728 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549153 -0.280411 -1.777047 18 6 0 2.658456 -1.001100 1.070193 19 6 0 -5.327561 -1.112581 0.206106 20 6 0 -4.888649 -0.493082 -2.102009 21 6 0 -3.084927 2.704287 1.356075 22 6 0 2.416299 -1.385631 2.367687 23 6 0 -5.756779 -0.905726 -1.099518 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799153 -0.368151 26 6 0 5.139251 -0.614012 1.258918 27 6 0 4.010809 -0.107285 -0.819310 28 6 0 6.345901 -0.201162 0.711872 29 6 0 5.213346 0.307437 -1.376605 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691126 -1.182595 32 1 0 -1.540983 -2.026098 1.019279 33 1 0 -0.359506 1.019335 1.139401 34 1 0 -1.841209 0.425658 1.925553 35 1 0 -0.158878 -2.148442 -1.712441 36 1 0 -1.805015 -2.721180 -1.371819 37 1 0 -0.415316 -3.518361 -0.614478 38 1 0 -1.052802 1.212436 -1.364472 39 1 0 -2.850141 0.033514 -2.542590 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258280 -0.344631 -3.109979 42 1 0 -3.504667 2.338149 2.282327 43 1 0 3.104593 -1.445430 3.197564 44 1 0 -2.617165 4.566070 -1.130055 45 1 0 5.127247 -0.977111 2.280979 46 1 0 3.098139 -0.075167 -1.402102 47 1 0 7.255164 -0.238616 1.301746 48 1 0 5.246837 0.665994 -2.399662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155361 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802185 7 N 6.021779 4.783942 6.616475 2.806757 1.362279 8 N 7.242203 5.020506 6.470799 4.819633 2.199063 9 N 9.388163 12.862912 15.851588 9.567666 11.047220 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392897 2.404876 3.867850 12 C 3.743292 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762167 3.700683 18 C 2.554216 6.269531 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040748 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194648 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603761 25 C 7.163262 5.423261 6.704748 4.054562 2.099989 26 C 4.729097 8.739255 12.489298 6.597839 7.739327 27 C 4.998042 8.070469 11.126626 4.928791 6.659650 28 C 6.106560 10.013476 13.596018 7.515095 8.744664 29 C 6.318789 9.433645 12.350864 6.095790 7.801758 30 C 6.798241 10.333817 13.540945 7.306322 8.779782 31 C 8.226542 11.725274 14.803641 8.529974 10.010763 32 H 2.780858 2.353677 6.086637 3.314587 4.138791 33 H 3.351904 3.896307 7.469961 2.606865 2.077617 34 H 3.478421 2.310725 6.369324 3.366453 2.063602 35 H 4.396067 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489967 3.113942 5.218880 37 H 3.806421 4.633744 7.103606 3.859607 5.974480 38 H 5.276018 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774822 5.498988 42 H 5.943789 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242428 6.757209 44 H 8.098458 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715990 12.724779 7.100420 7.999729 46 H 4.926663 7.452103 10.206557 3.994604 5.999546 47 H 6.805867 10.871027 14.588053 8.555680 9.653768 48 H 7.141062 9.908683 12.471241 6.240748 8.094105 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642113 12.615618 0.000000 10 C 3.241513 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542539 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359459 4.739071 12.953578 2.585484 17 C 5.533396 3.768996 4.793828 12.268259 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259845 3.879737 20 C 6.870976 4.801305 5.348180 13.630009 3.857804 21 C 6.051682 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532473 7.996599 7.796694 4.857186 23 C 7.427015 5.450257 5.564813 14.544831 4.347098 24 C 2.462241 6.700524 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662780 4.163408 26 C 3.756076 7.885380 9.661423 4.843463 6.865992 27 C 2.839148 6.478329 8.550134 4.846444 5.619283 28 C 4.892882 8.727888 10.568912 3.518430 7.961458 29 C 4.227274 7.475764 9.559867 3.520947 6.910813 30 C 5.089623 8.551517 10.529231 2.596307 7.988908 31 C 6.487794 9.674367 11.654765 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426974 2.165717 34 H 4.051307 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565716 7.049371 11.111078 2.785710 37 H 3.283500 6.432211 8.038001 10.195579 3.518495 38 H 3.791742 1.953775 4.091988 9.705723 1.947463 39 H 5.313820 3.614354 5.023481 11.576239 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618099 5.378657 5.937731 14.050920 4.728058 42 H 6.403145 3.239101 2.152896 12.836419 4.033930 43 H 3.363211 7.399816 8.747862 7.766866 5.879752 44 H 7.109313 2.106054 2.153127 11.815278 5.000955 45 H 4.119028 8.312131 9.931743 5.643786 7.164701 46 H 2.457037 5.730398 7.888695 5.664870 4.831851 47 H 5.859345 9.680009 11.443523 3.498818 8.942894 48 H 4.855041 7.596762 9.742346 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569063 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194851 6.717967 8.379652 6.637374 4.749029 27 C 5.235702 5.800047 7.084970 5.411805 4.131518 28 C 7.387083 7.837556 9.481631 7.716446 5.997691 29 C 6.600336 7.063833 8.354737 6.686949 5.520033 30 C 7.569652 7.996581 9.478825 7.745896 6.328445 31 C 8.946677 9.316509 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483477 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907975 8.652043 6.940973 4.881739 46 H 4.579952 5.191936 6.236103 4.654910 3.720347 47 H 8.327715 8.744616 10.467185 8.689958 6.895536 48 H 7.060015 7.484268 8.597887 7.016980 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352055 6.840911 4.573874 5.043305 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272373 5.641807 5.158813 26 C 9.162222 9.209600 2.517896 10.531436 10.576825 27 C 8.138295 7.622352 2.489575 9.448135 8.999694 28 C 10.356830 10.203582 3.790191 11.719906 11.585260 29 C 9.459654 8.791320 3.771811 10.753240 10.159594 30 C 10.498890 10.024470 4.287608 11.829375 11.404248 31 C 11.845390 11.243217 5.719866 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871392 4.122719 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420540 5.399414 43 H 7.614368 8.389062 2.218597 8.953259 9.637653 44 H 5.848151 4.977507 7.979138 6.432624 5.630218 45 H 9.289899 9.603795 2.749820 10.659572 10.943630 46 H 7.373690 6.661021 2.676362 8.640312 8.028282 47 H 11.289505 11.234499 4.665268 12.660538 12.614377 48 H 9.794309 8.868639 4.638838 11.035001 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118683 8.891064 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706255 7.934607 0.000000 26 C 8.868915 3.039610 11.152165 1.406588 9.066586 27 C 7.936416 3.785971 9.804172 1.406209 7.702172 28 C 9.889244 4.425659 12.257749 2.431607 9.869667 29 C 9.059458 4.970882 11.040480 2.431449 8.628024 30 C 9.982938 5.237013 12.215371 2.813405 9.676538 31 C 11.200034 6.645679 13.488120 4.245679 10.739937 32 H 4.987357 4.229478 4.849481 5.704778 6.083196 33 H 3.211531 3.872679 6.152168 4.639152 3.882418 34 H 2.657685 4.647863 5.123995 6.047185 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632482 5.965933 5.385467 7.644048 38 H 3.708979 5.719583 5.165677 5.633062 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827950 9.486183 2.145993 9.897101 5.629578 42 H 1.080824 6.995118 5.199192 8.199052 3.155421 43 H 7.676027 1.079824 9.863068 2.953294 8.538017 44 H 3.141000 8.543578 6.308618 8.499101 1.081058 45 H 9.046985 2.742927 11.397144 2.166785 9.472289 46 H 7.318689 4.048892 8.898931 2.148982 6.977351 47 H 10.750866 5.085911 13.248463 3.414307 10.791208 48 H 9.363680 5.911745 11.191078 3.414182 8.700731 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737458 4.919905 6.828973 6.155791 7.016889 34 H 7.088874 6.485708 8.300282 7.790056 8.618188 35 H 6.265271 4.727610 7.209809 5.916496 7.067707 36 H 7.719052 6.400118 8.782351 7.643948 8.757385 37 H 6.542023 5.591777 7.647030 6.848314 7.788464 38 H 6.968472 5.261085 7.813467 6.331175 7.543005 39 H 8.871367 7.075461 9.757755 8.151956 9.444714 40 H 11.180753 10.266056 12.418308 11.598639 12.618269 41 H 11.281333 9.550890 12.218188 10.634130 11.930883 42 H 9.191297 8.490152 10.293110 9.670333 10.518879 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628211 8.115840 10.317740 8.917043 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597393 3.562721 40 H 13.977862 4.505864 6.160835 4.659636 6.480032 41 H 13.078832 5.804860 6.626886 6.134028 5.586657 42 H 11.782947 4.949545 3.596887 2.559688 6.876188 43 H 6.654799 5.163669 4.723460 5.438744 5.937391 44 H 10.961294 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949240 7.117125 6.727744 46 H 4.607560 5.584861 4.428598 5.976728 3.873363 47 H 2.679847 8.980372 7.719585 9.141904 8.228049 48 H 2.681615 8.062940 6.639344 8.306963 6.133113 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711029 43 H 6.827228 5.587349 6.720145 8.402113 9.377415 44 H 7.336352 8.394760 3.707971 4.753272 7.210395 45 H 8.027513 6.749935 7.501762 9.376935 11.219754 46 H 5.571645 4.981998 4.346222 6.057604 9.511341 47 H 9.767186 8.559492 8.845144 10.815275 13.320748 48 H 7.890375 7.263310 6.407469 8.122901 11.938889 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670427 0.000000 44 H 5.916973 4.170808 9.359751 0.000000 45 H 11.718431 9.246670 2.269489 10.116221 0.000000 46 H 8.533416 7.937012 4.799436 7.367483 4.300682 47 H 13.268792 11.107440 4.719933 11.245513 2.456075 48 H 10.577494 10.065086 6.354231 8.869331 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062532004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2267 2094. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000273 -0.000001102 -0.000000745 2 9 0.000000180 -0.000001120 -0.000000272 3 9 -0.000000004 -0.000000009 -0.000000105 4 8 -0.000000091 0.000000504 0.000000239 5 7 -0.000000199 -0.000000571 0.000001139 6 7 0.000000096 0.000000042 -0.000000509 7 7 -0.000000244 0.000000027 0.000001400 8 7 -0.000000267 -0.000000727 0.000001960 9 7 -0.000000238 0.000001493 0.000000093 10 6 -0.000000035 -0.000000062 -0.000000036 11 6 0.000000145 -0.000000221 -0.000000641 12 6 -0.000000047 -0.000000584 0.000000488 13 6 -0.000000037 -0.000000069 0.000000021 14 6 0.000000167 0.000000378 -0.000001058 15 6 0.000000222 -0.000000344 -0.000000666 16 6 0.000000157 -0.000000542 -0.000000233 17 6 -0.000000040 0.000000468 0.000000158 18 6 0.000000081 -0.000000270 -0.000000616 19 6 0.000000131 -0.000000578 -0.000000144 20 6 -0.000000020 0.000000525 0.000000048 21 6 -0.000000192 -0.000000820 0.000001426 22 6 0.000000247 -0.000000844 -0.000000697 23 6 -0.000000014 -0.000000028 -0.000000081 24 6 0.000000085 0.000000114 -0.000000379 25 6 -0.000000425 0.000000031 0.000001846 26 6 0.000000059 -0.000000133 -0.000000474 27 6 -0.000000098 0.000000707 -0.000000172 28 6 0.000000045 0.000000198 -0.000000262 29 6 -0.000000211 0.000001105 -0.000000171 30 6 -0.000000102 0.000000824 -0.000000122 31 6 0.000000124 0.000001301 -0.000000148 32 1 0.000000205 -0.000000604 -0.000000792 33 1 -0.000000016 -0.000000552 0.000000525 34 1 0.000000068 -0.000001037 0.000000328 35 1 0.000000095 0.000000749 -0.000000917 36 1 0.000000173 0.000000459 -0.000001088 37 1 0.000000280 0.000000243 -0.000001524 38 1 -0.000000195 0.000000507 0.000000638 39 1 -0.000000162 0.000000890 0.000000200 40 1 0.000000154 -0.000000985 -0.000000298 41 1 -0.000000143 0.000000931 0.000000150 42 1 -0.000000074 -0.000001359 0.000001243 43 1 0.000000274 -0.000001168 -0.000000759 44 1 -0.000000465 0.000000276 0.000002229 45 1 0.000000201 -0.000000587 -0.000000694 46 1 -0.000000080 0.000000922 -0.000000145 47 1 0.000000113 0.000000046 -0.000000439 48 1 -0.000000179 0.000001577 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002229 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000029 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -6.14D-11 DEPred=-4.00D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.22618984D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 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-0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.687191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798310 2.573604 2 9 0 -3.572329 -1.095900 1.759673 3 9 0 -7.055159 -1.116418 -1.391831 4 8 0 -0.881663 0.251760 -1.296565 5 7 0 -2.100864 2.061818 0.695088 6 7 0 1.546229 -1.029832 0.246302 7 7 0 -1.783323 2.763933 -0.428302 8 7 0 -3.431125 3.812779 0.715459 9 7 0 8.647339 1.037883 -1.643442 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586821 0.253550 12 6 0 -1.421191 0.808188 0.996136 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554465 -0.941457 15 6 0 0.474557 -1.415530 0.869735 16 6 0 -3.985491 -0.887739 0.477582 17 6 0 -3.549150 -0.280420 -1.777048 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888645 -0.493094 -2.102011 21 6 0 -3.084930 2.704292 1.356064 22 6 0 2.416300 -1.385619 2.367693 23 6 0 -5.756777 -0.905734 -1.099519 24 6 0 3.951663 -0.572755 0.506310 25 6 0 -2.611854 3.799152 -0.368167 26 6 0 5.139261 -0.614064 1.258901 27 6 0 4.010798 -0.107235 -0.819292 28 6 0 6.345910 -0.201213 0.711854 29 6 0 5.213336 0.307488 -1.376587 30 6 0 6.392703 0.264634 -0.614115 31 6 0 7.636224 0.691128 -1.182596 32 1 0 -1.540983 -2.026093 1.019288 33 1 0 -0.359507 1.019340 1.139398 34 1 0 -1.841210 0.425666 1.925552 35 1 0 -0.158878 -2.148448 -1.712430 36 1 0 -1.805014 -2.721187 -1.371806 37 1 0 -0.415314 -3.518363 -0.614461 38 1 0 -1.052802 1.212431 -1.364476 39 1 0 -2.850138 0.033502 -2.542592 40 1 0 -6.007877 -1.435806 0.984260 41 1 0 -5.258275 -0.344649 -3.109983 42 1 0 -3.504670 2.338157 2.282316 43 1 0 3.104593 -1.445407 3.197571 44 1 0 -2.617167 4.566066 -1.130073 45 1 0 5.127265 -0.977208 2.280945 46 1 0 3.098122 -0.075079 -1.402070 47 1 0 7.255182 -0.238708 1.301713 48 1 0 5.246818 0.666084 -2.399631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155359 3.642764 6.245114 2.954563 0.000000 6 N 2.575861 5.338005 8.756418 3.149218 4.802186 7 N 6.021776 4.783940 6.616477 2.806757 1.362279 8 N 7.242201 5.020503 6.470802 4.819633 2.199063 9 N 9.388163 12.862912 15.851585 9.567663 11.047218 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392896 2.404876 3.867849 12 C 3.743290 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419975 2.829400 5.063887 15 C 1.768499 4.155893 7.867704 3.051564 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629592 3.624828 2.762168 3.700685 18 C 2.554216 6.269533 10.021436 4.438879 5.672148 19 C 6.561749 2.344075 2.353298 4.887276 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040746 3.852520 6.157229 4.231517 1.348350 22 C 1.725421 6.026384 10.193871 5.194646 5.923444 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645591 11.182514 5.224099 6.603763 25 C 7.163260 5.423260 6.704750 4.054563 2.099989 26 C 4.729097 8.739264 12.489300 6.597846 7.739356 27 C 4.998041 8.070461 11.126619 4.928777 6.659621 28 C 6.106560 10.013484 13.596020 7.515101 8.744689 29 C 6.318788 9.433638 12.350858 6.095778 7.801732 30 C 6.798240 10.333818 13.540943 7.306319 8.779781 31 C 8.226542 11.725275 14.803639 8.529972 10.010762 32 H 2.780860 2.353677 6.086636 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478419 2.310725 6.369326 3.366453 2.063602 35 H 4.396068 4.981467 6.980441 2.540937 5.224346 36 H 4.792159 3.946026 5.489964 3.113944 5.218880 37 H 3.806422 4.633745 7.103604 3.859608 5.974480 38 H 5.276016 4.629980 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955274 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498990 42 H 5.943787 3.474259 6.167610 4.903224 2.136897 43 H 2.457794 6.838932 11.153089 6.242425 6.757205 44 H 8.098456 6.428128 7.214909 4.653271 3.141503 45 H 4.459626 8.716006 12.724784 7.100433 7.999779 46 H 4.926662 7.452088 10.206547 3.994576 5.999487 47 H 6.805867 10.871040 14.588057 8.555691 9.653808 48 H 7.141061 9.908671 12.471231 6.240729 8.094059 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633632 10.642111 12.615616 0.000000 10 C 3.241513 3.009683 4.532243 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411312 1.555437 13 C 4.693644 3.474146 4.460142 11.857890 1.542538 14 C 3.050989 5.430213 7.080513 10.145195 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739070 12.953577 2.585483 17 C 5.533394 3.768998 4.793830 12.268256 2.560017 18 C 1.384441 6.012515 7.770601 6.883894 4.468700 19 C 6.874406 5.290696 5.302367 14.259844 3.879736 20 C 6.870973 4.801308 5.348182 13.630005 3.857804 21 C 6.051684 2.209456 1.326262 12.223751 3.629637 22 C 2.320325 6.532472 7.996599 7.796693 4.857185 23 C 7.427014 5.450259 5.564815 14.544829 4.347098 24 C 2.462241 6.700526 8.589657 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662777 4.163408 26 C 3.756074 7.885409 9.661459 4.843463 6.866000 27 C 2.839150 6.478296 8.550100 4.846445 5.619272 28 C 4.892881 8.727914 10.568944 3.518430 7.961465 29 C 4.227276 7.475734 9.559834 3.520947 6.910803 30 C 5.089623 8.551516 10.529231 2.596307 7.988907 31 C 6.487795 9.674365 11.654764 1.164033 9.306506 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426972 2.165717 34 H 4.051308 3.318353 3.932518 11.096044 2.198731 35 H 2.827601 5.330975 7.220698 9.365197 2.846585 36 H 4.087761 5.565717 7.049371 11.111079 2.785710 37 H 3.283497 6.432211 8.038001 10.195580 3.518495 38 H 3.791743 1.953776 4.091987 9.705721 1.947463 39 H 5.313817 3.614356 5.023483 11.576236 2.721008 40 H 7.600916 6.122091 5.853166 15.093022 4.741138 41 H 7.618096 5.378660 5.937735 14.050915 4.728058 42 H 6.403147 3.239100 2.152896 12.836418 4.033929 43 H 3.363211 7.399812 8.747858 7.766864 5.879751 44 H 7.109314 2.106054 2.153128 11.815274 5.000955 45 H 4.119024 8.312183 9.931806 5.643787 7.164716 46 H 2.457041 5.730333 7.888627 5.664870 4.831828 47 H 5.859344 9.680050 11.443575 3.498818 8.942906 48 H 4.855044 7.596709 9.742288 3.503369 7.229675 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874755 5.847799 20 C 4.763357 4.828570 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212385 6.554950 24 C 4.958615 5.569065 7.078227 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194848 6.717989 8.379658 6.637359 4.749027 27 C 5.235704 5.800025 7.084961 5.411820 4.131519 28 C 7.387081 7.837574 9.481636 7.716434 5.997690 29 C 6.600338 7.063813 8.354728 6.686962 5.520034 30 C 7.569652 7.996581 9.478823 7.745895 6.328445 31 C 8.946678 9.316509 10.778630 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661263 4.979685 40 H 5.166474 5.106206 3.433351 5.650707 6.483478 41 H 5.647084 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962615 6.447265 5.649761 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384080 6.908013 8.652054 6.940945 4.881735 46 H 4.579956 5.191892 6.236085 4.654941 3.720349 47 H 8.327712 8.744645 10.467194 8.689939 6.895534 48 H 7.060019 7.484235 8.597874 7.017003 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867353 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805972 4.352056 6.840913 4.573874 5.043308 22 C 6.693528 7.347580 1.374771 8.044525 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299760 9.217415 25 C 4.956725 4.416603 7.272375 5.641807 5.158815 26 C 9.162229 9.209603 2.517896 10.531441 10.576827 27 C 8.138287 7.622343 2.489575 9.448128 8.999686 28 C 10.356836 10.203584 3.790191 11.719911 11.585261 29 C 9.459647 8.791312 3.771810 10.753233 10.159586 30 C 10.498889 10.024467 4.287608 11.829374 11.404245 31 C 11.845390 11.243214 5.719867 13.162127 12.614280 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632499 5.486136 5.771247 34 H 2.901653 4.138219 4.797319 4.180591 5.133444 35 H 4.585685 3.871388 4.122717 5.609731 5.026198 36 H 3.396505 3.027139 5.370721 4.181597 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937784 4.959916 5.113314 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727554 4.830876 7.113647 4.420541 5.399416 43 H 7.614369 8.389060 2.218597 8.953260 9.637652 44 H 5.848150 4.977509 7.979140 6.432625 5.630220 45 H 9.289911 9.603802 2.749819 10.659581 10.943635 46 H 7.373674 6.661006 2.676362 8.640299 8.028269 47 H 11.289515 11.234505 4.665268 12.660546 12.614380 48 H 9.794297 8.868627 4.638838 11.034991 10.205875 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808633 2.546141 9.845982 0.000000 25 C 2.096542 7.723283 5.706257 7.934610 0.000000 26 C 8.868948 3.039611 11.152168 1.406588 9.066621 27 C 7.936385 3.785969 9.804165 1.406209 7.702136 28 C 9.889272 4.425659 12.257751 2.431607 9.869697 29 C 9.059429 4.970881 11.040473 2.431449 8.627991 30 C 9.982938 5.237012 12.215369 2.813405 9.676537 31 C 11.200033 6.645678 13.488118 4.245679 10.739935 32 H 4.987356 4.229479 4.849481 5.704778 6.083196 33 H 3.211532 3.872678 6.152169 4.639154 3.882418 34 H 2.657685 4.647863 5.123997 6.047187 4.151559 35 H 6.444107 4.884757 5.766842 4.929722 6.572525 36 H 6.206067 5.795436 4.357343 6.425138 6.646285 37 H 7.052038 4.632481 5.965931 5.385464 7.644048 38 H 3.708979 5.719582 5.165676 5.633063 3.180315 39 H 4.731571 7.338949 3.378339 7.478492 4.354886 40 H 5.081562 8.537164 2.164755 10.008283 6.384890 41 H 5.827953 9.486181 2.145993 9.897098 5.629582 42 H 1.080824 6.995118 5.199194 8.199055 3.155421 43 H 7.676024 1.079824 9.863068 2.953293 8.538012 44 H 3.141001 8.543577 6.308620 8.499103 1.081058 45 H 9.047043 2.742929 11.397150 2.166785 9.472348 46 H 7.318629 4.048890 8.898919 2.148982 6.977281 47 H 10.750912 5.085912 13.248468 3.414307 10.791257 48 H 9.363629 5.911742 11.191068 3.414182 8.700672 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832049 6.155052 8.101098 7.537018 8.417768 33 H 5.737485 4.919878 6.828994 6.155768 7.016889 34 H 7.088895 6.485688 8.300300 7.790038 8.618188 35 H 6.265255 4.727626 7.209796 5.916510 7.067707 36 H 7.719037 6.400132 8.782339 7.643960 8.757385 37 H 6.541998 5.591799 7.647009 6.848333 7.788463 38 H 6.968489 5.261064 7.813481 6.331157 7.543004 39 H 8.871369 7.075452 9.757757 8.151947 9.444711 40 H 11.180759 10.266049 12.418313 11.598633 12.618268 41 H 11.281333 9.550882 12.218188 10.634123 11.930879 42 H 9.191329 8.490123 10.293138 9.670306 10.518879 43 H 2.930776 4.329792 4.270005 5.333138 5.316470 44 H 9.628246 8.115803 10.317771 8.917007 9.997314 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977615 2.631077 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504036 4.731509 4.558131 1.775899 37 H 9.103288 2.482567 4.865170 4.903081 1.774249 38 H 8.706549 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317732 4.553259 4.597395 3.562717 40 H 13.977861 4.505864 6.160836 4.659638 6.480030 41 H 13.078828 5.804859 6.626887 6.134030 5.586653 42 H 11.782947 4.949543 3.596887 2.559688 6.876187 43 H 6.654797 5.163670 4.723457 5.438742 5.937392 44 H 10.961292 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867130 5.949286 7.117163 6.727716 46 H 4.607560 5.584865 4.428544 5.976688 3.873400 47 H 2.679847 8.980369 7.719619 9.141932 8.228029 48 H 2.681615 8.062944 6.639306 8.306934 6.133139 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711029 43 H 6.827229 5.587350 6.720142 8.402111 9.377417 44 H 7.336353 8.394760 3.707971 4.753275 7.210395 45 H 8.027487 6.749891 7.501790 9.376940 11.219764 46 H 5.571673 4.982044 4.346178 6.057588 9.511328 47 H 9.767167 8.559461 8.845166 10.815280 13.320757 48 H 7.890397 7.263344 6.407437 8.122887 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359746 0.000000 45 H 11.718433 9.246727 2.269497 10.116282 0.000000 46 H 8.533404 7.936956 4.799431 7.367410 4.300682 47 H 13.268793 11.107486 4.719935 11.245564 2.456076 48 H 10.577484 10.065039 6.354227 8.869267 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063970737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1106. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000283 -0.000001105 -0.000000874 2 9 0.000000174 -0.000001116 -0.000000249 3 9 0.000000017 -0.000000003 -0.000000103 4 8 -0.000000091 0.000000483 0.000000150 5 7 -0.000000177 -0.000000414 0.000001102 6 7 0.000000058 -0.000000020 -0.000000459 7 7 -0.000000250 0.000000036 0.000001268 8 7 -0.000000338 -0.000000605 0.000001971 9 7 -0.000000180 0.000001513 0.000000068 10 6 0.000000016 -0.000000106 0.000000091 11 6 0.000000143 -0.000000173 -0.000000620 12 6 0.000000007 -0.000000598 0.000000461 13 6 0.000000055 -0.000000042 -0.000000086 14 6 0.000000183 0.000000317 -0.000001089 15 6 0.000000147 -0.000000334 -0.000000617 16 6 0.000000045 -0.000000605 -0.000000075 17 6 -0.000000108 0.000000498 0.000000054 18 6 0.000000157 -0.000000218 -0.000000496 19 6 0.000000045 -0.000000570 -0.000000236 20 6 -0.000000136 0.000000493 0.000000098 21 6 -0.000000198 -0.000000902 0.000001380 22 6 0.000000254 -0.000000879 -0.000000688 23 6 0.000000112 0.000000002 -0.000000063 24 6 0.000000098 0.000000126 -0.000000417 25 6 -0.000000332 -0.000000172 0.000001984 26 6 0.000000165 -0.000000092 -0.000000518 27 6 -0.000000002 0.000000744 -0.000000269 28 6 0.000000007 0.000000273 -0.000000457 29 6 0.000000011 0.000001064 -0.000000006 30 6 -0.000000052 0.000000863 -0.000000207 31 6 -0.000000288 0.000001161 0.000000031 32 1 0.000000248 -0.000000598 -0.000000789 33 1 -0.000000054 -0.000000543 0.000000520 34 1 0.000000028 -0.000001039 0.000000341 35 1 0.000000092 0.000000764 -0.000000918 36 1 0.000000158 0.000000453 -0.000001102 37 1 0.000000265 0.000000235 -0.000001529 38 1 -0.000000179 0.000000562 0.000000649 39 1 -0.000000122 0.000000893 0.000000206 40 1 0.000000189 -0.000000983 -0.000000297 41 1 -0.000000131 0.000000934 0.000000167 42 1 -0.000000119 -0.000001329 0.000001302 43 1 0.000000295 -0.000001173 -0.000000785 44 1 -0.000000477 0.000000272 0.000002244 45 1 0.000000191 -0.000000560 -0.000000637 46 1 -0.000000071 0.000000894 -0.000000158 47 1 0.000000063 0.000000068 -0.000000426 48 1 -0.000000204 0.000001529 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000029 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -1.82D-12 DEPred=-8.69D-12 R= 2.09D-01 Trust test= 2.09D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.29434947D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.871301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798328 2.573593 2 9 0 -3.572327 -1.095908 1.759671 3 9 0 -7.055162 -1.116405 -1.391828 4 8 0 -0.881664 0.251764 -1.296566 5 7 0 -2.100862 2.061814 0.695096 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428292 8 7 0 -3.431122 3.812777 0.715476 9 7 0 8.647341 1.037881 -1.643441 10 6 0 -1.568006 -0.225721 -0.156630 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421189 0.808183 0.996138 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554461 -0.941470 15 6 0 0.474557 -1.415536 0.869727 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549153 -0.280411 -1.777047 18 6 0 2.658456 -1.001100 1.070193 19 6 0 -5.327562 -1.112581 0.206106 20 6 0 -4.888649 -0.493081 -2.102009 21 6 0 -3.084927 2.704286 1.356076 22 6 0 2.416299 -1.385633 2.367686 23 6 0 -5.756779 -0.905725 -1.099517 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799153 -0.368151 26 6 0 5.139250 -0.614009 1.258919 27 6 0 4.010809 -0.107288 -0.819311 28 6 0 6.345900 -0.201158 0.711873 29 6 0 5.213347 0.307434 -1.376606 30 6 0 6.392704 0.264633 -0.614115 31 6 0 7.636225 0.691127 -1.182595 32 1 0 -1.540983 -2.026098 1.019278 33 1 0 -0.359505 1.019334 1.139400 34 1 0 -1.841208 0.425657 1.925553 35 1 0 -0.158879 -2.148442 -1.712441 36 1 0 -1.805015 -2.721180 -1.371820 37 1 0 -0.415316 -3.518362 -0.614479 38 1 0 -1.052802 1.212436 -1.364472 39 1 0 -2.850142 0.033515 -2.542590 40 1 0 -6.007877 -1.435807 0.984260 41 1 0 -5.258280 -0.344630 -3.109979 42 1 0 -3.504666 2.338149 2.282327 43 1 0 3.104593 -1.445433 3.197563 44 1 0 -2.617166 4.566070 -1.130054 45 1 0 5.127246 -0.977104 2.280981 46 1 0 3.098141 -0.075172 -1.402104 47 1 0 7.255163 -0.238610 1.301748 48 1 0 5.246838 0.665988 -2.399664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155362 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802184 7 N 6.021780 4.783941 6.616474 2.806757 1.362279 8 N 7.242204 5.020505 6.470799 4.819633 2.199063 9 N 9.388163 12.862912 15.851588 9.567666 11.047219 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743293 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922586 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629593 3.624828 2.762167 3.700683 18 C 2.554216 6.269531 10.021438 4.438881 5.672146 19 C 6.561747 2.344075 2.353298 4.887276 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040749 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194649 5.923445 23 C 7.528236 3.603187 1.347453 5.014515 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603760 25 C 7.163263 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739254 12.489298 6.597839 7.739325 27 C 4.998042 8.070469 11.126627 4.928792 6.659652 28 C 6.106560 10.013475 13.596018 7.515095 8.744662 29 C 6.318789 9.433646 12.350865 6.095791 7.801760 30 C 6.798241 10.333817 13.540946 7.306322 8.779781 31 C 8.226543 11.725274 14.803642 8.529974 10.010763 32 H 2.780858 2.353677 6.086637 3.314587 4.138791 33 H 3.351906 3.896307 7.469961 2.606865 2.077617 34 H 3.478422 2.310725 6.369324 3.366453 2.063602 35 H 4.396067 4.981468 6.980446 2.540937 5.224346 36 H 4.792157 3.946028 5.489968 3.113942 5.218879 37 H 3.806420 4.633744 7.103606 3.859607 5.974480 38 H 5.276018 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774822 5.498987 42 H 5.943790 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242429 6.757210 44 H 8.098460 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715988 12.724779 7.100420 7.999725 46 H 4.926663 7.452104 10.206558 3.994605 5.999549 47 H 6.805867 10.871026 14.588053 8.555680 9.653765 48 H 7.141062 9.908684 12.471242 6.240749 8.094107 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642113 12.615617 0.000000 10 C 3.241513 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542539 14 C 3.050991 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359458 4.739070 12.953578 2.585484 17 C 5.533397 3.768996 4.793828 12.268260 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468701 19 C 6.874407 5.290695 5.302366 14.259846 3.879737 20 C 6.870976 4.801305 5.348179 13.630009 3.857804 21 C 6.051682 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532474 7.996600 7.796694 4.857186 23 C 7.427015 5.450257 5.564812 14.544832 4.347098 24 C 2.462242 6.700524 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662779 4.163408 26 C 3.756076 7.885378 9.661420 4.843463 6.865991 27 C 2.839148 6.478331 8.550136 4.846444 5.619284 28 C 4.892882 8.727886 10.568910 3.518430 7.961458 29 C 4.227274 7.475766 9.559868 3.520947 6.910814 30 C 5.089623 8.551517 10.529231 2.596307 7.988908 31 C 6.487794 9.674366 11.654765 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937437 2.743818 4.173472 9.426973 2.165717 34 H 4.051306 3.318353 3.932517 11.096044 2.198730 35 H 2.827603 5.330975 7.220699 9.365197 2.846585 36 H 4.087762 5.565715 7.049370 11.111078 2.785710 37 H 3.283501 6.432211 8.038001 10.195580 3.518495 38 H 3.791742 1.953775 4.091988 9.705723 1.947464 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600916 6.122090 5.853166 15.093023 4.741138 41 H 7.618100 5.378657 5.937731 14.050920 4.728058 42 H 6.403145 3.239101 2.152896 12.836418 4.033930 43 H 3.363211 7.399818 8.747863 7.766866 5.879753 44 H 7.109313 2.106054 2.153127 11.815278 5.000955 45 H 4.119029 8.312128 9.931739 5.643786 7.164700 46 H 2.457037 5.730402 7.888699 5.664870 4.831852 47 H 5.859346 9.680006 11.443520 3.498818 8.942894 48 H 4.855041 7.596765 9.742349 3.503369 7.229692 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874758 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212388 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717965 8.379651 6.637376 4.749029 27 C 5.235702 5.800048 7.084971 5.411805 4.131518 28 C 7.387083 7.837554 9.481630 7.716448 5.997691 29 C 6.600336 7.063833 8.354737 6.686949 5.520033 30 C 7.569652 7.996580 9.478825 7.745896 6.328445 31 C 8.946678 9.316509 10.778632 9.055800 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260864 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106205 3.433351 5.650709 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024065 45 H 6.384086 6.907972 8.652042 6.940975 4.881739 46 H 4.579952 5.191939 6.236104 4.654909 3.720347 47 H 8.327715 8.744613 10.467185 8.689960 6.895536 48 H 7.060015 7.484269 8.597888 7.016980 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805973 4.352054 6.840910 4.573873 5.043305 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162222 9.209600 2.517896 10.531436 10.576825 27 C 8.138295 7.622353 2.489575 9.448136 8.999695 28 C 10.356830 10.203582 3.790191 11.719906 11.585260 29 C 9.459655 8.791321 3.771811 10.753240 10.159595 30 C 10.498890 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243218 5.719867 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026203 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567155 4.653689 4.315414 5.530940 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727555 4.830874 7.113644 4.420540 5.399414 43 H 7.614369 8.389062 2.218597 8.953259 9.637653 44 H 5.848150 4.977507 7.979139 6.432624 5.630217 45 H 9.289898 9.603795 2.749820 10.659571 10.943630 46 H 7.373691 6.661022 2.676363 8.640313 8.028283 47 H 11.289505 11.234499 4.665269 12.660538 12.614377 48 H 9.794310 8.868640 4.638838 11.035002 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723285 5.706254 7.934607 0.000000 26 C 8.868912 3.039610 11.152165 1.406588 9.066584 27 C 7.936418 3.785971 9.804173 1.406209 7.702174 28 C 9.889241 4.425659 12.257748 2.431607 9.869664 29 C 9.059459 4.970883 11.040480 2.431449 8.628026 30 C 9.982938 5.237013 12.215372 2.813405 9.676537 31 C 11.200033 6.645679 13.488121 4.245679 10.739937 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872679 6.152168 4.639151 3.882418 34 H 2.657685 4.647863 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572525 36 H 6.206067 5.795437 4.357347 6.425141 6.646283 37 H 7.052039 4.632481 5.965934 5.385468 7.644048 38 H 3.708980 5.719583 5.165676 5.633062 3.180315 39 H 4.731569 7.338951 3.378339 7.478495 4.354883 40 H 5.081561 8.537162 2.164755 10.008283 6.384889 41 H 5.827950 9.486183 2.145993 9.897102 5.629577 42 H 1.080824 6.995118 5.199192 8.199052 3.155421 43 H 7.676028 1.079824 9.863068 2.953294 8.538018 44 H 3.141000 8.543579 6.308617 8.499101 1.081058 45 H 9.046981 2.742927 11.397143 2.166785 9.472285 46 H 7.318693 4.048893 8.898932 2.148982 6.977355 47 H 10.750862 5.085911 13.248463 3.414307 10.791204 48 H 9.363682 5.911745 11.191079 3.414182 8.700735 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737456 4.919906 6.828971 6.155791 7.016888 34 H 7.088872 6.485709 8.300280 7.790056 8.618187 35 H 6.265272 4.727609 7.209810 5.916496 7.067707 36 H 7.719053 6.400118 8.782352 7.643948 8.757385 37 H 6.542025 5.591776 7.647032 6.848314 7.788465 38 H 6.968471 5.261086 7.813466 6.331176 7.543005 39 H 8.871367 7.075462 9.757756 8.151957 9.444715 40 H 11.180753 10.266056 12.418307 11.598640 12.618269 41 H 11.281333 9.550891 12.218189 10.634131 11.930883 42 H 9.191294 8.490153 10.293108 9.670334 10.518878 43 H 2.930774 4.329796 4.270005 5.333142 5.316473 44 H 9.628208 8.115842 10.317738 8.917045 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977615 2.631079 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103289 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597393 3.562721 40 H 13.977862 4.505864 6.160835 4.659636 6.480033 41 H 13.078833 5.804860 6.626886 6.134028 5.586658 42 H 11.782946 4.949545 3.596887 2.559689 6.876188 43 H 6.654799 5.163669 4.723462 5.438744 5.937391 44 H 10.961294 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867136 5.949236 7.117122 6.727746 46 H 4.607560 5.584861 4.428600 5.976729 3.873362 47 H 2.679847 8.980372 7.719582 9.141901 8.228050 48 H 2.681615 8.062940 6.639346 8.306964 6.133112 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170384 4.718243 2.451173 0.000000 40 H 4.986717 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711028 43 H 6.827228 5.587348 6.720146 8.402114 9.377415 44 H 7.336352 8.394760 3.707971 4.753272 7.210394 45 H 8.027515 6.749939 7.501760 9.376935 11.219753 46 H 5.571643 4.981996 4.346225 6.057606 9.511341 47 H 9.767187 8.559495 8.845142 10.815275 13.320747 48 H 7.890374 7.263309 6.407471 8.122902 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670428 0.000000 44 H 5.916973 4.170808 9.359752 0.000000 45 H 11.718431 9.246665 2.269488 10.116218 0.000000 46 H 8.533418 7.937015 4.799436 7.367487 4.300682 47 H 13.268792 11.107437 4.719933 11.245510 2.456075 48 H 10.577495 10.065088 6.354232 8.869335 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062258391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3567. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3567. Iteration 1 A^-1*A deviation from orthogonality is 4.52D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000301 -0.000001091 -0.000000740 2 9 0.000000154 -0.000001109 -0.000000363 3 9 -0.000000138 -0.000000030 -0.000000137 4 8 -0.000000122 0.000000595 0.000000286 5 7 -0.000000151 -0.000000580 0.000001055 6 7 0.000000214 0.000000097 -0.000000545 7 7 -0.000000353 -0.000000139 0.000001718 8 7 -0.000000354 -0.000000560 0.000001899 9 7 -0.000000083 0.000001549 0.000000024 10 6 -0.000000152 -0.000000039 -0.000000039 11 6 0.000000077 -0.000000187 -0.000000637 12 6 -0.000000094 -0.000000469 0.000000503 13 6 -0.000000206 -0.000000125 0.000000006 14 6 0.000000142 0.000000383 -0.000001056 15 6 0.000000119 -0.000000411 -0.000000603 16 6 0.000000378 -0.000000466 -0.000000390 17 6 0.000000157 0.000000450 0.000000415 18 6 0.000000164 -0.000000285 -0.000000557 19 6 0.000000236 -0.000000595 0.000000017 20 6 0.000000091 0.000000573 -0.000000066 21 6 0.000000059 -0.000001069 0.000001378 22 6 0.000000218 -0.000000819 -0.000000786 23 6 -0.000000088 -0.000000049 -0.000000057 24 6 0.000000017 0.000000119 -0.000000450 25 6 -0.000000413 0.000000121 0.000001739 26 6 0.000000049 -0.000000126 -0.000000513 27 6 -0.000000054 0.000000704 -0.000000117 28 6 0.000000110 0.000000231 -0.000000348 29 6 -0.000000199 0.000001104 -0.000000133 30 6 -0.000000003 0.000000845 -0.000000135 31 6 -0.000000231 0.000001178 0.000000014 32 1 0.000000240 -0.000000597 -0.000000818 33 1 -0.000000068 -0.000000569 0.000000525 34 1 0.000000112 -0.000001012 0.000000271 35 1 0.000000100 0.000000744 -0.000000922 36 1 0.000000203 0.000000463 -0.000001077 37 1 0.000000291 0.000000228 -0.000001526 38 1 -0.000000165 0.000000412 0.000000618 39 1 -0.000000210 0.000000878 0.000000207 40 1 0.000000116 -0.000000994 -0.000000294 41 1 -0.000000178 0.000000933 0.000000110 42 1 -0.000000095 -0.000001352 0.000001259 43 1 0.000000260 -0.000001168 -0.000000769 44 1 -0.000000476 0.000000299 0.000002223 45 1 0.000000202 -0.000000593 -0.000000682 46 1 -0.000000059 0.000000922 -0.000000136 47 1 0.000000065 0.000000044 -0.000000459 48 1 -0.000000182 0.000001563 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000056 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 5.00D-12 DEPred=-9.87D-12 R=-5.07D-01 Trust test=-5.07D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.91932571D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 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D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14046 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.300947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798310 2.573603 2 9 0 -3.572327 -1.095898 1.759674 3 9 0 -7.055160 -1.116420 -1.391826 4 8 0 -0.881664 0.251758 -1.296567 5 7 0 -2.100862 2.061818 0.695085 6 7 0 1.546229 -1.029831 0.246301 7 7 0 -1.783323 2.763932 -0.428306 8 7 0 -3.431122 3.812781 0.715456 9 7 0 8.647339 1.037886 -1.643438 10 6 0 -1.568006 -0.225721 -0.156629 11 6 0 -0.895568 -1.586822 0.253549 12 6 0 -1.421190 0.808188 0.996134 13 6 0 -3.056806 -0.467990 -0.479436 14 6 0 -0.814545 -2.554465 -0.941457 15 6 0 0.474557 -1.415531 0.869734 16 6 0 -3.985490 -0.887739 0.477584 17 6 0 -3.549152 -0.280422 -1.777047 18 6 0 2.658455 -1.001097 1.070196 19 6 0 -5.327561 -1.112582 0.206109 20 6 0 -4.888647 -0.493096 -2.102009 21 6 0 -3.084927 2.704294 1.356062 22 6 0 2.416299 -1.385619 2.367693 23 6 0 -5.756778 -0.905735 -1.099516 24 6 0 3.951662 -0.572755 0.506310 25 6 0 -2.611853 3.799152 -0.368171 26 6 0 5.139261 -0.614071 1.258899 27 6 0 4.010797 -0.107228 -0.819289 28 6 0 6.345911 -0.201219 0.711854 29 6 0 5.213335 0.307496 -1.376583 30 6 0 6.392703 0.264635 -0.614113 31 6 0 7.636223 0.691131 -1.182593 32 1 0 -1.540984 -2.026093 1.019287 33 1 0 -0.359505 1.019340 1.139394 34 1 0 -1.841208 0.425667 1.925550 35 1 0 -0.158878 -2.148449 -1.712431 36 1 0 -1.805014 -2.721187 -1.371807 37 1 0 -0.415314 -3.518363 -0.614461 38 1 0 -1.052803 1.212430 -1.364479 39 1 0 -2.850141 0.033499 -2.542592 40 1 0 -6.007876 -1.435806 0.984264 41 1 0 -5.258278 -0.344652 -3.109981 42 1 0 -3.504666 2.338160 2.282315 43 1 0 3.104592 -1.445408 3.197571 44 1 0 -2.617166 4.566065 -1.130079 45 1 0 5.127266 -0.977221 2.280942 46 1 0 3.098120 -0.075067 -1.402066 47 1 0 7.255183 -0.238719 1.301711 48 1 0 5.246817 0.666098 -2.399625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674964 4.289109 6.324006 0.000000 5 N 5.155359 3.642764 6.245115 2.954563 0.000000 6 N 2.575861 5.338003 8.756418 3.149218 4.802185 7 N 6.021777 4.783940 6.616477 2.806756 1.362278 8 N 7.242201 5.020504 6.470804 4.819633 2.199063 9 N 9.388162 12.862909 15.851587 9.567664 11.047215 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392895 2.404876 3.867849 12 C 3.743290 2.972529 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419976 2.829399 5.063887 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752306 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269531 10.021436 4.438880 5.672148 19 C 6.561746 2.344075 2.353298 4.887275 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703517 21 C 6.040746 3.852521 6.157231 4.231517 1.348350 22 C 1.725421 6.026381 10.193870 5.194647 5.923444 23 C 7.528235 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645588 11.182515 5.224101 6.603762 25 C 7.163261 5.423260 6.704751 4.054562 2.099989 26 C 4.729097 8.739262 12.489300 6.597848 7.739358 27 C 4.998041 8.070458 11.126620 4.928777 6.659615 28 C 6.106559 10.013482 13.596020 7.515103 8.744690 29 C 6.318788 9.433635 12.350860 6.095778 7.801726 30 C 6.798240 10.333815 13.540944 7.306320 8.779779 31 C 8.226541 11.725272 14.803640 8.529973 10.010759 32 H 2.780859 2.353676 6.086634 3.314587 4.138790 33 H 3.351903 3.896307 7.469963 2.606863 2.077617 34 H 3.478419 2.310725 6.369326 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540936 5.224346 36 H 4.792158 3.946028 5.489965 3.113943 5.218880 37 H 3.806421 4.633745 7.103604 3.859607 5.974480 38 H 5.276018 4.629980 6.438368 0.978157 2.462051 39 H 6.520612 4.506283 4.508743 2.339897 3.893334 40 H 6.955271 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603165 4.774822 5.498991 42 H 5.943786 3.474261 6.167612 4.903224 2.136897 43 H 2.457794 6.838929 11.153088 6.242426 6.757205 44 H 8.098457 6.428128 7.214911 4.653271 3.141504 45 H 4.459625 8.716004 12.724784 7.100436 7.999784 46 H 4.926662 7.452084 10.206548 3.994574 5.999478 47 H 6.805866 10.871038 14.588058 8.555694 9.653810 48 H 7.141061 9.908668 12.471233 6.240728 8.094050 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642108 12.615611 0.000000 10 C 3.241513 3.009683 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446446 3.625767 10.411309 1.555437 13 C 4.693644 3.474146 4.460143 11.857891 1.542538 14 C 3.050989 5.430212 7.080513 10.145196 2.570352 15 C 1.298428 4.924513 6.527892 8.895485 2.577039 16 C 5.538375 4.359458 4.739071 12.953576 2.585483 17 C 5.533395 3.768998 4.793831 12.268258 2.560016 18 C 1.384441 6.012515 7.770599 6.883893 4.468701 19 C 6.874405 5.290696 5.302369 14.259844 3.879736 20 C 6.870974 4.801308 5.348184 13.630007 3.857804 21 C 6.051682 2.209456 1.326262 12.223746 3.629637 22 C 2.320325 6.532473 7.996599 7.796692 4.857186 23 C 7.427014 5.450259 5.564817 14.544830 4.347098 24 C 2.462241 6.700525 8.589655 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662774 4.163408 26 C 3.756074 7.885413 9.661461 4.843463 6.866001 27 C 2.839150 6.478291 8.550093 4.846445 5.619271 28 C 4.892881 8.727916 10.568945 3.518430 7.961466 29 C 4.227276 7.475729 9.559827 3.520947 6.910802 30 C 5.089623 8.551515 10.529228 2.596307 7.988907 31 C 6.487795 9.674363 11.654760 1.164033 9.306506 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426969 2.165716 34 H 4.051306 3.318353 3.932518 11.096040 2.198731 35 H 2.827601 5.330974 7.220698 9.365198 2.846585 36 H 4.087761 5.565716 7.049371 11.111080 2.785710 37 H 3.283497 6.432211 8.038001 10.195581 3.518495 38 H 3.791743 1.953776 4.091988 9.705721 1.947463 39 H 5.313819 3.614356 5.023484 11.576238 2.721008 40 H 7.600915 6.122091 5.853168 15.093021 4.741138 41 H 7.618097 5.378660 5.937736 14.050919 4.728058 42 H 6.403145 3.239100 2.152896 12.836412 4.033929 43 H 3.363211 7.399813 8.747857 7.766863 5.879751 44 H 7.109313 2.106054 2.153128 11.815272 5.000955 45 H 4.119024 8.312189 9.931812 5.643786 7.164718 46 H 2.457042 5.730323 7.888616 5.664870 4.831826 47 H 5.859343 9.680055 11.443578 3.498818 8.942908 48 H 4.855044 7.596701 9.742277 3.503369 7.229674 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508255 17 C 3.587688 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457545 4.424164 2.458007 4.874756 5.847798 20 C 4.763357 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770223 2.452578 23 C 5.091760 5.111419 2.804633 5.212385 6.554950 24 C 4.958615 5.569064 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194848 6.717990 8.379658 6.637357 4.749027 27 C 5.235705 5.800020 7.084961 5.411822 4.131519 28 C 7.387081 7.837574 9.481636 7.716433 5.997690 29 C 6.600338 7.063809 8.354728 6.686964 5.520034 30 C 7.569652 7.996578 9.478824 7.745896 6.328445 31 C 8.946678 9.316506 10.778630 9.055801 7.742063 32 H 1.093561 2.836906 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160419 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141261 35 H 2.173296 4.203743 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423142 2.761003 3.798054 3.772362 39 H 3.776798 3.894178 2.133264 3.661263 4.979686 40 H 5.166473 5.106206 3.433351 5.650707 6.483476 41 H 5.647083 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094931 7.347583 7.024065 45 H 6.384080 6.908017 8.652055 6.940942 4.881734 46 H 4.579957 5.191884 6.236084 4.654946 3.720349 47 H 8.327711 8.744646 10.467195 8.689937 6.895534 48 H 7.060019 7.484228 8.597874 7.017007 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761473 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352057 6.840912 4.573876 5.043309 22 C 6.693527 7.347580 1.374770 8.044523 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846107 1.474391 9.299759 9.217416 25 C 4.956725 4.416603 7.272375 5.641808 5.158816 26 C 9.162229 9.209604 2.517895 10.531441 10.576828 27 C 8.138285 7.622344 2.489575 9.448127 8.999688 28 C 10.356835 10.203586 3.790190 11.719910 11.585263 29 C 9.459645 8.791313 3.771810 10.753232 10.159588 30 C 10.498888 10.024469 4.287608 11.829373 11.404247 31 C 11.845389 11.243216 5.719866 13.162126 12.614282 32 H 2.750437 3.859999 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901653 4.138219 4.797317 4.180591 5.133444 35 H 4.585686 3.871390 4.122717 5.609732 5.026200 36 H 3.396506 3.027139 5.370721 4.181598 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355467 1.083154 6.668378 3.873819 2.151029 40 H 2.155725 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168398 8.976606 3.404551 1.083821 42 H 3.727556 4.830877 7.113644 4.420543 5.399418 43 H 7.614367 8.389060 2.218597 8.953257 9.637651 44 H 5.848151 4.977510 7.979140 6.432626 5.630221 45 H 9.289910 9.603803 2.749819 10.659581 10.943636 46 H 7.373672 6.661006 2.676362 8.640298 8.028270 47 H 11.289515 11.234507 4.665268 12.660546 12.614382 48 H 9.794295 8.868628 4.638837 11.034990 10.205877 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118687 8.891063 0.000000 24 C 7.808631 2.546141 9.845982 0.000000 25 C 2.096542 7.723284 5.706258 7.934609 0.000000 26 C 8.868949 3.039611 11.152168 1.406588 9.066624 27 C 7.936378 3.785969 9.804166 1.406209 7.702130 28 C 9.889272 4.425659 12.257752 2.431607 9.869699 29 C 9.059422 4.970880 11.040474 2.431449 8.627985 30 C 9.982934 5.237012 12.215370 2.813405 9.676535 31 C 11.200029 6.645677 13.488119 4.245679 10.739932 32 H 4.987357 4.229478 4.849479 5.704778 6.083196 33 H 3.211531 3.872679 6.152169 4.639152 3.882418 34 H 2.657685 4.647861 5.123997 6.047184 4.151559 35 H 6.444107 4.884757 5.766844 4.929723 6.572525 36 H 6.206068 5.795436 4.357344 6.425138 6.646284 37 H 7.052039 4.632480 5.965932 5.385464 7.644048 38 H 3.708979 5.719583 5.165676 5.633064 3.180315 39 H 4.731571 7.338950 3.378339 7.478494 4.354886 40 H 5.081564 8.537161 2.164755 10.008282 6.384891 41 H 5.827955 9.486181 2.145993 9.897100 5.629582 42 H 1.080824 6.995116 5.199196 8.199052 3.155421 43 H 7.676022 1.079824 9.863066 2.953292 8.538013 44 H 3.141001 8.543578 6.308621 8.499103 1.081058 45 H 9.047047 2.742929 11.397150 2.166785 9.472355 46 H 7.318618 4.048889 8.898919 2.148982 6.977270 47 H 10.750914 5.085912 13.248469 3.414307 10.791261 48 H 9.363619 5.911742 11.191069 3.414182 8.700662 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832049 6.155053 8.101098 7.537018 8.417767 33 H 5.737486 4.919872 6.828994 6.155762 7.016886 34 H 7.088895 6.485683 8.300299 7.790033 8.618185 35 H 6.265253 4.727629 7.209795 5.916513 7.067708 36 H 7.719036 6.400134 8.782338 7.643962 8.757385 37 H 6.541995 5.591803 7.647007 6.848337 7.788464 38 H 6.968492 5.261062 7.813484 6.331155 7.543005 39 H 8.871371 7.075454 9.757760 8.151950 9.444714 40 H 11.180758 10.266048 12.418312 11.598632 12.618267 41 H 11.281335 9.550884 12.218191 10.634125 11.930881 42 H 9.191329 8.490116 10.293137 9.670298 10.518874 43 H 2.930776 4.329791 4.270005 5.333137 5.316470 44 H 9.628249 8.115797 10.317774 8.917001 9.997312 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332528 3.268789 0.000000 34 H 9.977611 2.631079 1.779306 0.000000 35 H 8.313095 3.063898 4.267089 4.763530 0.000000 36 H 10.040751 2.504036 4.731508 4.558132 1.775899 37 H 9.103289 2.482567 4.865170 4.903082 1.774249 38 H 8.706550 4.050764 2.605250 3.473452 3.495093 39 H 10.594617 4.317731 4.553259 4.597395 3.562718 40 H 13.977860 4.505862 6.160836 4.659638 6.480031 41 H 13.078831 5.804857 6.626887 6.134030 5.586654 42 H 11.782941 4.949545 3.596886 2.559688 6.876188 43 H 6.654796 5.163670 4.723457 5.438740 5.937392 44 H 10.961289 7.016729 4.777739 5.204024 7.174051 45 H 4.590679 6.867129 5.949290 7.117165 6.727713 46 H 4.607560 5.584866 4.428535 5.976681 3.873406 47 H 2.679847 8.980368 7.719621 9.141932 8.228027 48 H 2.681615 8.062945 6.639298 8.306927 6.133143 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170383 4.718241 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536299 5.386984 4.711031 43 H 6.827229 5.587350 6.720144 8.402112 9.377414 44 H 7.336353 8.394760 3.707971 4.753275 7.210396 45 H 8.027484 6.749886 7.501794 9.376943 11.219762 46 H 5.571677 4.982051 4.346173 6.057590 9.511327 47 H 9.767165 8.559457 8.845170 10.815283 13.320756 48 H 7.890401 7.263350 6.407434 8.122890 11.938878 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916978 4.170808 9.359747 0.000000 45 H 11.718435 9.246730 2.269497 10.116289 0.000000 46 H 8.533407 7.936946 4.799430 7.367400 4.300681 47 H 13.268796 11.107486 4.719935 11.245569 2.456076 48 H 10.577487 10.065029 6.354226 8.869257 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065047924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000001113 -0.000000884 2 9 0.000000191 -0.000001127 -0.000000182 3 9 0.000000156 0.000000019 -0.000000070 4 8 -0.000000085 0.000000441 0.000000114 5 7 -0.000000223 -0.000000255 0.000000993 6 7 -0.000000087 -0.000000065 -0.000000433 7 7 -0.000000231 0.000000125 0.000001154 8 7 -0.000000378 -0.000000630 0.000002055 9 7 -0.000000301 0.000001470 0.000000122 10 6 0.000000142 -0.000000107 0.000000110 11 6 0.000000210 -0.000000196 -0.000000590 12 6 0.000000025 -0.000000624 0.000000460 13 6 0.000000205 0.000000000 -0.000000088 14 6 0.000000210 0.000000304 -0.000001098 15 6 0.000000262 -0.000000279 -0.000000687 16 6 -0.000000149 -0.000000671 0.000000086 17 6 -0.000000272 0.000000513 -0.000000166 18 6 0.000000080 -0.000000211 -0.000000550 19 6 -0.000000038 -0.000000557 -0.000000364 20 6 -0.000000232 0.000000451 0.000000186 21 6 -0.000000303 -0.000000925 0.000001520 22 6 0.000000256 -0.000000906 -0.000000593 23 6 0.000000155 0.000000017 -0.000000093 24 6 0.000000142 0.000000124 -0.000000372 25 6 -0.000000183 -0.000000323 0.000001943 26 6 0.000000203 -0.000000096 -0.000000471 27 6 -0.000000028 0.000000760 -0.000000351 28 6 -0.000000037 0.000000259 -0.000000427 29 6 0.000000031 0.000001063 -0.000000009 30 6 -0.000000080 0.000000866 -0.000000227 31 6 -0.000000078 0.000001234 -0.000000064 32 1 0.000000225 -0.000000604 -0.000000770 33 1 -0.000000030 -0.000000552 0.000000515 34 1 0.000000003 -0.000001064 0.000000375 35 1 0.000000086 0.000000769 -0.000000909 36 1 0.000000130 0.000000446 -0.000001114 37 1 0.000000253 0.000000250 -0.000001526 38 1 -0.000000203 0.000000608 0.000000673 39 1 -0.000000084 0.000000908 0.000000195 40 1 0.000000221 -0.000000975 -0.000000309 41 1 -0.000000104 0.000000931 0.000000207 42 1 -0.000000128 -0.000001311 0.000001295 43 1 0.000000319 -0.000001176 -0.000000763 44 1 -0.000000486 0.000000277 0.000002249 45 1 0.000000186 -0.000000558 -0.000000639 46 1 -0.000000095 0.000000888 -0.000000160 47 1 0.000000090 0.000000068 -0.000000410 48 1 -0.000000205 0.000001532 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000056 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 4.09D-11 DEPred=-1.30D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-3.05915144D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003600 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94177 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11224 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13412 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.520092D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573593 2 9 0 -3.572328 -1.095909 1.759670 3 9 0 -7.055162 -1.116404 -1.391829 4 8 0 -0.881664 0.251764 -1.296565 5 7 0 -2.100862 2.061814 0.695097 6 7 0 1.546229 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428290 8 7 0 -3.431122 3.812777 0.715477 9 7 0 8.647340 1.037881 -1.643441 10 6 0 -1.568006 -0.225721 -0.156629 11 6 0 -0.895568 -1.586824 0.253541 12 6 0 -1.421190 0.808182 0.996139 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554461 -0.941470 15 6 0 0.474557 -1.415536 0.869727 16 6 0 -3.985491 -0.887741 0.477581 17 6 0 -3.549153 -0.280410 -1.777047 18 6 0 2.658455 -1.001101 1.070193 19 6 0 -5.327562 -1.112580 0.206105 20 6 0 -4.888649 -0.493080 -2.102009 21 6 0 -3.084927 2.704286 1.356077 22 6 0 2.416300 -1.385635 2.367685 23 6 0 -5.756779 -0.905724 -1.099518 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611852 3.799154 -0.368149 26 6 0 5.139249 -0.614003 1.258921 27 6 0 4.010810 -0.107293 -0.819313 28 6 0 6.345899 -0.201153 0.711875 29 6 0 5.213348 0.307429 -1.376608 30 6 0 6.392704 0.264633 -0.614115 31 6 0 7.636225 0.691127 -1.182595 32 1 0 -1.540983 -2.026099 1.019278 33 1 0 -0.359505 1.019334 1.139401 34 1 0 -1.841209 0.425657 1.925553 35 1 0 -0.158879 -2.148442 -1.712442 36 1 0 -1.805015 -2.721180 -1.371820 37 1 0 -0.415317 -3.518362 -0.614480 38 1 0 -1.052801 1.212437 -1.364471 39 1 0 -2.850142 0.033516 -2.542590 40 1 0 -6.007877 -1.435808 0.984259 41 1 0 -5.258280 -0.344628 -3.109979 42 1 0 -3.504667 2.338148 2.282328 43 1 0 3.104594 -1.445436 3.197562 44 1 0 -2.617164 4.566071 -1.130052 45 1 0 5.127244 -0.977094 2.280984 46 1 0 3.098142 -0.075181 -1.402107 47 1 0 7.255161 -0.238600 1.301751 48 1 0 5.246839 0.665980 -2.399667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155363 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802184 7 N 6.021780 4.783941 6.616474 2.806757 1.362279 8 N 7.242205 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862912 15.851588 9.567666 11.047219 10 C 3.913740 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743294 2.972530 6.414676 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948433 14 C 3.922586 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330733 16 C 5.261370 1.363008 3.601370 3.752307 3.506995 17 C 6.304472 3.629593 3.624828 2.762167 3.700683 18 C 2.554216 6.269531 10.021438 4.438881 5.672146 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443159 4.124157 2.363614 4.154451 4.703514 21 C 6.040750 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026382 10.193872 5.194649 5.923446 23 C 7.528236 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645589 11.182516 5.224101 6.603760 25 C 7.163264 5.423261 6.704747 4.054562 2.099988 26 C 4.729097 8.739254 12.489297 6.597838 7.739322 27 C 4.998042 8.070470 11.126627 4.928793 6.659655 28 C 6.106560 10.013475 13.596018 7.515094 8.744660 29 C 6.318789 9.433647 12.350865 6.095792 7.801762 30 C 6.798241 10.333817 13.540946 7.306322 8.779781 31 C 8.226543 11.725275 14.803641 8.529974 10.010763 32 H 2.780858 2.353677 6.086637 3.314587 4.138791 33 H 3.351906 3.896307 7.469961 2.606865 2.077617 34 H 3.478423 2.310725 6.369324 3.366453 2.063602 35 H 4.396066 4.981467 6.980445 2.540937 5.224346 36 H 4.792157 3.946027 5.489968 3.113942 5.218879 37 H 3.806419 4.633744 7.103606 3.859607 5.974480 38 H 5.276019 4.629982 6.438368 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339896 3.893332 40 H 6.955273 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943791 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838931 11.153090 6.242429 6.757211 44 H 8.098460 6.428129 7.214907 4.653271 3.141503 45 H 4.459626 8.715988 12.724779 7.100418 7.999720 46 H 4.926663 7.452106 10.206559 3.994608 5.999555 47 H 6.805867 10.871025 14.588052 8.555679 9.653761 48 H 7.141062 9.908685 12.471242 6.240750 8.094111 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960245 2.263520 0.000000 9 N 7.633631 10.642113 12.615617 0.000000 10 C 3.241513 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050991 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359459 4.739071 12.953578 2.585483 17 C 5.533396 3.768996 4.793828 12.268259 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302367 14.259846 3.879736 20 C 6.870976 4.801305 5.348179 13.630009 3.857804 21 C 6.051681 2.209457 1.326262 12.223752 3.629637 22 C 2.320325 6.532474 7.996600 7.796694 4.857186 23 C 7.427015 5.450257 5.564813 14.544831 4.347098 24 C 2.462242 6.700523 8.589653 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662779 4.163408 26 C 3.756077 7.885374 9.661417 4.843463 6.865990 27 C 2.839148 6.478333 8.550139 4.846444 5.619285 28 C 4.892883 8.727883 10.568906 3.518430 7.961457 29 C 4.227274 7.475768 9.559871 3.520946 6.910815 30 C 5.089623 8.551516 10.529230 2.596307 7.988908 31 C 6.487794 9.674366 11.654764 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967222 2.150546 33 H 2.937437 2.743818 4.173472 9.426973 2.165717 34 H 4.051306 3.318353 3.932517 11.096044 2.198730 35 H 2.827603 5.330975 7.220699 9.365197 2.846585 36 H 4.087763 5.565715 7.049370 11.111078 2.785709 37 H 3.283501 6.432211 8.038001 10.195580 3.518495 38 H 3.791741 1.953775 4.091988 9.705722 1.947464 39 H 5.313820 3.614353 5.023480 11.576239 2.721008 40 H 7.600916 6.122091 5.853166 15.093023 4.741138 41 H 7.618100 5.378657 5.937730 14.050920 4.728058 42 H 6.403144 3.239101 2.152896 12.836418 4.033930 43 H 3.363211 7.399819 8.747864 7.766866 5.879753 44 H 7.109312 2.106054 2.153127 11.815277 5.000955 45 H 4.119029 8.312123 9.931732 5.643786 7.164698 46 H 2.457036 5.730408 7.888705 5.664870 4.831854 47 H 5.859346 9.680001 11.443514 3.498818 8.942892 48 H 4.855041 7.596769 9.742354 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628207 6.237233 4.770223 2.452578 23 C 5.091762 5.111417 2.804633 5.212387 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379651 6.637377 4.749029 27 C 5.235702 5.800050 7.084972 5.411804 4.131518 28 C 7.387083 7.837553 9.481630 7.716449 5.997691 29 C 6.600336 7.063835 8.354738 6.686948 5.520033 30 C 7.569652 7.996580 9.478825 7.745896 6.328445 31 C 8.946677 9.316509 10.778631 9.055800 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447267 5.649762 43 H 4.968757 5.514325 7.241449 5.806994 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907969 8.652041 6.940978 4.881739 46 H 4.579952 5.191943 6.236105 4.654906 3.720347 47 H 8.327715 8.744611 10.467184 8.689962 6.895536 48 H 7.060015 7.484272 8.597889 7.016977 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805972 4.352054 6.840910 4.573873 5.043304 22 C 6.693528 7.347581 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162221 9.209599 2.517896 10.531435 10.576825 27 C 8.138296 7.622353 2.489576 9.448136 8.999695 28 C 10.356829 10.203581 3.790191 11.719906 11.585259 29 C 9.459655 8.791321 3.771811 10.753241 10.159595 30 C 10.498890 10.024470 4.287608 11.829375 11.404249 31 C 11.845390 11.243217 5.719867 13.162128 12.614283 32 H 2.750439 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632497 5.486135 5.771246 34 H 2.901651 4.138218 4.797317 4.180590 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026203 36 H 3.396506 3.027141 5.370724 4.181599 3.873810 37 H 4.567155 4.653689 4.315414 5.530940 5.601409 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976608 3.404551 1.083821 42 H 3.727555 4.830874 7.113644 4.420540 5.399414 43 H 7.614369 8.389062 2.218597 8.953259 9.637654 44 H 5.848151 4.977507 7.979138 6.432624 5.630218 45 H 9.289897 9.603794 2.749820 10.659571 10.943629 46 H 7.373692 6.661023 2.676363 8.640314 8.028283 47 H 11.289504 11.234498 4.665269 12.660537 12.614376 48 H 9.794311 8.868641 4.638838 11.035003 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929235 0.000000 23 C 5.118682 8.891065 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723285 5.706254 7.934606 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066580 27 C 7.936421 3.785972 9.804173 1.406209 7.702177 28 C 9.889239 4.425659 12.257748 2.431607 9.869661 29 C 9.059462 4.970883 11.040480 2.431449 8.628029 30 C 9.982938 5.237014 12.215371 2.813405 9.676536 31 C 11.200033 6.645679 13.488120 4.245679 10.739936 32 H 4.987357 4.229477 4.849482 5.704778 6.083196 33 H 3.211531 3.872680 6.152168 4.639151 3.882418 34 H 2.657685 4.647863 5.123994 6.047184 4.151559 35 H 6.444108 4.884757 5.766846 4.929725 6.572525 36 H 6.206067 5.795436 4.357346 6.425141 6.646284 37 H 7.052039 4.632481 5.965933 5.385469 7.644048 38 H 3.708979 5.719583 5.165676 5.633062 3.180315 39 H 4.731568 7.338951 3.378339 7.478495 4.354883 40 H 5.081561 8.537162 2.164755 10.008283 6.384890 41 H 5.827949 9.486183 2.145993 9.897101 5.629578 42 H 1.080824 6.995119 5.199192 8.199052 3.155421 43 H 7.676029 1.079824 9.863068 2.953294 8.538019 44 H 3.141000 8.543579 6.308617 8.499100 1.081058 45 H 9.046976 2.742926 11.397143 2.166785 9.472279 46 H 7.318699 4.048893 8.898932 2.148982 6.977361 47 H 10.750858 5.085911 13.248462 3.414307 10.791199 48 H 9.363687 5.911745 11.191080 3.414182 8.700740 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919909 6.828969 6.155794 7.016888 34 H 7.088870 6.485711 8.300279 7.790058 8.618188 35 H 6.265274 4.727607 7.209811 5.916494 7.067708 36 H 7.719055 6.400117 8.782353 7.643946 8.757385 37 H 6.542028 5.591775 7.647034 6.848312 7.788466 38 H 6.968469 5.261088 7.813464 6.331178 7.543004 39 H 8.871366 7.075463 9.757755 8.151957 9.444714 40 H 11.180753 10.266057 12.418307 11.598640 12.618269 41 H 11.281333 9.550891 12.218188 10.634131 11.930883 42 H 9.191292 8.490156 10.293105 9.670336 10.518878 43 H 2.930773 4.329797 4.270005 5.333142 5.316473 44 H 9.628204 8.115845 10.317734 8.917048 9.997314 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779307 0.000000 35 H 8.313094 3.063898 4.267090 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103289 2.482566 4.865171 4.903082 1.774250 38 H 8.706550 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553258 4.597393 3.562721 40 H 13.977862 4.505865 6.160835 4.659636 6.480033 41 H 13.078832 5.804860 6.626886 6.134028 5.586658 42 H 11.782947 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163668 4.723463 5.438746 5.937391 44 H 10.961293 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949232 7.117119 6.727749 46 H 4.607560 5.584860 4.428606 5.976733 3.873358 47 H 2.679847 8.980373 7.719579 9.141899 8.228052 48 H 2.681615 8.062940 6.639350 8.306967 6.133110 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711028 43 H 6.827228 5.587347 6.720146 8.402114 9.377416 44 H 7.336352 8.394760 3.707971 4.753272 7.210395 45 H 8.027518 6.749943 7.501757 9.376934 11.219753 46 H 5.571641 4.981992 4.346229 6.057606 9.511342 47 H 9.767189 8.559498 8.845139 10.815274 13.320747 48 H 7.890372 7.263306 6.407474 8.122902 11.938891 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670429 0.000000 44 H 5.916973 4.170808 9.359753 0.000000 45 H 11.718431 9.246660 2.269488 10.116211 0.000000 46 H 8.533418 7.937021 4.799437 7.367494 4.300682 47 H 13.268791 11.107433 4.719932 11.245503 2.456074 48 H 10.577495 10.065092 6.354232 8.869340 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062102244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3609 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3138 1901. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000001088 -0.000000743 2 9 0.000000203 -0.000001119 -0.000000286 3 9 0.000000030 -0.000000004 -0.000000094 4 8 -0.000000087 0.000000543 0.000000256 5 7 -0.000000011 -0.000000812 0.000001113 6 7 0.000000222 0.000000103 -0.000000558 7 7 -0.000000330 0.000000063 0.000001510 8 7 -0.000000205 -0.000000653 0.000001792 9 7 -0.000000081 0.000001552 0.000000023 10 6 -0.000000007 -0.000000028 -0.000000089 11 6 0.000000145 -0.000000221 -0.000000647 12 6 -0.000000061 -0.000000591 0.000000523 13 6 -0.000000049 -0.000000081 0.000000110 14 6 0.000000147 0.000000386 -0.000001035 15 6 0.000000090 -0.000000409 -0.000000579 16 6 0.000000142 -0.000000545 -0.000000283 17 6 -0.000000033 0.000000467 0.000000138 18 6 0.000000172 -0.000000282 -0.000000573 19 6 0.000000177 -0.000000571 -0.000000133 20 6 0.000000005 0.000000531 0.000000044 21 6 -0.000000206 -0.000000722 0.000001392 22 6 0.000000214 -0.000000820 -0.000000783 23 6 -0.000000129 -0.000000051 -0.000000083 24 6 -0.000000009 0.000000115 -0.000000469 25 6 -0.000000543 0.000000127 0.000001887 26 6 0.000000092 -0.000000120 -0.000000501 27 6 -0.000000022 0.000000720 -0.000000141 28 6 0.000000145 0.000000268 -0.000000429 29 6 -0.000000144 0.000001101 -0.000000099 30 6 -0.000000044 0.000000828 -0.000000116 31 6 -0.000000275 0.000001160 0.000000037 32 1 0.000000188 -0.000000599 -0.000000806 33 1 -0.000000032 -0.000000545 0.000000521 34 1 0.000000076 -0.000001032 0.000000324 35 1 0.000000110 0.000000754 -0.000000935 36 1 0.000000172 0.000000460 -0.000001086 37 1 0.000000291 0.000000233 -0.000001524 38 1 -0.000000192 0.000000454 0.000000644 39 1 -0.000000162 0.000000885 0.000000209 40 1 0.000000146 -0.000000986 -0.000000297 41 1 -0.000000142 0.000000935 0.000000138 42 1 -0.000000076 -0.000001402 0.000001281 43 1 0.000000271 -0.000001167 -0.000000754 44 1 -0.000000462 0.000000243 0.000002258 45 1 0.000000193 -0.000000592 -0.000000662 46 1 -0.000000069 0.000000913 -0.000000138 47 1 0.000000047 0.000000051 -0.000000457 48 1 -0.000000188 0.000001549 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000034 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -5.91D-11 DEPred=-1.52D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.13055519D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.389204D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798317 2.573600 2 9 0 -3.572328 -1.095903 1.759672 3 9 0 -7.055160 -1.116413 -1.391829 4 8 0 -0.881663 0.251761 -1.296565 5 7 0 -2.100862 2.061816 0.695091 6 7 0 1.546229 -1.029832 0.246300 7 7 0 -1.783322 2.763933 -0.428298 8 7 0 -3.431122 3.812779 0.715465 9 7 0 8.647339 1.037884 -1.643441 10 6 0 -1.568006 -0.225721 -0.156629 11 6 0 -0.895568 -1.586823 0.253547 12 6 0 -1.421190 0.808185 0.996137 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814546 -2.554464 -0.941462 15 6 0 0.474557 -1.415533 0.869732 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549151 -0.280417 -1.777047 18 6 0 2.658455 -1.001098 1.070195 19 6 0 -5.327561 -1.112582 0.206106 20 6 0 -4.888647 -0.493089 -2.102010 21 6 0 -3.084927 2.704290 1.356068 22 6 0 2.416299 -1.385625 2.367690 23 6 0 -5.756778 -0.905730 -1.099518 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611852 3.799153 -0.368161 26 6 0 5.139256 -0.614043 1.258908 27 6 0 4.010802 -0.107256 -0.819299 28 6 0 6.345906 -0.201192 0.711862 29 6 0 5.213340 0.307468 -1.376594 30 6 0 6.392703 0.264634 -0.614114 31 6 0 7.636223 0.691129 -1.182595 32 1 0 -1.540983 -2.026095 1.019284 33 1 0 -0.359506 1.019337 1.139398 34 1 0 -1.841209 0.425662 1.925552 35 1 0 -0.158879 -2.148446 -1.712435 36 1 0 -1.805015 -2.721185 -1.371811 37 1 0 -0.415315 -3.518363 -0.614468 38 1 0 -1.052802 1.212433 -1.364475 39 1 0 -2.850140 0.033506 -2.542592 40 1 0 -6.007877 -1.435807 0.984261 41 1 0 -5.258277 -0.344642 -3.109981 42 1 0 -3.504667 2.338155 2.282320 43 1 0 3.104593 -1.445417 3.197568 44 1 0 -2.617165 4.566068 -1.130066 45 1 0 5.127257 -0.977168 2.280959 46 1 0 3.098129 -0.075115 -1.402083 47 1 0 7.255174 -0.238670 1.301727 48 1 0 5.246825 0.666048 -2.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245114 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149218 4.802185 7 N 6.021777 4.783941 6.616476 2.806757 1.362279 8 N 7.242201 5.020505 6.470802 4.819633 2.199063 9 N 9.388163 12.862911 15.851586 9.567664 11.047216 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743291 2.972530 6.414677 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922587 4.126607 6.419976 2.829399 5.063887 15 C 1.768499 4.155892 7.867704 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304471 3.629592 3.624829 2.762168 3.700685 18 C 2.554217 6.269532 10.021437 4.438879 5.672147 19 C 6.561748 2.344075 2.353298 4.887276 4.552746 20 C 7.443158 4.124157 2.363614 4.154451 4.703516 21 C 6.040746 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923443 23 C 7.528236 3.603187 1.347453 5.014515 5.039115 24 C 4.000363 7.645589 11.182515 5.224100 6.603761 25 C 7.163261 5.423261 6.704750 4.054563 2.099989 26 C 4.729097 8.739260 12.489299 6.597843 7.739343 27 C 4.998041 8.070464 11.126622 4.928782 6.659631 28 C 6.106560 10.013480 13.596019 7.515098 8.744677 29 C 6.318788 9.433640 12.350861 6.095783 7.801741 30 C 6.798240 10.333817 13.540944 7.306320 8.779780 31 C 8.226542 11.725273 14.803639 8.529972 10.010760 32 H 2.780859 2.353676 6.086636 3.314587 4.138790 33 H 3.351903 3.896307 7.469962 2.606864 2.077617 34 H 3.478420 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792158 3.946027 5.489966 3.113944 5.218880 37 H 3.806421 4.633744 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339897 3.893334 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943787 3.474261 6.167610 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242426 6.757206 44 H 8.098457 6.428129 7.214909 4.653271 3.141503 45 H 4.459626 8.715998 12.724782 7.100428 7.999757 46 H 4.926662 7.452093 10.206551 3.994587 5.999510 47 H 6.805867 10.871033 14.588055 8.555686 9.653790 48 H 7.141061 9.908675 12.471235 6.240736 8.094075 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642109 12.615613 0.000000 10 C 3.241513 3.009683 4.532244 10.400027 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411311 1.555437 13 C 4.693644 3.474146 4.460143 11.857890 1.542538 14 C 3.050990 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953576 2.585483 17 C 5.533395 3.768998 4.793830 12.268257 2.560017 18 C 1.384441 6.012514 7.770599 6.883893 4.468700 19 C 6.874406 5.290696 5.302368 14.259844 3.879736 20 C 6.870974 4.801307 5.348182 13.630006 3.857804 21 C 6.051683 2.209456 1.326262 12.223748 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427014 5.450259 5.564816 14.544829 4.347098 24 C 2.462241 6.700524 8.589655 5.409709 5.570158 25 C 6.402054 1.327313 1.358541 11.662775 4.163408 26 C 3.756075 7.885396 9.661443 4.843462 6.865996 27 C 2.839149 6.478308 8.550112 4.846444 5.619276 28 C 4.892882 8.727902 10.568929 3.518430 7.961462 29 C 4.227275 7.475744 9.559845 3.520946 6.910807 30 C 5.089623 8.551515 10.529229 2.596307 7.988907 31 C 6.487794 9.674363 11.654761 1.164033 9.306506 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426971 2.165717 34 H 4.051307 3.318353 3.932518 11.096042 2.198731 35 H 2.827602 5.330975 7.220699 9.365197 2.846585 36 H 4.087761 5.565716 7.049371 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195580 3.518495 38 H 3.791742 1.953776 4.091988 9.705721 1.947463 39 H 5.313818 3.614355 5.023483 11.576237 2.721008 40 H 7.600916 6.122091 5.853168 15.093022 4.741138 41 H 7.618098 5.378659 5.937734 14.050917 4.728058 42 H 6.403145 3.239100 2.152896 12.836415 4.033930 43 H 3.363211 7.399814 8.747859 7.766864 5.879751 44 H 7.109313 2.106054 2.153127 11.815273 5.000955 45 H 4.119026 8.312161 9.931779 5.643786 7.164709 46 H 2.457039 5.730358 7.888653 5.664870 4.831837 47 H 5.859344 9.680032 11.443551 3.498817 8.942901 48 H 4.855042 7.596729 9.742309 3.503369 7.229681 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508256 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303655 2.231895 19 C 4.457546 4.424165 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628205 6.237233 4.770223 2.452578 23 C 5.091761 5.111419 2.804633 5.212386 6.554951 24 C 4.958615 5.569064 7.078227 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637365 4.749028 27 C 5.235703 5.800033 7.084965 5.411814 4.131519 28 C 7.387082 7.837565 9.481633 7.716439 5.997690 29 C 6.600337 7.063820 8.354731 6.686957 5.520034 30 C 7.569652 7.996579 9.478824 7.745896 6.328445 31 C 8.946677 9.316507 10.778630 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483477 41 H 5.647084 5.736938 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514321 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907997 8.652049 6.940957 4.881736 46 H 4.579955 5.191909 6.236092 4.654929 3.720348 47 H 8.327713 8.744632 10.467190 8.689947 6.895535 48 H 7.060017 7.484247 8.597879 7.016994 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352056 6.840911 4.573875 5.043307 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846106 1.474391 9.299759 9.217415 25 C 4.956726 4.416603 7.272374 5.641808 5.158815 26 C 9.162226 9.209602 2.517896 10.531439 10.576826 27 C 8.138289 7.622347 2.489575 9.448130 8.999690 28 C 10.356833 10.203583 3.790191 11.719909 11.585261 29 C 9.459649 8.791315 3.771810 10.753235 10.159589 30 C 10.498889 10.024468 4.287608 11.829374 11.404247 31 C 11.845389 11.243215 5.719866 13.162126 12.614281 32 H 2.750438 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901653 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050255 2.937784 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830876 7.113644 4.420542 5.399416 43 H 7.614368 8.389060 2.218597 8.953259 9.637652 44 H 5.848151 4.977509 7.979139 6.432625 5.630220 45 H 9.289905 9.603799 2.749819 10.659577 10.943633 46 H 7.373680 6.661012 2.676362 8.640304 8.028274 47 H 11.289511 11.234502 4.665268 12.660542 12.614379 48 H 9.794301 8.868632 4.638837 11.034995 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808630 2.546142 9.845982 0.000000 25 C 2.096542 7.723283 5.706257 7.934608 0.000000 26 C 8.868933 3.039611 11.152167 1.406588 9.066605 27 C 7.936396 3.785970 9.804168 1.406209 7.702149 28 C 9.889259 4.425659 12.257750 2.431607 9.869683 29 C 9.059439 4.970881 11.040476 2.431449 8.628003 30 C 9.982936 5.237012 12.215370 2.813405 9.676535 31 C 11.200031 6.645678 13.488119 4.245679 10.739933 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872678 6.152169 4.639152 3.882418 34 H 2.657685 4.647862 5.123996 6.047185 4.151559 35 H 6.444107 4.884758 5.766844 4.929723 6.572525 36 H 6.206068 5.795436 4.357345 6.425139 6.646285 37 H 7.052039 4.632481 5.965932 5.385465 7.644048 38 H 3.708979 5.719582 5.165676 5.633062 3.180315 39 H 4.731570 7.338950 3.378339 7.478493 4.354885 40 H 5.081563 8.537162 2.164755 10.008283 6.384891 41 H 5.827953 9.486182 2.145993 9.897099 5.629581 42 H 1.080824 6.995117 5.199195 8.199052 3.155421 43 H 7.676024 1.079824 9.863067 2.953293 8.538014 44 H 3.141000 8.543577 6.308620 8.499101 1.081058 45 H 9.047018 2.742928 11.397147 2.166785 9.472323 46 H 7.318652 4.048891 8.898924 2.148982 6.977308 47 H 10.750891 5.085911 13.248466 3.414307 10.791234 48 H 9.363647 5.911743 11.191072 3.414182 8.700694 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737473 4.919888 6.828984 6.155776 7.016887 34 H 7.088885 6.485695 8.300291 7.790044 8.618186 35 H 6.265262 4.727620 7.209801 5.916505 7.067707 36 H 7.719043 6.400127 8.782344 7.643955 8.757385 37 H 6.542008 5.591790 7.647018 6.848326 7.788464 38 H 6.968482 5.261072 7.813475 6.331164 7.543004 39 H 8.871368 7.075456 9.757756 8.151951 9.444712 40 H 11.180756 10.266051 12.418310 11.598635 12.618268 41 H 11.281333 9.550885 12.218188 10.634126 11.930880 42 H 9.191314 8.490133 10.293124 9.670315 10.518876 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628230 8.115816 10.317756 8.917020 9.997312 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332530 3.268788 0.000000 34 H 9.977613 2.631078 1.779306 0.000000 35 H 8.313094 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865170 4.903082 1.774250 38 H 8.706549 4.050764 2.605250 3.473452 3.495094 39 H 10.594615 4.317732 4.553259 4.597394 3.562719 40 H 13.977861 4.505863 6.160836 4.659638 6.480031 41 H 13.078829 5.804859 6.626887 6.134029 5.586655 42 H 11.782944 4.949544 3.596887 2.559688 6.876188 43 H 6.654797 5.163670 4.723458 5.438742 5.937392 44 H 10.961290 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949266 7.117146 6.727728 46 H 4.607560 5.584864 4.428565 5.976703 3.873386 47 H 2.679847 8.980370 7.719603 9.141918 8.228037 48 H 2.681615 8.062943 6.639320 8.306944 6.133129 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536299 5.386983 4.711030 43 H 6.827229 5.587349 6.720144 8.402112 9.377416 44 H 7.336353 8.394760 3.707971 4.753274 7.210396 45 H 8.027498 6.749909 7.501778 9.376938 11.219759 46 H 5.571662 4.982025 4.346196 6.057595 9.511333 47 H 9.767175 8.559474 8.845157 10.815278 13.320753 48 H 7.890388 7.263331 6.407450 8.122893 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670424 0.000000 44 H 5.916977 4.170808 9.359748 0.000000 45 H 11.718432 9.246702 2.269494 10.116256 0.000000 46 H 8.533410 7.936977 4.799433 7.367438 4.300682 47 H 13.268793 11.107465 4.719934 11.245541 2.456075 48 H 10.577488 10.065055 6.354228 8.869291 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063950899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 -0.000001108 -0.000000836 2 9 0.000000181 -0.000001117 -0.000000246 3 9 0.000000053 0.000000002 -0.000000096 4 8 -0.000000097 0.000000435 0.000000162 5 7 -0.000000293 -0.000000342 0.000001148 6 7 -0.000000013 -0.000000027 -0.000000488 7 7 -0.000000172 0.000000078 0.000001161 8 7 -0.000000304 -0.000000740 0.000002055 9 7 -0.000000275 0.000001478 0.000000110 10 6 0.000000043 -0.000000117 0.000000083 11 6 0.000000163 -0.000000199 -0.000000629 12 6 0.000000006 -0.000000637 0.000000450 13 6 0.000000099 -0.000000029 -0.000000044 14 6 0.000000188 0.000000336 -0.000001081 15 6 0.000000240 -0.000000300 -0.000000657 16 6 -0.000000004 -0.000000613 -0.000000043 17 6 -0.000000161 0.000000498 -0.000000009 18 6 0.000000075 -0.000000243 -0.000000534 19 6 0.000000042 -0.000000564 -0.000000269 20 6 -0.000000147 0.000000486 0.000000118 21 6 -0.000000284 -0.000000853 0.000001461 22 6 0.000000250 -0.000000883 -0.000000626 23 6 0.000000113 -0.000000002 -0.000000060 24 6 0.000000144 0.000000124 -0.000000353 25 6 -0.000000311 -0.000000185 0.000001947 26 6 0.000000133 -0.000000112 -0.000000470 27 6 -0.000000073 0.000000727 -0.000000275 28 6 -0.000000029 0.000000225 -0.000000325 29 6 -0.000000066 0.000001081 -0.000000100 30 6 -0.000000067 0.000000858 -0.000000192 31 6 0.000000007 0.000001264 -0.000000102 32 1 0.000000234 -0.000000603 -0.000000783 33 1 -0.000000024 -0.000000541 0.000000524 34 1 0.000000025 -0.000001042 0.000000343 35 1 0.000000090 0.000000758 -0.000000914 36 1 0.000000153 0.000000454 -0.000001101 37 1 0.000000264 0.000000246 -0.000001528 38 1 -0.000000194 0.000000609 0.000000642 39 1 -0.000000110 0.000000900 0.000000196 40 1 0.000000199 -0.000000980 -0.000000301 41 1 -0.000000120 0.000000933 0.000000172 42 1 -0.000000089 -0.000001321 0.000001251 43 1 0.000000287 -0.000001172 -0.000000782 44 1 -0.000000468 0.000000284 0.000002224 45 1 0.000000193 -0.000000557 -0.000000675 46 1 -0.000000088 0.000000898 -0.000000163 47 1 0.000000104 0.000000064 -0.000000416 48 1 -0.000000196 0.000001547 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000033 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.59D-11 DEPred=-5.39D-12 R=-8.52D+00 Trust test=-8.52D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.17792930D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 -0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.137595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798328 2.573592 2 9 0 -3.572327 -1.095910 1.759670 3 9 0 -7.055162 -1.116404 -1.391829 4 8 0 -0.881664 0.251766 -1.296565 5 7 0 -2.100863 2.061814 0.695099 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763934 -0.428288 8 7 0 -3.431123 3.812776 0.715480 9 7 0 8.647342 1.037878 -1.643442 10 6 0 -1.568006 -0.225720 -0.156630 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421190 0.808182 0.996139 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554460 -0.941471 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985490 -0.887741 0.477580 17 6 0 -3.549153 -0.280409 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327562 -1.112581 0.206105 20 6 0 -4.888649 -0.493079 -2.102009 21 6 0 -3.084928 2.704285 1.356079 22 6 0 2.416299 -1.385633 2.367686 23 6 0 -5.756779 -0.905724 -1.099518 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368146 26 6 0 5.139249 -0.614000 1.258922 27 6 0 4.010811 -0.107297 -0.819315 28 6 0 6.345899 -0.201150 0.711876 29 6 0 5.213349 0.307424 -1.376610 30 6 0 6.392705 0.264632 -0.614115 31 6 0 7.636226 0.691125 -1.182596 32 1 0 -1.540983 -2.026099 1.019277 33 1 0 -0.359505 1.019334 1.139401 34 1 0 -1.841208 0.425656 1.925553 35 1 0 -0.158879 -2.148440 -1.712443 36 1 0 -1.805015 -2.721179 -1.371822 37 1 0 -0.415316 -3.518361 -0.614481 38 1 0 -1.052802 1.212438 -1.364471 39 1 0 -2.850142 0.033517 -2.542590 40 1 0 -6.007877 -1.435809 0.984258 41 1 0 -5.258280 -0.344628 -3.109979 42 1 0 -3.504667 2.338146 2.282330 43 1 0 3.104593 -1.445434 3.197562 44 1 0 -2.617167 4.566072 -1.130049 45 1 0 5.127243 -0.977087 2.280987 46 1 0 3.098144 -0.075188 -1.402110 47 1 0 7.255160 -0.238595 1.301753 48 1 0 5.246841 0.665971 -2.399670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155361 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338004 8.756420 3.149219 4.802185 7 N 6.021779 4.783941 6.616474 2.806757 1.362279 8 N 7.242203 5.020505 6.470798 4.819633 2.199063 9 N 9.388164 12.862913 15.851588 9.567667 11.047222 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743292 2.972530 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948432 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554216 6.269531 10.021437 4.438881 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040748 3.852521 6.157225 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194648 5.923444 23 C 7.528235 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645589 11.182516 5.224101 6.603761 25 C 7.163262 5.423261 6.704747 4.054563 2.099988 26 C 4.729097 8.739253 12.489297 6.597837 7.739321 27 C 4.998042 8.070471 11.126627 4.928794 6.659658 28 C 6.106560 10.013475 13.596017 7.515094 8.744659 29 C 6.318789 9.433647 12.350866 6.095793 7.801766 30 C 6.798241 10.333818 13.540946 7.306322 8.779783 31 C 8.226543 11.725275 14.803642 8.529975 10.010765 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351905 3.896307 7.469961 2.606865 2.077617 34 H 3.478421 2.310725 6.369324 3.366453 2.063602 35 H 4.396067 4.981467 6.980445 2.540937 5.224346 36 H 4.792158 3.946027 5.489968 3.113942 5.218879 37 H 3.806420 4.633744 7.103606 3.859608 5.974480 38 H 5.276018 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578507 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943788 3.474261 6.167607 4.903225 2.136897 43 H 2.457794 6.838930 11.153089 6.242428 6.757209 44 H 8.098459 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715986 12.724778 7.100417 7.999717 46 H 4.926663 7.452107 10.206559 3.994610 5.999560 47 H 6.805867 10.871024 14.588052 8.555678 9.653760 48 H 7.141063 9.908687 12.471243 6.240752 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241513 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857893 1.542538 14 C 3.050991 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538376 4.359458 4.739070 12.953578 2.585484 17 C 5.533396 3.768996 4.793828 12.268260 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259846 3.879737 20 C 6.870976 4.801305 5.348179 13.630009 3.857804 21 C 6.051682 2.209457 1.326262 12.223754 3.629637 22 C 2.320325 6.532473 7.996599 7.796694 4.857186 23 C 7.427015 5.450257 5.564812 14.544832 4.347098 24 C 2.462242 6.700524 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662783 4.163408 26 C 3.756077 7.885374 9.661416 4.843463 6.865990 27 C 2.839148 6.478338 8.550144 4.846444 5.619286 28 C 4.892883 8.727883 10.568906 3.518430 7.961457 29 C 4.227274 7.475773 9.559876 3.520947 6.910816 30 C 5.089623 8.551519 10.529233 2.596307 7.988908 31 C 6.487794 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051306 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330975 7.220699 9.365196 2.846585 36 H 4.087762 5.565716 7.049370 11.111077 2.785710 37 H 3.283500 6.432211 8.038001 10.195579 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947464 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600916 6.122090 5.853165 15.093024 4.741138 41 H 7.618100 5.378657 5.937731 14.050920 4.728058 42 H 6.403145 3.239101 2.152896 12.836421 4.033930 43 H 3.363211 7.399817 8.747862 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815281 5.000955 45 H 4.119029 8.312120 9.931729 5.643786 7.164697 46 H 2.457036 5.730415 7.888712 5.664870 4.831856 47 H 5.859346 9.680000 11.443513 3.498818 8.942892 48 H 4.855040 7.596776 9.742362 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847799 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212387 6.554951 24 C 4.958616 5.569063 7.078228 5.360967 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194852 6.717962 8.379650 6.637378 4.749029 27 C 5.235702 5.800053 7.084972 5.411802 4.131518 28 C 7.387083 7.837552 9.481629 7.716449 5.997691 29 C 6.600336 7.063838 8.354739 6.686946 5.520033 30 C 7.569652 7.996581 9.478825 7.745896 6.328445 31 C 8.946677 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836906 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907966 8.652040 6.940979 4.881739 46 H 4.579951 5.191947 6.236107 4.654903 3.720346 47 H 8.327715 8.744609 10.467183 8.689962 6.895536 48 H 7.060014 7.484276 8.597891 7.016975 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352054 6.840910 4.573873 5.043305 22 C 6.693527 7.347581 1.374771 8.044524 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162221 9.209599 2.517896 10.531435 10.576824 27 C 8.138297 7.622354 2.489576 9.448137 8.999696 28 C 10.356829 10.203581 3.790191 11.719905 11.585259 29 C 9.459656 8.791322 3.771811 10.753241 10.159595 30 C 10.498890 10.024471 4.287608 11.829375 11.404249 31 C 11.845391 11.243218 5.719867 13.162128 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150025 4.513186 3.632496 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315414 5.530940 5.601408 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830874 7.113643 4.420539 5.399414 43 H 7.614368 8.389062 2.218597 8.953259 9.637653 44 H 5.848150 4.977507 7.979139 6.432624 5.630217 45 H 9.289896 9.603793 2.749820 10.659570 10.943629 46 H 7.373693 6.661024 2.676362 8.640315 8.028284 47 H 11.289503 11.234498 4.665269 12.660537 12.614375 48 H 9.794312 8.868642 4.638838 11.035004 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706254 7.934608 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066579 27 C 7.936425 3.785972 9.804174 1.406209 7.702182 28 C 9.889238 4.425659 12.257748 2.431607 9.869661 29 C 9.059466 4.970883 11.040481 2.431449 8.628034 30 C 9.982940 5.237014 12.215372 2.813406 9.676540 31 C 11.200036 6.645679 13.488121 4.245679 10.739939 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872679 6.152168 4.639151 3.882418 34 H 2.657685 4.647862 5.123995 6.047184 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572526 36 H 6.206067 5.795437 4.357346 6.425141 6.646284 37 H 7.052039 4.632482 5.965933 5.385468 7.644048 38 H 3.708980 5.719583 5.165676 5.633062 3.180315 39 H 4.731569 7.338951 3.378339 7.478495 4.354883 40 H 5.081560 8.537162 2.164755 10.008283 6.384889 41 H 5.827950 9.486183 2.145993 9.897102 5.629578 42 H 1.080824 6.995117 5.199192 8.199052 3.155421 43 H 7.676027 1.079824 9.863068 2.953294 8.538017 44 H 3.141000 8.543578 6.308617 8.499101 1.081058 45 H 9.046972 2.742926 11.397142 2.166785 9.472276 46 H 7.318705 4.048893 8.898933 2.148982 6.977369 47 H 10.750856 5.085911 13.248462 3.414307 10.791197 48 H 9.363693 5.911745 11.191081 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737453 4.919912 6.828968 6.155797 7.016890 34 H 7.088869 6.485713 8.300278 7.790060 8.618188 35 H 6.265275 4.727606 7.209812 5.916493 7.067707 36 H 7.719055 6.400115 8.782353 7.643945 8.757385 37 H 6.542029 5.591772 7.647034 6.848309 7.788464 38 H 6.968469 5.261091 7.813464 6.331180 7.543006 39 H 8.871366 7.075463 9.757755 8.151958 9.444715 40 H 11.180752 10.266057 12.418307 11.598641 12.618269 41 H 11.281332 9.550891 12.218188 10.634132 11.930883 42 H 9.191290 8.490160 10.293105 9.670340 10.518880 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628204 8.115850 10.317734 8.917054 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597393 3.562721 40 H 13.977862 4.505864 6.160835 4.659636 6.480033 41 H 13.078833 5.804860 6.626886 6.134028 5.586657 42 H 11.782949 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723461 5.438744 5.937391 44 H 10.961297 7.016729 4.777739 5.204024 7.174053 45 H 4.590678 6.867137 5.949229 7.117116 6.727751 46 H 4.607560 5.584860 4.428611 5.976737 3.873355 47 H 2.679847 8.980373 7.719578 9.141897 8.228053 48 H 2.681615 8.062940 6.639354 8.306971 6.133107 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711028 43 H 6.827228 5.587348 6.720146 8.402114 9.377415 44 H 7.336352 8.394761 3.707971 4.753273 7.210394 45 H 8.027519 6.749946 7.501756 9.376934 11.219752 46 H 5.571638 4.981987 4.346233 6.057608 9.511343 47 H 9.767190 8.559499 8.845139 10.815274 13.320746 48 H 7.890370 7.263302 6.407478 8.122903 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670427 0.000000 44 H 5.916973 4.170808 9.359752 0.000000 45 H 11.718430 9.246656 2.269487 10.116208 0.000000 46 H 8.533419 7.937026 4.799437 7.367502 4.300682 47 H 13.268791 11.107431 4.719932 11.245502 2.456074 48 H 10.577496 10.065098 6.354233 8.869349 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062112608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000001081 -0.000000765 2 9 0.000000170 -0.000001112 -0.000000316 3 9 -0.000000054 -0.000000017 -0.000000116 4 8 -0.000000093 0.000000565 0.000000258 5 7 -0.000000060 -0.000000657 0.000001062 6 7 0.000000217 0.000000066 -0.000000526 7 7 -0.000000369 -0.000000022 0.000001599 8 7 -0.000000333 -0.000000556 0.000001877 9 7 -0.000000163 0.000001521 0.000000057 10 6 -0.000000085 -0.000000032 -0.000000039 11 6 0.000000124 -0.000000211 -0.000000659 12 6 -0.000000080 -0.000000527 0.000000500 13 6 -0.000000101 -0.000000092 0.000000020 14 6 0.000000154 0.000000379 -0.000001056 15 6 0.000000084 -0.000000406 -0.000000583 16 6 0.000000244 -0.000000522 -0.000000284 17 6 0.000000043 0.000000466 0.000000247 18 6 0.000000208 -0.000000250 -0.000000556 19 6 0.000000173 -0.000000583 -0.000000083 20 6 0.000000029 0.000000545 0.000000003 21 6 -0.000000065 -0.000000926 0.000001365 22 6 0.000000233 -0.000000829 -0.000000796 23 6 -0.000000070 -0.000000041 -0.000000072 24 6 0.000000016 0.000000121 -0.000000467 25 6 -0.000000405 0.000000046 0.000001808 26 6 -0.000000029 -0.000000140 -0.000000513 27 6 -0.000000060 0.000000688 -0.000000075 28 6 0.000000096 0.000000193 -0.000000235 29 6 -0.000000307 0.000001091 -0.000000169 30 6 -0.000000129 0.000000820 -0.000000129 31 6 0.000000071 0.000001280 -0.000000117 32 1 0.000000219 -0.000000602 -0.000000805 33 1 -0.000000046 -0.000000555 0.000000524 34 1 0.000000087 -0.000001031 0.000000311 35 1 0.000000098 0.000000748 -0.000000922 36 1 0.000000186 0.000000461 -0.000001082 37 1 0.000000287 0.000000233 -0.000001526 38 1 -0.000000180 0.000000440 0.000000640 39 1 -0.000000183 0.000000879 0.000000213 40 1 0.000000137 -0.000000990 -0.000000292 41 1 -0.000000157 0.000000932 0.000000130 42 1 -0.000000100 -0.000001373 0.000001292 43 1 0.000000267 -0.000001165 -0.000000770 44 1 -0.000000479 0.000000283 0.000002239 45 1 0.000000215 -0.000000594 -0.000000676 46 1 -0.000000046 0.000000930 -0.000000138 47 1 0.000000119 0.000000047 -0.000000446 48 1 -0.000000165 0.000001580 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002239 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -7.78D-11 DEPred=-6.14D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.41549600D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11224 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 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 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.467686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798309 2.573604 2 9 0 -3.572328 -1.095899 1.759674 3 9 0 -7.055159 -1.116419 -1.391829 4 8 0 -0.881663 0.251759 -1.296565 5 7 0 -2.100863 2.061818 0.695087 6 7 0 1.546229 -1.029832 0.246301 7 7 0 -1.783323 2.763932 -0.428303 8 7 0 -3.431124 3.812780 0.715458 9 7 0 8.647339 1.037884 -1.643441 10 6 0 -1.568006 -0.225721 -0.156629 11 6 0 -0.895568 -1.586821 0.253550 12 6 0 -1.421190 0.808188 0.996135 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814545 -2.554465 -0.941457 15 6 0 0.474557 -1.415530 0.869734 16 6 0 -3.985490 -0.887739 0.477583 17 6 0 -3.549151 -0.280421 -1.777048 18 6 0 2.658455 -1.001096 1.070196 19 6 0 -5.327561 -1.112583 0.206107 20 6 0 -4.888646 -0.493095 -2.102011 21 6 0 -3.084928 2.704293 1.356063 22 6 0 2.416299 -1.385618 2.367693 23 6 0 -5.756777 -0.905735 -1.099518 24 6 0 3.951663 -0.572755 0.506310 25 6 0 -2.611854 3.799152 -0.368168 26 6 0 5.139261 -0.614067 1.258900 27 6 0 4.010798 -0.107233 -0.819291 28 6 0 6.345911 -0.201216 0.711854 29 6 0 5.213335 0.307491 -1.376585 30 6 0 6.392703 0.264634 -0.614114 31 6 0 7.636224 0.691129 -1.182595 32 1 0 -1.540983 -2.026093 1.019288 33 1 0 -0.359506 1.019340 1.139396 34 1 0 -1.841209 0.425666 1.925551 35 1 0 -0.158878 -2.148449 -1.712431 36 1 0 -1.805014 -2.721187 -1.371806 37 1 0 -0.415314 -3.518363 -0.614462 38 1 0 -1.052803 1.212431 -1.364477 39 1 0 -2.850139 0.033501 -2.542592 40 1 0 -6.007877 -1.435806 0.984262 41 1 0 -5.258276 -0.344651 -3.109982 42 1 0 -3.504668 2.338159 2.282316 43 1 0 3.104592 -1.445406 3.197571 44 1 0 -2.617167 4.566066 -1.130075 45 1 0 5.127266 -0.977213 2.280944 46 1 0 3.098121 -0.075074 -1.402068 47 1 0 7.255183 -0.238713 1.301713 48 1 0 5.246818 0.666090 -2.399628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324006 0.000000 5 N 5.155358 3.642764 6.245115 2.954563 0.000000 6 N 2.575861 5.338005 8.756418 3.149218 4.802186 7 N 6.021776 4.783940 6.616477 2.806757 1.362279 8 N 7.242200 5.020504 6.470804 4.819633 2.199063 9 N 9.388163 12.862911 15.851586 9.567664 11.047217 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743289 2.972530 6.414678 2.420161 1.457454 13 C 5.060679 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419975 2.829399 5.063887 15 C 1.768499 4.155892 7.867704 3.051564 4.330732 16 C 5.261369 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269532 10.021436 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703517 21 C 6.040745 3.852521 6.157231 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194646 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645590 11.182515 5.224100 6.603762 25 C 7.163259 5.423260 6.704751 4.054563 2.099989 26 C 4.729097 8.739264 12.489300 6.597847 7.739357 27 C 4.998041 8.070460 11.126620 4.928777 6.659619 28 C 6.106560 10.013483 13.596020 7.515102 8.744689 29 C 6.318788 9.433637 12.350859 6.095778 7.801730 30 C 6.798240 10.333817 13.540944 7.306320 8.779780 31 C 8.226542 11.725274 14.803640 8.529972 10.010761 32 H 2.780860 2.353677 6.086635 3.314587 4.138790 33 H 3.351901 3.896307 7.469963 2.606863 2.077617 34 H 3.478418 2.310725 6.369326 3.366453 2.063602 35 H 4.396068 4.981467 6.980442 2.540937 5.224346 36 H 4.792159 3.946027 5.489964 3.113944 5.218880 37 H 3.806422 4.633745 7.103604 3.859607 5.974480 38 H 5.276017 4.629980 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955273 2.578507 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603165 4.774822 5.498991 42 H 5.943785 3.474260 6.167612 4.903224 2.136897 43 H 2.457794 6.838931 11.153089 6.242425 6.757204 44 H 8.098456 6.428128 7.214910 4.653271 3.141504 45 H 4.459626 8.716005 12.724784 7.100434 7.999781 46 H 4.926662 7.452086 10.206547 3.994575 5.999484 47 H 6.805867 10.871039 14.588058 8.555692 9.653809 48 H 7.141061 9.908670 12.471232 6.240728 8.094055 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633632 10.642110 12.615614 0.000000 10 C 3.241513 3.009683 4.532244 10.400028 0.000000 11 C 2.504529 4.492448 5.983151 10.077437 1.572582 12 C 3.570175 2.446447 3.625767 10.411311 1.555437 13 C 4.693644 3.474146 4.460143 11.857891 1.542538 14 C 3.050989 5.430212 7.080513 10.145196 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739071 12.953577 2.585483 17 C 5.533395 3.768998 4.793831 12.268257 2.560017 18 C 1.384441 6.012515 7.770600 6.883894 4.468700 19 C 6.874406 5.290696 5.302369 14.259844 3.879736 20 C 6.870974 4.801308 5.348184 13.630006 3.857804 21 C 6.051684 2.209456 1.326262 12.223749 3.629637 22 C 2.320325 6.532472 7.996598 7.796692 4.857185 23 C 7.427014 5.450259 5.564817 14.544830 4.347098 24 C 2.462241 6.700526 8.589656 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662776 4.163408 26 C 3.756074 7.885411 9.661460 4.843463 6.866001 27 C 2.839150 6.478294 8.550097 4.846445 5.619272 28 C 4.892881 8.727915 10.568944 3.518430 7.961466 29 C 4.227276 7.475732 9.559831 3.520947 6.910803 30 C 5.089623 8.551516 10.529230 2.596307 7.988907 31 C 6.487795 9.674365 11.654762 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426971 2.165717 34 H 4.051307 3.318353 3.932518 11.096042 2.198731 35 H 2.827601 5.330974 7.220698 9.365198 2.846585 36 H 4.087760 5.565716 7.049371 11.111079 2.785710 37 H 3.283497 6.432211 8.038001 10.195580 3.518495 38 H 3.791743 1.953776 4.091988 9.705722 1.947463 39 H 5.313818 3.614356 5.023484 11.576237 2.721008 40 H 7.600916 6.122091 5.853168 15.093022 4.741138 41 H 7.618097 5.378660 5.937736 14.050917 4.728058 42 H 6.403146 3.239100 2.152896 12.836415 4.033929 43 H 3.363211 7.399812 8.747856 7.766863 5.879750 44 H 7.109314 2.106054 2.153128 11.815274 5.000955 45 H 4.119024 8.312186 9.931808 5.643787 7.164717 46 H 2.457041 5.730329 7.888623 5.664870 4.831827 47 H 5.859344 9.680053 11.443576 3.498818 8.942907 48 H 4.855044 7.596706 9.742284 3.503369 7.229675 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508255 17 C 3.587688 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457546 4.424165 2.458007 4.874756 5.847799 20 C 4.763357 4.828571 2.447246 4.711096 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770223 2.452578 23 C 5.091760 5.111419 2.804633 5.212385 6.554950 24 C 4.958615 5.569065 7.078227 5.360964 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194848 6.717989 8.379658 6.637358 4.749027 27 C 5.235704 5.800023 7.084961 5.411821 4.131519 28 C 7.387081 7.837574 9.481636 7.716433 5.997690 29 C 6.600338 7.063811 8.354728 6.686962 5.520034 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946678 9.316508 10.778630 9.055800 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894179 2.133264 3.661263 4.979686 40 H 5.166473 5.106206 3.433351 5.650707 6.483477 41 H 5.647083 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384080 6.908015 8.652054 6.940944 4.881735 46 H 4.579957 5.191889 6.236085 4.654943 3.720349 47 H 8.327712 8.744646 10.467195 8.689938 6.895534 48 H 7.060019 7.484232 8.597874 7.017005 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352057 6.840912 4.573876 5.043309 22 C 6.693527 7.347580 1.374770 8.044524 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943453 7.846106 1.474391 9.299759 9.217415 25 C 4.956725 4.416603 7.272375 5.641808 5.158816 26 C 9.162229 9.209604 2.517895 10.531441 10.576827 27 C 8.138286 7.622343 2.489575 9.448128 8.999687 28 C 10.356836 10.203585 3.790191 11.719911 11.585262 29 C 9.459646 8.791312 3.771810 10.753233 10.159587 30 C 10.498889 10.024468 4.287608 11.829374 11.404246 31 C 11.845390 11.243215 5.719866 13.162127 12.614281 32 H 2.750438 3.859999 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632498 5.486136 5.771247 34 H 2.901653 4.138220 4.797318 4.180592 5.133444 35 H 4.585685 3.871389 4.122717 5.609732 5.026199 36 H 3.396505 3.027139 5.370721 4.181597 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155725 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727556 4.830877 7.113645 4.420543 5.399418 43 H 7.614368 8.389060 2.218597 8.953258 9.637651 44 H 5.848151 4.977510 7.979140 6.432625 5.630221 45 H 9.289911 9.603802 2.749819 10.659581 10.943635 46 H 7.373674 6.661006 2.676362 8.640299 8.028269 47 H 11.289515 11.234506 4.665268 12.660546 12.614381 48 H 9.794296 8.868627 4.638838 11.034990 10.205876 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118687 8.891064 0.000000 24 C 7.808632 2.546141 9.845982 0.000000 25 C 2.096542 7.723283 5.706257 7.934610 0.000000 26 C 8.868948 3.039611 11.152168 1.406588 9.066622 27 C 7.936382 3.785969 9.804165 1.406209 7.702134 28 C 9.889272 4.425659 12.257752 2.431607 9.869698 29 C 9.059426 4.970880 11.040473 2.431449 8.627989 30 C 9.982937 5.237012 12.215370 2.813405 9.676536 31 C 11.200031 6.645678 13.488119 4.245679 10.739934 32 H 4.987357 4.229479 4.849480 5.704778 6.083196 33 H 3.211531 3.872678 6.152169 4.639153 3.882419 34 H 2.657685 4.647861 5.123997 6.047185 4.151559 35 H 6.444107 4.884758 5.766843 4.929722 6.572525 36 H 6.206068 5.795436 4.357344 6.425138 6.646285 37 H 7.052039 4.632481 5.965932 5.385464 7.644048 38 H 3.708979 5.719582 5.165676 5.633064 3.180315 39 H 4.731572 7.338949 3.378339 7.478493 4.354886 40 H 5.081563 8.537162 2.164755 10.008283 6.384890 41 H 5.827955 9.486181 2.145993 9.897099 5.629582 42 H 1.080824 6.995116 5.199196 8.199054 3.155421 43 H 7.676022 1.079824 9.863067 2.953292 8.538012 44 H 3.141001 8.543576 6.308620 8.499103 1.081058 45 H 9.047044 2.742929 11.397150 2.166785 9.472351 46 H 7.318624 4.048889 8.898919 2.148982 6.977277 47 H 10.750913 5.085912 13.248469 3.414307 10.791259 48 H 9.363625 5.911742 11.191069 3.414182 8.700668 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832049 6.155052 8.101098 7.537018 8.417768 33 H 5.737486 4.919876 6.828994 6.155766 7.016887 34 H 7.088895 6.485686 8.300299 7.790036 8.618186 35 H 6.265254 4.727627 7.209795 5.916511 7.067707 36 H 7.719037 6.400133 8.782338 7.643961 8.757385 37 H 6.541997 5.591800 7.647008 6.848334 7.788463 38 H 6.968490 5.261064 7.813482 6.331157 7.543005 39 H 8.871370 7.075453 9.757758 8.151948 9.444712 40 H 11.180759 10.266049 12.418313 11.598633 12.618268 41 H 11.281334 9.550883 12.218189 10.634124 11.930880 42 H 9.191329 8.490120 10.293137 9.670302 10.518877 43 H 2.930776 4.329792 4.270005 5.333137 5.316470 44 H 9.628247 8.115801 10.317773 8.917005 9.997314 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332530 3.268788 0.000000 34 H 9.977613 2.631078 1.779306 0.000000 35 H 8.313094 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504036 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865170 4.903081 1.774249 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594615 4.317731 4.553259 4.597395 3.562718 40 H 13.977861 4.505863 6.160836 4.659638 6.480031 41 H 13.078829 5.804858 6.626887 6.134030 5.586653 42 H 11.782944 4.949544 3.596886 2.559688 6.876188 43 H 6.654797 5.163670 4.723456 5.438740 5.937392 44 H 10.961291 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867130 5.949287 7.117163 6.727715 46 H 4.607560 5.584866 4.428540 5.976686 3.873403 47 H 2.679847 8.980369 7.719620 9.141932 8.228028 48 H 2.681615 8.062945 6.639303 8.306931 6.133141 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170383 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386984 4.711031 43 H 6.827229 5.587350 6.720143 8.402111 9.377416 44 H 7.336353 8.394760 3.707971 4.753275 7.210395 45 H 8.027486 6.749889 7.501792 9.376942 11.219763 46 H 5.571675 4.982046 4.346176 6.057589 9.511328 47 H 9.767166 8.559459 8.845168 10.815281 13.320757 48 H 7.890399 7.263346 6.407436 8.122889 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916978 4.170808 9.359746 0.000000 45 H 11.718434 9.246728 2.269497 10.116285 0.000000 46 H 8.533405 7.936952 4.799431 7.367406 4.300681 47 H 13.268795 11.107485 4.719935 11.245567 2.456076 48 H 10.577485 10.065034 6.354226 8.869263 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064267555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3046 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001124 -0.000000862 2 9 0.000000188 -0.000001123 -0.000000197 3 9 0.000000125 0.000000015 -0.000000079 4 8 -0.000000088 0.000000423 0.000000116 5 7 -0.000000251 -0.000000364 0.000001158 6 7 -0.000000037 -0.000000047 -0.000000437 7 7 -0.000000158 0.000000125 0.000001061 8 7 -0.000000268 -0.000000723 0.000001998 9 7 -0.000000266 0.000001482 0.000000110 10 6 0.000000124 -0.000000115 0.000000111 11 6 0.000000175 -0.000000182 -0.000000595 12 6 0.000000045 -0.000000660 0.000000439 13 6 0.000000170 -0.000000013 -0.000000061 14 6 0.000000200 0.000000313 -0.000001093 15 6 0.000000261 -0.000000276 -0.000000676 16 6 -0.000000120 -0.000000652 0.000000030 17 6 -0.000000240 0.000000511 -0.000000119 18 6 0.000000047 -0.000000231 -0.000000551 19 6 -0.000000004 -0.000000555 -0.000000338 20 6 -0.000000221 0.000000460 0.000000165 21 6 -0.000000347 -0.000000799 0.000001445 22 6 0.000000252 -0.000000891 -0.000000614 23 6 0.000000140 0.000000009 -0.000000072 24 6 0.000000130 0.000000117 -0.000000357 25 6 -0.000000350 -0.000000213 0.000002054 26 6 0.000000267 -0.000000072 -0.000000513 27 6 -0.000000031 0.000000762 -0.000000349 28 6 -0.000000033 0.000000268 -0.000000459 29 6 0.000000065 0.000001072 -0.000000013 30 6 -0.000000073 0.000000842 -0.000000153 31 6 -0.000000170 0.000001205 -0.000000034 32 1 0.000000237 -0.000000607 -0.000000773 33 1 -0.000000032 -0.000000539 0.000000519 34 1 0.000000000 -0.000001046 0.000000362 35 1 0.000000092 0.000000770 -0.000000916 36 1 0.000000133 0.000000447 -0.000001114 37 1 0.000000258 0.000000238 -0.000001525 38 1 -0.000000197 0.000000621 0.000000656 39 1 -0.000000078 0.000000909 0.000000193 40 1 0.000000218 -0.000000977 -0.000000305 41 1 -0.000000109 0.000000933 0.000000191 42 1 -0.000000107 -0.000001320 0.000001282 43 1 0.000000315 -0.000001177 -0.000000764 44 1 -0.000000466 0.000000250 0.000002252 45 1 0.000000182 -0.000000558 -0.000000633 46 1 -0.000000097 0.000000888 -0.000000167 47 1 0.000000051 0.000000071 -0.000000435 48 1 -0.000000206 0.000001530 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000052 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 5.68D-11 DEPred=-1.47D-11 R=-3.87D+00 Trust test=-3.87D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.92555015D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.598528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573592 2 9 0 -3.572328 -1.095910 1.759670 3 9 0 -7.055162 -1.116403 -1.391830 4 8 0 -0.881664 0.251765 -1.296565 5 7 0 -2.100863 2.061814 0.695099 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428288 8 7 0 -3.431123 3.812776 0.715480 9 7 0 8.647341 1.037878 -1.643443 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421190 0.808182 0.996140 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814546 -2.554460 -0.941471 15 6 0 0.474558 -1.415536 0.869726 16 6 0 -3.985491 -0.887741 0.477580 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001100 1.070192 19 6 0 -5.327562 -1.112580 0.206104 20 6 0 -4.888649 -0.493078 -2.102010 21 6 0 -3.084928 2.704284 1.356079 22 6 0 2.416300 -1.385635 2.367685 23 6 0 -5.756779 -0.905723 -1.099519 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799154 -0.368146 26 6 0 5.139249 -0.613997 1.258922 27 6 0 4.010811 -0.107299 -0.819316 28 6 0 6.345898 -0.201148 0.711876 29 6 0 5.213349 0.307422 -1.376611 30 6 0 6.392704 0.264632 -0.614116 31 6 0 7.636225 0.691125 -1.182597 32 1 0 -1.540982 -2.026099 1.019277 33 1 0 -0.359506 1.019333 1.139402 34 1 0 -1.841209 0.425655 1.925554 35 1 0 -0.158879 -2.148440 -1.712442 36 1 0 -1.805015 -2.721179 -1.371821 37 1 0 -0.415316 -3.518361 -0.614481 38 1 0 -1.052801 1.212438 -1.364470 39 1 0 -2.850141 0.033518 -2.542590 40 1 0 -6.007878 -1.435808 0.984258 41 1 0 -5.258279 -0.344626 -3.109980 42 1 0 -3.504668 2.338145 2.282329 43 1 0 3.104594 -1.445436 3.197562 44 1 0 -2.617166 4.566072 -1.130048 45 1 0 5.127243 -0.977083 2.280988 46 1 0 3.098144 -0.075192 -1.402111 47 1 0 7.255160 -0.238590 1.301754 48 1 0 5.246842 0.665968 -2.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674965 4.289110 6.324005 0.000000 5 N 5.155362 3.642765 6.245111 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149219 4.802185 7 N 6.021780 4.783941 6.616474 2.806757 1.362279 8 N 7.242204 5.020504 6.470797 4.819633 2.199063 9 N 9.388164 12.862913 15.851588 9.567666 11.047222 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743293 2.972530 6.414676 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948432 14 C 3.922586 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155893 7.867706 3.051565 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021438 4.438880 5.672147 19 C 6.561749 2.344075 2.353298 4.887275 4.552744 20 C 7.443159 4.124157 2.363613 4.154451 4.703514 21 C 6.040749 3.852521 6.157224 4.231517 1.348350 22 C 1.725421 6.026383 10.193872 5.194648 5.923445 23 C 7.528236 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645590 11.182516 5.224101 6.603761 25 C 7.163263 5.423261 6.704746 4.054563 2.099988 26 C 4.729097 8.739254 12.489297 6.597836 7.739320 27 C 4.998042 8.070472 11.126627 4.928794 6.659659 28 C 6.106560 10.013475 13.596017 7.515093 8.744658 29 C 6.318789 9.433648 12.350865 6.095793 7.801767 30 C 6.798241 10.333819 13.540945 7.306322 8.779783 31 C 8.226543 11.725276 14.803641 8.529974 10.010765 32 H 2.780858 2.353678 6.086638 3.314587 4.138790 33 H 3.351905 3.896308 7.469961 2.606865 2.077617 34 H 3.478422 2.310725 6.369324 3.366454 2.063602 35 H 4.396067 4.981468 6.980445 2.540937 5.224347 36 H 4.792157 3.946027 5.489968 3.113942 5.218879 37 H 3.806420 4.633744 7.103606 3.859608 5.974480 38 H 5.276018 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955274 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943790 3.474260 6.167605 4.903225 2.136897 43 H 2.457794 6.838932 11.153090 6.242429 6.757210 44 H 8.098459 6.428129 7.214905 4.653271 3.141503 45 H 4.459626 8.715987 12.724778 7.100416 7.999715 46 H 4.926664 7.452108 10.206559 3.994610 5.999563 47 H 6.805867 10.871025 14.588052 8.555677 9.653758 48 H 7.141063 9.908688 12.471242 6.240752 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241513 3.009684 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542539 14 C 3.050991 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359459 4.739069 12.953578 2.585484 17 C 5.533396 3.768996 4.793827 12.268259 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302365 14.259846 3.879737 20 C 6.870976 4.801305 5.348178 13.630008 3.857804 21 C 6.051682 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532474 7.996600 7.796694 4.857186 23 C 7.427015 5.450256 5.564811 14.544831 4.347098 24 C 2.462242 6.700524 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662782 4.163408 26 C 3.756077 7.885372 9.661414 4.843463 6.865989 27 C 2.839148 6.478339 8.550145 4.846445 5.619286 28 C 4.892883 8.727881 10.568905 3.518430 7.961456 29 C 4.227274 7.475773 9.559877 3.520947 6.910816 30 C 5.089623 8.551518 10.529233 2.596307 7.988908 31 C 6.487795 9.674368 11.654768 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937438 2.743818 4.173472 9.426975 2.165717 34 H 4.051307 3.318353 3.932517 11.096046 2.198730 35 H 2.827603 5.330975 7.220699 9.365196 2.846585 36 H 4.087763 5.565716 7.049370 11.111077 2.785709 37 H 3.283501 6.432212 8.038001 10.195579 3.518495 38 H 3.791742 1.953776 4.091988 9.705723 1.947464 39 H 5.313819 3.614354 5.023480 11.576238 2.721008 40 H 7.600917 6.122090 5.853164 15.093024 4.741138 41 H 7.618099 5.378657 5.937729 14.050919 4.728058 42 H 6.403145 3.239101 2.152896 12.836422 4.033930 43 H 3.363211 7.399818 8.747864 7.766867 5.879753 44 H 7.109313 2.106054 2.153127 11.815280 5.000955 45 H 4.119030 8.312117 9.931727 5.643786 7.164697 46 H 2.457036 5.730417 7.888714 5.664870 4.831857 47 H 5.859346 9.679998 11.443511 3.498818 8.942891 48 H 4.855040 7.596777 9.742364 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117803 1.398046 3.853122 4.508257 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463462 5.945569 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711100 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111417 2.804633 5.212387 6.554952 24 C 4.958616 5.569063 7.078228 5.360967 3.596195 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194852 6.717961 8.379650 6.637379 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837551 9.481629 7.716450 5.997691 29 C 6.600336 7.063839 8.354738 6.686945 5.520033 30 C 7.569652 7.996581 9.478825 7.745896 6.328445 31 C 8.946678 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166475 5.106206 3.433351 5.650709 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962614 6.447266 5.649762 43 H 4.968757 5.514324 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384088 6.907965 8.652040 6.940981 4.881740 46 H 4.579951 5.191949 6.236107 4.654901 3.720346 47 H 8.327716 8.744608 10.467183 8.689963 6.895536 48 H 7.060014 7.484277 8.597891 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352054 6.840911 4.573872 5.043304 22 C 6.693528 7.347581 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956724 4.416600 7.272373 5.641805 5.158812 26 C 9.162221 9.209598 2.517896 10.531435 10.576824 27 C 8.138297 7.622353 2.489576 9.448137 8.999695 28 C 10.356829 10.203580 3.790191 11.719906 11.585259 29 C 9.459656 8.791321 3.771811 10.753241 10.159595 30 C 10.498890 10.024470 4.287609 11.829375 11.404248 31 C 11.845391 11.243217 5.719867 13.162128 12.614283 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797317 4.180590 5.133442 35 H 4.585687 3.871392 4.122720 5.609734 5.026202 36 H 3.396506 3.027141 5.370724 4.181599 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937785 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727553 4.830874 7.113644 4.420538 5.399413 43 H 7.614370 8.389062 2.218597 8.953260 9.637654 44 H 5.848150 4.977507 7.979138 6.432623 5.630217 45 H 9.289896 9.603793 2.749821 10.659571 10.943629 46 H 7.373694 6.661024 2.676363 8.640316 8.028284 47 H 11.289503 11.234497 4.665269 12.660537 12.614375 48 H 9.794312 8.868641 4.638838 11.035004 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118681 8.891065 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706253 7.934607 0.000000 26 C 8.868907 3.039610 11.152164 1.406588 9.066578 27 C 7.936426 3.785972 9.804173 1.406209 7.702182 28 C 9.889237 4.425659 12.257748 2.431607 9.869659 29 C 9.059467 4.970883 11.040481 2.431449 8.628035 30 C 9.982940 5.237014 12.215371 2.813406 9.676539 31 C 11.200036 6.645680 13.488120 4.245679 10.739939 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211532 3.872679 6.152168 4.639151 3.882418 34 H 2.657685 4.647863 5.123994 6.047185 4.151559 35 H 6.444108 4.884758 5.766846 4.929725 6.572526 36 H 6.206067 5.795437 4.357346 6.425141 6.646284 37 H 7.052039 4.632482 5.965934 5.385468 7.644048 38 H 3.708980 5.719582 5.165676 5.633062 3.180315 39 H 4.731568 7.338950 3.378339 7.478494 4.354883 40 H 5.081560 8.537163 2.164755 10.008284 6.384888 41 H 5.827949 9.486183 2.145993 9.897101 5.629577 42 H 1.080824 6.995119 5.199190 8.199053 3.155421 43 H 7.676029 1.079824 9.863069 2.953294 8.538018 44 H 3.141000 8.543578 6.308616 8.499101 1.081058 45 H 9.046970 2.742926 11.397142 2.166785 9.472273 46 H 7.318707 4.048893 8.898933 2.148983 6.977371 47 H 10.750855 5.085911 13.248461 3.414307 10.791195 48 H 9.363695 5.911746 11.191080 3.414182 8.700749 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737452 4.919913 6.828967 6.155798 7.016890 34 H 7.088869 6.485714 8.300278 7.790061 8.618189 35 H 6.265276 4.727605 7.209812 5.916492 7.067707 36 H 7.719056 6.400115 8.782354 7.643944 8.757385 37 H 6.542030 5.591771 7.647035 6.848309 7.788465 38 H 6.968467 5.261090 7.813462 6.331180 7.543005 39 H 8.871365 7.075463 9.757753 8.151957 9.444714 40 H 11.180753 10.266058 12.418307 11.598641 12.618270 41 H 11.281332 9.550890 12.218187 10.634131 11.930882 42 H 9.191290 8.490161 10.293104 9.670342 10.518880 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628201 8.115851 10.317732 8.917054 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977617 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103288 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553258 4.597393 3.562721 40 H 13.977863 4.505865 6.160836 4.659636 6.480033 41 H 13.078832 5.804861 6.626886 6.134028 5.586657 42 H 11.782950 4.949545 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723462 5.438745 5.937391 44 H 10.961296 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867137 5.949227 7.117115 6.727752 46 H 4.607560 5.584859 4.428613 5.976739 3.873353 47 H 2.679847 8.980373 7.719576 9.141896 8.228054 48 H 2.681615 8.062939 6.639356 8.306972 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986716 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711026 43 H 6.827228 5.587348 6.720146 8.402114 9.377417 44 H 7.336352 8.394761 3.707971 4.753272 7.210394 45 H 8.027521 6.749948 7.501754 9.376933 11.219752 46 H 5.571637 4.981986 4.346234 6.057607 9.511344 47 H 9.767191 8.559501 8.845137 10.815273 13.320747 48 H 7.890369 7.263301 6.407478 8.122902 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532545 7.670429 0.000000 44 H 5.916972 4.170808 9.359752 0.000000 45 H 11.718430 9.246655 2.269487 10.116205 0.000000 46 H 8.533418 7.937029 4.799437 7.367504 4.300682 47 H 13.268790 11.107430 4.719932 11.245499 2.456074 48 H 10.577495 10.065100 6.354233 8.869350 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061645407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2562 2103. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000300 -0.000001076 -0.000000749 2 9 0.000000187 -0.000001116 -0.000000323 3 9 -0.000000043 -0.000000016 -0.000000112 4 8 -0.000000096 0.000000571 0.000000276 5 7 -0.000000028 -0.000000741 0.000001059 6 7 0.000000269 0.000000111 -0.000000567 7 7 -0.000000367 -0.000000003 0.000001612 8 7 -0.000000271 -0.000000586 0.000001813 9 7 -0.000000076 0.000001555 0.000000017 10 6 -0.000000075 -0.000000024 -0.000000083 11 6 0.000000122 -0.000000213 -0.000000659 12 6 -0.000000077 -0.000000539 0.000000525 13 6 -0.000000120 -0.000000098 0.000000071 14 6 0.000000139 0.000000385 -0.000001038 15 6 0.000000040 -0.000000437 -0.000000553 16 6 0.000000259 -0.000000513 -0.000000321 17 6 0.000000045 0.000000459 0.000000245 18 6 0.000000233 -0.000000271 -0.000000536 19 6 0.000000195 -0.000000583 -0.000000071 20 6 0.000000062 0.000000554 -0.000000003 21 6 -0.000000105 -0.000000855 0.000001395 22 6 0.000000214 -0.000000816 -0.000000825 23 6 -0.000000126 -0.000000051 -0.000000075 24 6 -0.000000019 0.000000126 -0.000000497 25 6 -0.000000478 0.000000104 0.000001828 26 6 -0.000000039 -0.000000149 -0.000000495 27 6 -0.000000028 0.000000692 -0.000000062 28 6 0.000000150 0.000000229 -0.000000312 29 6 -0.000000269 0.000001098 -0.000000153 30 6 -0.000000064 0.000000841 -0.000000165 31 6 -0.000000153 0.000001199 -0.000000010 32 1 0.000000203 -0.000000595 -0.000000814 33 1 -0.000000051 -0.000000555 0.000000523 34 1 0.000000093 -0.000001032 0.000000308 35 1 0.000000108 0.000000749 -0.000000933 36 1 0.000000188 0.000000464 -0.000001079 37 1 0.000000293 0.000000234 -0.000001525 38 1 -0.000000182 0.000000429 0.000000641 39 1 -0.000000193 0.000000877 0.000000214 40 1 0.000000131 -0.000000991 -0.000000291 41 1 -0.000000155 0.000000935 0.000000126 42 1 -0.000000087 -0.000001395 0.000001288 43 1 0.000000255 -0.000001167 -0.000000771 44 1 -0.000000469 0.000000270 0.000002240 45 1 0.000000208 -0.000000587 -0.000000675 46 1 -0.000000044 0.000000918 -0.000000136 47 1 0.000000096 0.000000052 -0.000000440 48 1 -0.000000171 0.000001556 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002240 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000045 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -1.77D-11 DEPred=-1.60D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.76257388D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05836 0.00000 0.00000 0.00004 0.00004 -3.05832 D90 0.08415 0.00000 0.00000 0.00004 0.00004 0.08420 D91 0.08752 0.00000 0.00000 0.00005 0.00005 0.08756 D92 -3.05316 0.00000 0.00000 0.00005 0.00005 -3.05311 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.203350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798315 2.573600 2 9 0 -3.572327 -1.095903 1.759672 3 9 0 -7.055161 -1.116414 -1.391828 4 8 0 -0.881663 0.251762 -1.296566 5 7 0 -2.100863 2.061816 0.695091 6 7 0 1.546229 -1.029832 0.246299 7 7 0 -1.783323 2.763933 -0.428298 8 7 0 -3.431123 3.812779 0.715466 9 7 0 8.647340 1.037882 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253546 12 6 0 -1.421190 0.808186 0.996137 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554463 -0.941463 15 6 0 0.474557 -1.415532 0.869731 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549152 -0.280417 -1.777047 18 6 0 2.658455 -1.001098 1.070195 19 6 0 -5.327561 -1.112582 0.206107 20 6 0 -4.888648 -0.493090 -2.102010 21 6 0 -3.084928 2.704290 1.356069 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905731 -1.099517 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799153 -0.368160 26 6 0 5.139256 -0.614043 1.258908 27 6 0 4.010803 -0.107256 -0.819299 28 6 0 6.345906 -0.201192 0.711862 29 6 0 5.213340 0.307467 -1.376594 30 6 0 6.392704 0.264633 -0.614114 31 6 0 7.636224 0.691127 -1.182595 32 1 0 -1.540983 -2.026095 1.019283 33 1 0 -0.359506 1.019338 1.139398 34 1 0 -1.841208 0.425662 1.925552 35 1 0 -0.158878 -2.148445 -1.712435 36 1 0 -1.805014 -2.721184 -1.371812 37 1 0 -0.415314 -3.518362 -0.614469 38 1 0 -1.052803 1.212433 -1.364475 39 1 0 -2.850141 0.033507 -2.542592 40 1 0 -6.007877 -1.435807 0.984261 41 1 0 -5.258278 -0.344643 -3.109981 42 1 0 -3.504667 2.338154 2.282321 43 1 0 3.104592 -1.445415 3.197568 44 1 0 -2.617167 4.566068 -1.130066 45 1 0 5.127257 -0.977168 2.280960 46 1 0 3.098129 -0.075115 -1.402083 47 1 0 7.255174 -0.238670 1.301728 48 1 0 5.246826 0.666047 -2.399643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324006 0.000000 5 N 5.155358 3.642765 6.245114 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802185 7 N 6.021776 4.783941 6.616476 2.806757 1.362279 8 N 7.242200 5.020505 6.470802 4.819633 2.199063 9 N 9.388163 12.862911 15.851587 9.567665 11.047218 10 C 3.913738 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743289 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419976 2.829399 5.063887 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269531 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040745 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026381 10.193870 5.194647 5.923443 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645589 11.182515 5.224101 6.603762 25 C 7.163260 5.423260 6.704750 4.054563 2.099989 26 C 4.729097 8.739259 12.489299 6.597844 7.739344 27 C 4.998041 8.070464 11.126623 4.928783 6.659633 28 C 6.106560 10.013480 13.596019 7.515099 8.744678 29 C 6.318788 9.433640 12.350862 6.095784 7.801743 30 C 6.798240 10.333817 13.540945 7.306321 8.779781 31 C 8.226542 11.725274 14.803641 8.529973 10.010762 32 H 2.780859 2.353676 6.086635 3.314587 4.138790 33 H 3.351902 3.896307 7.469962 2.606864 2.077617 34 H 3.478418 2.310725 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946027 5.489966 3.113943 5.218880 37 H 3.806422 4.633744 7.103605 3.859607 5.974480 38 H 5.276017 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955272 2.578507 2.616222 5.859021 5.251833 41 H 8.399980 5.207719 2.603165 4.774822 5.498990 42 H 5.943785 3.474261 6.167610 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242426 6.757205 44 H 8.098456 6.428128 7.214909 4.653271 3.141504 45 H 4.459626 8.715998 12.724781 7.100428 7.999758 46 H 4.926662 7.452094 10.206552 3.994588 5.999511 47 H 6.805867 10.871033 14.588056 8.555687 9.653791 48 H 7.141062 9.908675 12.471237 6.240737 8.094078 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263519 0.000000 9 N 7.633631 10.642112 12.615616 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411312 1.555437 13 C 4.693645 3.474146 4.460143 11.857891 1.542538 14 C 3.050989 5.430212 7.080513 10.145195 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953577 2.585483 17 C 5.533396 3.768997 4.793830 12.268259 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468700 19 C 6.874406 5.290696 5.302368 14.259845 3.879736 20 C 6.870975 4.801307 5.348182 13.630008 3.857804 21 C 6.051683 2.209456 1.326262 12.223750 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450258 5.564816 14.544831 4.347098 24 C 2.462241 6.700525 8.589656 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662778 4.163408 26 C 3.756075 7.885397 9.661444 4.843463 6.865997 27 C 2.839149 6.478310 8.550114 4.846445 5.619277 28 C 4.892882 8.727904 10.568930 3.518430 7.961463 29 C 4.227275 7.475747 9.559847 3.520947 6.910808 30 C 5.089623 8.551517 10.529231 2.596307 7.988907 31 C 6.487795 9.674366 11.654764 1.164033 9.306507 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426972 2.165717 34 H 4.051307 3.318353 3.932518 11.096043 2.198731 35 H 2.827601 5.330975 7.220699 9.365197 2.846585 36 H 4.087761 5.565716 7.049371 11.111078 2.785710 37 H 3.283498 6.432211 8.038001 10.195579 3.518495 38 H 3.791743 1.953776 4.091988 9.705723 1.947463 39 H 5.313819 3.614355 5.023483 11.576239 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618098 5.378659 5.937734 14.050919 4.728058 42 H 6.403146 3.239100 2.152896 12.836417 4.033930 43 H 3.363211 7.399813 8.747857 7.766864 5.879751 44 H 7.109314 2.106054 2.153127 11.815276 5.000955 45 H 4.119026 8.312162 9.931779 5.643786 7.164710 46 H 2.457039 5.730360 7.888655 5.664870 4.831838 47 H 5.859344 9.680034 11.443553 3.498818 8.942901 48 H 4.855042 7.596732 9.742312 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853122 4.508255 17 C 3.587689 3.661124 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212386 6.554950 24 C 4.958615 5.569064 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637365 4.749028 27 C 5.235703 5.800033 7.084965 5.411814 4.131519 28 C 7.387082 7.837566 9.481634 7.716439 5.997690 29 C 6.600337 7.063821 8.354732 6.686956 5.520034 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946678 9.316509 10.778631 9.055800 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166473 5.106206 3.433351 5.650708 6.483477 41 H 5.647084 5.736938 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907997 8.652049 6.940957 4.881736 46 H 4.579955 5.191910 6.236093 4.654928 3.720348 47 H 8.327713 8.744632 10.467191 8.689947 6.895535 48 H 7.060017 7.484248 8.597880 7.016994 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352056 6.840911 4.573875 5.043308 22 C 6.693527 7.347580 1.374770 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846107 1.474391 9.299759 9.217416 25 C 4.956725 4.416603 7.272374 5.641807 5.158815 26 C 9.162226 9.209602 2.517896 10.531439 10.576826 27 C 8.138290 7.622347 2.489575 9.448131 8.999691 28 C 10.356833 10.203584 3.790191 11.719909 11.585261 29 C 9.459650 8.791316 3.771810 10.753236 10.159590 30 C 10.498889 10.024469 4.287608 11.829374 11.404248 31 C 11.845390 11.243216 5.719866 13.162127 12.614282 32 H 2.750437 3.860000 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632497 5.486136 5.771246 34 H 2.901652 4.138219 4.797317 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396506 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653688 4.315411 5.530939 5.601407 38 H 4.050254 2.937784 4.959917 5.113314 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830876 7.113644 4.420542 5.399417 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977509 7.979139 6.432625 5.630220 45 H 9.289905 9.603799 2.749819 10.659577 10.943633 46 H 7.373681 6.661013 2.676362 8.640305 8.028275 47 H 11.289511 11.234503 4.665268 12.660543 12.614379 48 H 9.794302 8.868633 4.638838 11.034995 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808631 2.546141 9.845983 0.000000 25 C 2.096542 7.723283 5.706257 7.934609 0.000000 26 C 8.868933 3.039611 11.152167 1.406588 9.066607 27 C 7.936398 3.785970 9.804169 1.406209 7.702151 28 C 9.889260 4.425659 12.257750 2.431607 9.869685 29 C 9.059440 4.970881 11.040476 2.431449 8.628005 30 C 9.982938 5.237012 12.215371 2.813405 9.676538 31 C 11.200033 6.645678 13.488120 4.245679 10.739936 32 H 4.987357 4.229478 4.849480 5.704779 6.083196 33 H 3.211531 3.872677 6.152169 4.639152 3.882419 34 H 2.657685 4.647861 5.123996 6.047185 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572525 36 H 6.206068 5.795437 4.357345 6.425139 6.646285 37 H 7.052039 4.632481 5.965932 5.385465 7.644048 38 H 3.708979 5.719582 5.165676 5.633063 3.180315 39 H 4.731571 7.338950 3.378339 7.478494 4.354885 40 H 5.081563 8.537161 2.164755 10.008283 6.384890 41 H 5.827953 9.486182 2.145993 9.897100 5.629581 42 H 1.080824 6.995116 5.199195 8.199053 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538013 44 H 3.141000 8.543576 6.308619 8.499102 1.081058 45 H 9.047018 2.742928 11.397147 2.166785 9.472324 46 H 7.318654 4.048891 8.898924 2.148982 6.977310 47 H 10.750892 5.085911 13.248466 3.414307 10.791236 48 H 9.363650 5.911743 11.191074 3.414182 8.700697 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737473 4.919889 6.828985 6.155777 7.016888 34 H 7.088885 6.485695 8.300291 7.790045 8.618187 35 H 6.265262 4.727619 7.209801 5.916504 7.067707 36 H 7.719043 6.400126 8.782344 7.643955 8.757385 37 H 6.542008 5.591790 7.647017 6.848325 7.788463 38 H 6.968483 5.261074 7.813476 6.331166 7.543005 39 H 8.871369 7.075457 9.757758 8.151953 9.444714 40 H 11.180756 10.266052 12.418310 11.598636 12.618268 41 H 11.281333 9.550886 12.218189 10.634127 11.930882 42 H 9.191314 8.490134 10.293125 9.670316 10.518877 43 H 2.930775 4.329793 4.270005 5.333139 5.316471 44 H 9.628232 8.115819 10.317759 8.917023 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977614 2.631078 1.779307 0.000000 35 H 8.313094 3.063898 4.267089 4.763530 0.000000 36 H 10.040750 2.504036 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865170 4.903082 1.774249 38 H 8.706551 4.050764 2.605250 3.473452 3.495094 39 H 10.594617 4.317731 4.553259 4.597394 3.562719 40 H 13.977861 4.505863 6.160836 4.659637 6.480032 41 H 13.078831 5.804858 6.626887 6.134029 5.586655 42 H 11.782946 4.949544 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438741 5.937392 44 H 10.961293 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867132 5.949266 7.117146 6.727728 46 H 4.607560 5.584864 4.428566 5.976704 3.873385 47 H 2.679847 8.980370 7.719604 9.141919 8.228037 48 H 2.681615 8.062943 6.639321 8.306945 6.133128 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227329 4.536299 5.386983 4.711030 43 H 6.827229 5.587350 6.720143 8.402112 9.377415 44 H 7.336353 8.394760 3.707971 4.753274 7.210395 45 H 8.027498 6.749909 7.501779 9.376939 11.219759 46 H 5.571661 4.982024 4.346197 6.057596 9.511334 47 H 9.767175 8.559473 8.845158 10.815279 13.320752 48 H 7.890388 7.263330 6.407452 8.122895 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916976 4.170808 9.359747 0.000000 45 H 11.718433 9.246701 2.269494 10.116257 0.000000 46 H 8.533411 7.936979 4.799433 7.367441 4.300682 47 H 13.268794 11.107465 4.719934 11.245543 2.456075 48 H 10.577490 10.065057 6.354228 8.869294 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063676591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3094 380. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000280 -0.000001119 -0.000000843 2 9 0.000000173 -0.000001119 -0.000000231 3 9 0.000000065 0.000000005 -0.000000093 4 8 -0.000000109 0.000000455 0.000000161 5 7 -0.000000294 -0.000000275 0.000001086 6 7 -0.000000086 -0.000000048 -0.000000463 7 7 -0.000000209 0.000000038 0.000001242 8 7 -0.000000371 -0.000000669 0.000002079 9 7 -0.000000289 0.000001472 0.000000119 10 6 0.000000056 -0.000000109 0.000000102 11 6 0.000000170 -0.000000194 -0.000000602 12 6 -0.000000003 -0.000000595 0.000000450 13 6 0.000000104 -0.000000034 -0.000000067 14 6 0.000000197 0.000000334 -0.000001089 15 6 0.000000293 -0.000000277 -0.000000699 16 6 -0.000000018 -0.000000614 -0.000000051 17 6 -0.000000159 0.000000500 0.000000000 18 6 0.000000025 -0.000000245 -0.000000573 19 6 0.000000037 -0.000000563 -0.000000272 20 6 -0.000000165 0.000000480 0.000000122 21 6 -0.000000210 -0.000000979 0.000001474 22 6 0.000000250 -0.000000891 -0.000000580 23 6 0.000000125 -0.000000000 -0.000000063 24 6 0.000000160 0.000000119 -0.000000337 25 6 -0.000000237 -0.000000216 0.000001886 26 6 0.000000254 -0.000000081 -0.000000488 27 6 -0.000000058 0.000000754 -0.000000345 28 6 -0.000000035 0.000000265 -0.000000442 29 6 0.000000057 0.000001082 -0.000000039 30 6 -0.000000051 0.000000846 -0.000000152 31 6 -0.000000122 0.000001223 -0.000000052 32 1 0.000000244 -0.000000608 -0.000000784 33 1 -0.000000039 -0.000000551 0.000000522 34 1 0.000000030 -0.000001040 0.000000337 35 1 0.000000085 0.000000758 -0.000000909 36 1 0.000000151 0.000000451 -0.000001104 37 1 0.000000261 0.000000245 -0.000001528 38 1 -0.000000188 0.000000590 0.000000638 39 1 -0.000000105 0.000000904 0.000000193 40 1 0.000000201 -0.000000979 -0.000000306 41 1 -0.000000122 0.000000932 0.000000177 42 1 -0.000000105 -0.000001305 0.000001257 43 1 0.000000307 -0.000001173 -0.000000762 44 1 -0.000000479 0.000000297 0.000002225 45 1 0.000000183 -0.000000563 -0.000000659 46 1 -0.000000106 0.000000894 -0.000000165 47 1 0.000000059 0.000000064 -0.000000435 48 1 -0.000000207 0.000001539 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000039 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 1.96D-11 DEPred=-7.20D-12 R=-2.71D+00 Trust test=-2.71D+00 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.53133769D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 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3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.382440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798327 2.573593 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055161 -1.116404 -1.391831 4 8 0 -0.881664 0.251766 -1.296564 5 7 0 -2.100863 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763935 -0.428286 8 7 0 -3.431124 3.812776 0.715482 9 7 0 8.647342 1.037876 -1.643444 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421190 0.808182 0.996141 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814546 -2.554460 -0.941471 15 6 0 0.474557 -1.415536 0.869726 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001100 1.070192 19 6 0 -5.327562 -1.112581 0.206103 20 6 0 -4.888648 -0.493078 -2.102010 21 6 0 -3.084929 2.704284 1.356080 22 6 0 2.416299 -1.385633 2.367686 23 6 0 -5.756779 -0.905723 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368144 26 6 0 5.139248 -0.613996 1.258923 27 6 0 4.010812 -0.107301 -0.819317 28 6 0 6.345898 -0.201147 0.711876 29 6 0 5.213350 0.307419 -1.376612 30 6 0 6.392705 0.264631 -0.614116 31 6 0 7.636226 0.691123 -1.182597 32 1 0 -1.540982 -2.026099 1.019277 33 1 0 -0.359506 1.019333 1.139403 34 1 0 -1.841209 0.425655 1.925554 35 1 0 -0.158879 -2.148439 -1.712443 36 1 0 -1.805015 -2.721178 -1.371822 37 1 0 -0.415315 -3.518360 -0.614482 38 1 0 -1.052802 1.212439 -1.364469 39 1 0 -2.850141 0.033519 -2.542590 40 1 0 -6.007877 -1.435810 0.984256 41 1 0 -5.258279 -0.344626 -3.109980 42 1 0 -3.504669 2.338145 2.282331 43 1 0 3.104593 -1.445433 3.197562 44 1 0 -2.617166 4.566072 -1.130047 45 1 0 5.127242 -0.977080 2.280989 46 1 0 3.098145 -0.075195 -1.402112 47 1 0 7.255160 -0.238588 1.301755 48 1 0 5.246843 0.665963 -2.399674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149219 4.802185 7 N 6.021778 4.783941 6.616474 2.806757 1.362279 8 N 7.242202 5.020505 6.470798 4.819633 2.199063 9 N 9.388164 12.862914 15.851588 9.567667 11.047224 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743291 2.972531 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155893 7.867705 3.051565 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040747 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026382 10.193872 5.194647 5.923444 23 C 7.528236 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163261 5.423261 6.704747 4.054563 2.099988 26 C 4.729097 8.739254 12.489297 6.597836 7.739320 27 C 4.998042 8.070473 11.126627 4.928794 6.659662 28 C 6.106560 10.013475 13.596017 7.515093 8.744658 29 C 6.318789 9.433649 12.350865 6.095794 7.801769 30 C 6.798241 10.333819 13.540945 7.306322 8.779784 31 C 8.226543 11.725276 14.803641 8.529975 10.010766 32 H 2.780858 2.353677 6.086638 3.314587 4.138790 33 H 3.351903 3.896308 7.469961 2.606865 2.077617 34 H 3.478421 2.310725 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946026 5.489967 3.113943 5.218879 37 H 3.806421 4.633744 7.103606 3.859608 5.974480 38 H 5.276017 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955274 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943788 3.474261 6.167606 4.903225 2.136897 43 H 2.457794 6.838932 11.153090 6.242428 6.757209 44 H 8.098458 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715987 12.724778 7.100415 7.999714 46 H 4.926664 7.452109 10.206559 3.994612 5.999566 47 H 6.805867 10.871025 14.588052 8.555677 9.653758 48 H 7.141063 9.908689 12.471242 6.240753 8.094122 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642117 12.615623 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460142 11.857893 1.542539 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577040 16 C 5.538376 4.359459 4.739070 12.953579 2.585484 17 C 5.533396 3.768996 4.793828 12.268259 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259846 3.879737 20 C 6.870975 4.801305 5.348179 13.630008 3.857804 21 C 6.051683 2.209457 1.326262 12.223757 3.629637 22 C 2.320325 6.532472 7.996598 7.796694 4.857185 23 C 7.427015 5.450257 5.564812 14.544831 4.347098 24 C 2.462242 6.700524 8.589655 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662784 4.163408 26 C 3.756077 7.885371 9.661414 4.843463 6.865989 27 C 2.839148 6.478341 8.550147 4.846445 5.619287 28 C 4.892883 8.727882 10.568905 3.518430 7.961456 29 C 4.227274 7.475775 9.559880 3.520947 6.910817 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487795 9.674370 11.654769 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426977 2.165717 34 H 4.051307 3.318353 3.932517 11.096047 2.198730 35 H 2.827603 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049370 11.111077 2.785710 37 H 3.283500 6.432211 8.038001 10.195578 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947464 39 H 5.313819 3.614353 5.023480 11.576238 2.721008 40 H 7.600917 6.122090 5.853165 15.093024 4.741138 41 H 7.618099 5.378657 5.937730 14.050919 4.728058 42 H 6.403146 3.239101 2.152896 12.836423 4.033930 43 H 3.363211 7.399816 8.747862 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815282 5.000955 45 H 4.119030 8.312116 9.931725 5.643786 7.164696 46 H 2.457036 5.730421 7.888718 5.664870 4.831858 47 H 5.859346 9.679997 11.443510 3.498818 8.942891 48 H 4.855040 7.596781 9.742368 3.503369 7.229697 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194852 6.717961 8.379650 6.637379 4.749029 27 C 5.235702 5.800056 7.084973 5.411800 4.131518 28 C 7.387083 7.837552 9.481629 7.716450 5.997691 29 C 6.600336 7.063841 8.354739 6.686944 5.520033 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946677 9.316512 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166475 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384088 6.907964 8.652039 6.940981 4.881740 46 H 4.579951 5.191952 6.236108 4.654900 3.720346 47 H 8.327716 8.744608 10.467183 8.689963 6.895536 48 H 7.060014 7.484280 8.597891 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352054 6.840911 4.573873 5.043304 22 C 6.693528 7.347581 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162221 9.209598 2.517896 10.531435 10.576824 27 C 8.138297 7.622353 2.489576 9.448137 8.999695 28 C 10.356829 10.203580 3.790191 11.719906 11.585258 29 C 9.459657 8.791321 3.771811 10.753242 10.159595 30 C 10.498891 10.024470 4.287609 11.829375 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614282 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871391 4.122720 5.609733 5.026202 36 H 3.396505 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830874 7.113644 4.420539 5.399414 43 H 7.614369 8.389061 2.218597 8.953260 9.637653 44 H 5.848150 4.977507 7.979138 6.432624 5.630217 45 H 9.289896 9.603792 2.749821 10.659570 10.943628 46 H 7.373694 6.661024 2.676363 8.640316 8.028284 47 H 11.289503 11.234497 4.665269 12.660537 12.614375 48 H 9.794313 8.868642 4.638838 11.035004 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891065 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706254 7.934608 0.000000 26 C 8.868907 3.039610 11.152164 1.406588 9.066577 27 C 7.936428 3.785972 9.804174 1.406209 7.702185 28 C 9.889238 4.425659 12.257747 2.431607 9.869659 29 C 9.059470 4.970883 11.040481 2.431450 8.628037 30 C 9.982941 5.237014 12.215371 2.813406 9.676540 31 C 11.200038 6.645680 13.488120 4.245679 10.739941 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872678 6.152168 4.639152 3.882418 34 H 2.657685 4.647862 5.123995 6.047185 4.151559 35 H 6.444108 4.884758 5.766845 4.929725 6.572525 36 H 6.206067 5.795437 4.357346 6.425141 6.646284 37 H 7.052039 4.632482 5.965934 5.385467 7.644048 38 H 3.708980 5.719582 5.165676 5.633062 3.180315 39 H 4.731568 7.338950 3.378339 7.478494 4.354883 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827949 9.486183 2.145993 9.897101 5.629577 42 H 1.080824 6.995117 5.199191 8.199053 3.155421 43 H 7.676027 1.079824 9.863068 2.953294 8.538016 44 H 3.141000 8.543577 6.308617 8.499101 1.081058 45 H 9.046969 2.742926 11.397142 2.166785 9.472271 46 H 7.318711 4.048893 8.898933 2.148982 6.977374 47 H 10.750854 5.085911 13.248461 3.414307 10.791194 48 H 9.363699 5.911746 11.191081 3.414182 8.700753 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737452 4.919916 6.828968 6.155800 7.016891 34 H 7.088869 6.485716 8.300279 7.790063 8.618190 35 H 6.265276 4.727604 7.209812 5.916491 7.067706 36 H 7.719056 6.400114 8.782354 7.643943 8.757384 37 H 6.542030 5.591769 7.647035 6.848307 7.788463 38 H 6.968467 5.261092 7.813462 6.331182 7.543006 39 H 8.871365 7.075463 9.757753 8.151957 9.444714 40 H 11.180753 10.266058 12.418307 11.598642 12.618270 41 H 11.281331 9.550890 12.218187 10.634131 11.930882 42 H 9.191290 8.490163 10.293105 9.670344 10.518882 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628201 8.115853 10.317732 8.917057 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553258 4.597393 3.562720 40 H 13.977863 4.505865 6.160836 4.659637 6.480032 41 H 13.078831 5.804861 6.626886 6.134028 5.586657 42 H 11.782951 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723460 5.438744 5.937391 44 H 10.961298 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867138 5.949226 7.117114 6.727752 46 H 4.607560 5.584859 4.428616 5.976741 3.873351 47 H 2.679847 8.980373 7.719576 9.141897 8.228054 48 H 2.681615 8.062939 6.639359 8.306975 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711028 43 H 6.827228 5.587349 6.720145 8.402113 9.377417 44 H 7.336352 8.394761 3.707971 4.753272 7.210394 45 H 8.027521 6.749948 7.501753 9.376932 11.219752 46 H 5.571635 4.981983 4.346237 6.057607 9.511344 47 H 9.767191 8.559501 8.845137 10.815272 13.320747 48 H 7.890368 7.263299 6.407480 8.122903 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670427 0.000000 44 H 5.916973 4.170808 9.359751 0.000000 45 H 11.718429 9.246654 2.269487 10.116203 0.000000 46 H 8.533418 7.937032 4.799438 7.367507 4.300682 47 H 13.268790 11.107430 4.719932 11.245499 2.456074 48 H 10.577495 10.065104 6.354233 8.869354 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061761433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2305 1771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000278 -0.000001076 -0.000000777 2 9 0.000000189 -0.000001115 -0.000000307 3 9 -0.000000009 -0.000000011 -0.000000105 4 8 -0.000000081 0.000000562 0.000000243 5 7 -0.000000017 -0.000000713 0.000001050 6 7 0.000000256 0.000000079 -0.000000532 7 7 -0.000000353 0.000000026 0.000001541 8 7 -0.000000278 -0.000000576 0.000001817 9 7 -0.000000088 0.000001550 0.000000023 10 6 -0.000000042 -0.000000026 -0.000000059 11 6 0.000000141 -0.000000213 -0.000000655 12 6 -0.000000068 -0.000000558 0.000000507 13 6 -0.000000071 -0.000000079 0.000000046 14 6 0.000000149 0.000000370 -0.000001053 15 6 0.000000045 -0.000000422 -0.000000548 16 6 0.000000193 -0.000000543 -0.000000236 17 6 -0.000000004 0.000000469 0.000000172 18 6 0.000000235 -0.000000246 -0.000000539 19 6 0.000000161 -0.000000580 -0.000000112 20 6 0.000000012 0.000000537 0.000000025 21 6 -0.000000140 -0.000000834 0.000001384 22 6 0.000000231 -0.000000827 -0.000000817 23 6 -0.000000091 -0.000000039 -0.000000088 24 6 -0.000000015 0.000000125 -0.000000497 25 6 -0.000000465 0.000000056 0.000001876 26 6 -0.000000013 -0.000000140 -0.000000501 27 6 -0.000000020 0.000000701 -0.000000093 28 6 0.000000127 0.000000232 -0.000000324 29 6 -0.000000245 0.000001084 -0.000000118 30 6 -0.000000076 0.000000846 -0.000000180 31 6 -0.000000155 0.000001199 -0.000000011 32 1 0.000000202 -0.000000600 -0.000000804 33 1 -0.000000042 -0.000000552 0.000000522 34 1 0.000000075 -0.000001039 0.000000326 35 1 0.000000104 0.000000754 -0.000000927 36 1 0.000000177 0.000000459 -0.000001086 37 1 0.000000287 0.000000233 -0.000001524 38 1 -0.000000187 0.000000443 0.000000657 39 1 -0.000000176 0.000000880 0.000000213 40 1 0.000000143 -0.000000989 -0.000000294 41 1 -0.000000149 0.000000933 0.000000139 42 1 -0.000000099 -0.000001385 0.000001302 43 1 0.000000268 -0.000001167 -0.000000771 44 1 -0.000000472 0.000000254 0.000002258 45 1 0.000000205 -0.000000589 -0.000000660 46 1 -0.000000043 0.000000917 -0.000000134 47 1 0.000000097 0.000000053 -0.000000436 48 1 -0.000000176 0.000001556 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002258 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000035 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -2.27D-11 DEPred=-7.38D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.08535444D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.748547D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798316 2.573599 2 9 0 -3.572328 -1.095905 1.759671 3 9 0 -7.055160 -1.116413 -1.391830 4 8 0 -0.881663 0.251763 -1.296565 5 7 0 -2.100863 2.061816 0.695094 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783323 2.763934 -0.428295 8 7 0 -3.431124 3.812778 0.715470 9 7 0 8.647341 1.037879 -1.643442 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253545 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941465 15 6 0 0.474557 -1.415533 0.869730 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280415 -1.777047 18 6 0 2.658455 -1.001098 1.070194 19 6 0 -5.327561 -1.112583 0.206105 20 6 0 -4.888647 -0.493087 -2.102010 21 6 0 -3.084929 2.704289 1.356072 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905730 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611854 3.799153 -0.368156 26 6 0 5.139255 -0.614033 1.258911 27 6 0 4.010805 -0.107266 -0.819303 28 6 0 6.345905 -0.201183 0.711865 29 6 0 5.213343 0.307456 -1.376598 30 6 0 6.392704 0.264631 -0.614115 31 6 0 7.636225 0.691125 -1.182596 32 1 0 -1.540983 -2.026096 1.019282 33 1 0 -0.359506 1.019337 1.139399 34 1 0 -1.841209 0.425661 1.925552 35 1 0 -0.158878 -2.148443 -1.712437 36 1 0 -1.805014 -2.721182 -1.371814 37 1 0 -0.415314 -3.518361 -0.614472 38 1 0 -1.052803 1.212435 -1.364473 39 1 0 -2.850141 0.033510 -2.542591 40 1 0 -6.007877 -1.435809 0.984259 41 1 0 -5.258278 -0.344639 -3.109981 42 1 0 -3.504669 2.338152 2.282323 43 1 0 3.104592 -1.445416 3.197567 44 1 0 -2.617167 4.566069 -1.130061 45 1 0 5.127254 -0.977149 2.280966 46 1 0 3.098133 -0.075133 -1.402089 47 1 0 7.255172 -0.238654 1.301733 48 1 0 5.246830 0.666028 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324006 0.000000 5 N 5.155357 3.642765 6.245114 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802186 7 N 6.021775 4.783941 6.616476 2.806757 1.362279 8 N 7.242199 5.020505 6.470802 4.819633 2.199063 9 N 9.388163 12.862912 15.851588 9.567666 11.047221 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743289 2.972530 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700684 18 C 2.554217 6.269531 10.021437 4.438880 5.672147 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040744 3.852522 6.157229 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194646 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645589 11.182515 5.224101 6.603762 25 C 7.163259 5.423261 6.704750 4.054563 2.099989 26 C 4.729097 8.739258 12.489299 6.597842 7.739339 27 C 4.998041 8.070466 11.126624 4.928786 6.659640 28 C 6.106560 10.013479 13.596019 7.515098 8.744675 29 C 6.318788 9.433643 12.350862 6.095786 7.801750 30 C 6.798241 10.333817 13.540945 7.306321 8.779783 31 C 8.226542 11.725275 14.803641 8.529974 10.010764 32 H 2.780859 2.353676 6.086636 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606864 2.077617 34 H 3.478417 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981467 6.980443 2.540937 5.224346 36 H 4.792159 3.946026 5.489966 3.113944 5.218880 37 H 3.806423 4.633744 7.103605 3.859608 5.974480 38 H 5.276016 4.629981 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955272 2.578507 2.616222 5.859021 5.251833 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943785 3.474261 6.167610 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242426 6.757205 44 H 8.098455 6.428129 7.214909 4.653271 3.141503 45 H 4.459626 8.715995 12.724781 7.100425 7.999749 46 H 4.926663 7.452097 10.206554 3.994593 5.999524 47 H 6.805867 10.871032 14.588055 8.555685 9.653785 48 H 7.141062 9.908679 12.471238 6.240741 8.094088 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642115 12.615619 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739071 12.953578 2.585483 17 C 5.533396 3.768997 4.793830 12.268259 2.560017 18 C 1.384441 6.012515 7.770599 6.883894 4.468700 19 C 6.874406 5.290696 5.302368 14.259846 3.879736 20 C 6.870975 4.801307 5.348182 13.630008 3.857804 21 C 6.051684 2.209456 1.326262 12.223753 3.629637 22 C 2.320325 6.532471 7.996597 7.796693 4.857185 23 C 7.427015 5.450258 5.564815 14.544831 4.347098 24 C 2.462241 6.700526 8.589656 5.409710 5.570158 25 C 6.402056 1.327313 1.358541 11.662781 4.163408 26 C 3.756075 7.885393 9.661438 4.843463 6.865995 27 C 2.839149 6.478318 8.550122 4.846445 5.619280 28 C 4.892882 8.727900 10.568926 3.518430 7.961462 29 C 4.227275 7.475754 9.559856 3.520947 6.910810 30 C 5.089623 8.551519 10.529233 2.596307 7.988908 31 C 6.487795 9.674368 11.654767 1.164033 9.306508 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096045 2.198731 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049371 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791743 1.953776 4.091988 9.705724 1.947463 39 H 5.313819 3.614355 5.023482 11.576239 2.721008 40 H 7.600916 6.122091 5.853168 15.093023 4.741138 41 H 7.618098 5.378659 5.937734 14.050919 4.728058 42 H 6.403146 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399813 8.747857 7.766865 5.879751 44 H 7.109314 2.106054 2.153127 11.815280 5.000955 45 H 4.119027 8.312153 9.931768 5.643786 7.164707 46 H 2.457039 5.730374 7.888670 5.664870 4.831843 47 H 5.859345 9.680027 11.443545 3.498818 8.942900 48 H 4.855042 7.596744 9.742326 3.503369 7.229686 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117804 1.398045 3.853121 4.508255 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554951 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194850 6.717976 8.379654 6.637368 4.749028 27 C 5.235703 5.800039 7.084967 5.411810 4.131518 28 C 7.387082 7.837564 9.481633 7.716441 5.997690 29 C 6.600337 7.063826 8.354734 6.686953 5.520033 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946678 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979686 40 H 5.166474 5.106206 3.433351 5.650707 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384084 6.907990 8.652047 6.940962 4.881737 46 H 4.579954 5.191920 6.236096 4.654922 3.720348 47 H 8.327713 8.744628 10.467189 8.689950 6.895535 48 H 7.060017 7.484256 8.597883 7.016989 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352056 6.840912 4.573875 5.043307 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272374 5.641807 5.158814 26 C 9.162225 9.209601 2.517896 10.531438 10.576826 27 C 8.138292 7.622349 2.489575 9.448132 8.999692 28 C 10.356832 10.203583 3.790191 11.719908 11.585261 29 C 9.459651 8.791317 3.771810 10.753237 10.159591 30 C 10.498890 10.024470 4.287608 11.829375 11.404248 31 C 11.845391 11.243217 5.719867 13.162128 12.614282 32 H 2.750437 3.860000 4.323019 3.979188 4.826949 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026200 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567155 4.653689 4.315411 5.530939 5.601407 38 H 4.050255 2.937785 4.959916 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830876 7.113645 4.420541 5.399416 43 H 7.614368 8.389060 2.218597 8.953258 9.637652 44 H 5.848151 4.977509 7.979139 6.432625 5.630220 45 H 9.289903 9.603798 2.749820 10.659575 10.943632 46 H 7.373684 6.661016 2.676362 8.640307 8.028277 47 H 11.289509 11.234502 4.665268 12.660542 12.614379 48 H 9.794305 8.868635 4.638838 11.034998 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706256 7.934610 0.000000 26 C 8.868929 3.039610 11.152166 1.406588 9.066601 27 C 7.936405 3.785970 9.804170 1.406209 7.702160 28 C 9.889256 4.425659 12.257750 2.431607 9.869680 29 C 9.059448 4.970882 11.040478 2.431449 8.628013 30 C 9.982940 5.237013 12.215371 2.813405 9.676540 31 C 11.200036 6.645679 13.488120 4.245679 10.739939 32 H 4.987357 4.229478 4.849481 5.704779 6.083196 33 H 3.211531 3.872677 6.152169 4.639153 3.882418 34 H 2.657685 4.647861 5.123996 6.047186 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572525 36 H 6.206068 5.795437 4.357345 6.425139 6.646285 37 H 7.052039 4.632482 5.965933 5.385465 7.644048 38 H 3.708979 5.719581 5.165676 5.633063 3.180315 39 H 4.731570 7.338950 3.378339 7.478494 4.354885 40 H 5.081563 8.537162 2.164755 10.008283 6.384890 41 H 5.827953 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995116 5.199194 8.199054 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538012 44 H 3.141000 8.543576 6.308619 8.499103 1.081058 45 H 9.047008 2.742928 11.397146 2.166785 9.472313 46 H 7.318667 4.048891 8.898926 2.148982 6.977325 47 H 10.750885 5.085911 13.248465 3.414307 10.791229 48 H 9.363662 5.911744 11.191075 3.414182 8.700711 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737470 4.919896 6.828982 6.155783 7.016890 34 H 7.088882 6.485701 8.300290 7.790050 8.618189 35 H 6.265264 4.727615 7.209803 5.916501 7.067706 36 H 7.719045 6.400123 8.782345 7.643952 8.757384 37 H 6.542012 5.591784 7.647020 6.848320 7.788462 38 H 6.968480 5.261078 7.813474 6.331170 7.543006 39 H 8.871368 7.075459 9.757757 8.151954 9.444714 40 H 11.180755 10.266053 12.418310 11.598637 12.618269 41 H 11.281333 9.550887 12.218189 10.634128 11.930882 42 H 9.191310 8.490141 10.293122 9.670323 10.518880 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628226 8.115827 10.317754 8.917032 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903082 1.774250 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317732 4.553259 4.597394 3.562719 40 H 13.977862 4.505863 6.160836 4.659637 6.480031 41 H 13.078831 5.804859 6.626886 6.134029 5.586655 42 H 11.782948 4.949544 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438741 5.937392 44 H 10.961296 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949258 7.117140 6.727733 46 H 4.607560 5.584863 4.428578 5.976713 3.873377 47 H 2.679847 8.980371 7.719599 9.141915 8.228040 48 H 2.681615 8.062942 6.639331 8.306952 6.133122 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451173 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538085 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386983 4.711030 43 H 6.827229 5.587350 6.720143 8.402112 9.377415 44 H 7.336353 8.394760 3.707971 4.753274 7.210396 45 H 8.027502 6.749917 7.501774 9.376938 11.219757 46 H 5.571655 4.982015 4.346207 6.057599 9.511336 47 H 9.767178 8.559478 8.845154 10.815278 13.320751 48 H 7.890383 7.263322 6.407459 8.122897 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916976 4.170808 9.359747 0.000000 45 H 11.718432 9.246692 2.269492 10.116246 0.000000 46 H 8.533412 7.936991 4.799434 7.367456 4.300682 47 H 13.268793 11.107459 4.719934 11.245535 2.456075 48 H 10.577491 10.065069 6.354229 8.869309 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063215735 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 106. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1629 969. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000297 -0.000001117 -0.000000827 2 9 0.000000171 -0.000001118 -0.000000237 3 9 0.000000041 0.000000001 -0.000000098 4 8 -0.000000112 0.000000453 0.000000169 5 7 -0.000000292 -0.000000321 0.000001125 6 7 -0.000000042 -0.000000025 -0.000000486 7 7 -0.000000198 0.000000029 0.000001244 8 7 -0.000000334 -0.000000702 0.000002059 9 7 -0.000000267 0.000001480 0.000000109 10 6 0.000000029 -0.000000114 0.000000093 11 6 0.000000151 -0.000000194 -0.000000614 12 6 -0.000000004 -0.000000601 0.000000456 13 6 0.000000072 -0.000000043 -0.000000063 14 6 0.000000189 0.000000342 -0.000001084 15 6 0.000000269 -0.000000290 -0.000000681 16 6 0.000000019 -0.000000598 -0.000000099 17 6 -0.000000125 0.000000493 0.000000049 18 6 0.000000035 -0.000000260 -0.000000551 19 6 0.000000057 -0.000000565 -0.000000247 20 6 -0.000000139 0.000000489 0.000000106 21 6 -0.000000215 -0.000000938 0.000001457 22 6 0.000000243 -0.000000880 -0.000000603 23 6 0.000000109 -0.000000005 -0.000000057 24 6 0.000000152 0.000000117 -0.000000341 25 6 -0.000000291 -0.000000164 0.000001900 26 6 0.000000228 -0.000000088 -0.000000492 27 6 -0.000000062 0.000000749 -0.000000318 28 6 -0.000000027 0.000000256 -0.000000426 29 6 0.000000033 0.000001087 -0.000000055 30 6 -0.000000039 0.000000848 -0.000000150 31 6 -0.000000132 0.000001219 -0.000000046 32 1 0.000000246 -0.000000606 -0.000000786 33 1 -0.000000036 -0.000000546 0.000000523 34 1 0.000000036 -0.000001033 0.000000332 35 1 0.000000090 0.000000758 -0.000000913 36 1 0.000000157 0.000000454 -0.000001100 37 1 0.000000265 0.000000242 -0.000001527 38 1 -0.000000185 0.000000588 0.000000628 39 1 -0.000000113 0.000000902 0.000000194 40 1 0.000000193 -0.000000981 -0.000000304 41 1 -0.000000127 0.000000933 0.000000168 42 1 -0.000000096 -0.000001311 0.000001249 43 1 0.000000295 -0.000001171 -0.000000771 44 1 -0.000000474 0.000000292 0.000002223 45 1 0.000000185 -0.000000563 -0.000000666 46 1 -0.000000104 0.000000897 -0.000000165 47 1 0.000000060 0.000000062 -0.000000437 48 1 -0.000000205 0.000001543 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000031 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.50D-11 DEPred=-4.75D-12 R=-7.37D+00 Trust test=-7.37D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.62100169D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 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D102 0.01122 -0.00000 0.00000 -0.00000 -0.00000 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 -0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.265118D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798325 2.573593 2 9 0 -3.572328 -1.095911 1.759669 3 9 0 -7.055161 -1.116405 -1.391832 4 8 0 -0.881664 0.251767 -1.296564 5 7 0 -2.100864 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783324 2.763935 -0.428286 8 7 0 -3.431125 3.812776 0.715482 9 7 0 8.647342 1.037874 -1.643444 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253541 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554459 -0.941471 15 6 0 0.474558 -1.415535 0.869726 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001099 1.070192 19 6 0 -5.327562 -1.112582 0.206103 20 6 0 -4.888648 -0.493079 -2.102011 21 6 0 -3.084929 2.704284 1.356080 22 6 0 2.416299 -1.385631 2.367686 23 6 0 -5.756779 -0.905724 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611855 3.799154 -0.368144 26 6 0 5.139249 -0.613998 1.258922 27 6 0 4.010812 -0.107300 -0.819316 28 6 0 6.345899 -0.201149 0.711876 29 6 0 5.213350 0.307420 -1.376611 30 6 0 6.392705 0.264630 -0.614117 31 6 0 7.636226 0.691122 -1.182598 32 1 0 -1.540982 -2.026099 1.019277 33 1 0 -0.359507 1.019334 1.139403 34 1 0 -1.841210 0.425655 1.925554 35 1 0 -0.158878 -2.148439 -1.712443 36 1 0 -1.805014 -2.721178 -1.371822 37 1 0 -0.415315 -3.518360 -0.614482 38 1 0 -1.052802 1.212439 -1.364469 39 1 0 -2.850141 0.033519 -2.542590 40 1 0 -6.007877 -1.435810 0.984256 41 1 0 -5.258278 -0.344627 -3.109980 42 1 0 -3.504669 2.338145 2.282331 43 1 0 3.104593 -1.445430 3.197563 44 1 0 -2.617168 4.566072 -1.130046 45 1 0 5.127243 -0.977083 2.280988 46 1 0 3.098145 -0.075192 -1.402112 47 1 0 7.255160 -0.238592 1.301754 48 1 0 5.246843 0.665965 -2.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457584 0.000000 3 F 8.784494 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155359 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149219 4.802186 7 N 6.021777 4.783941 6.616474 2.806757 1.362279 8 N 7.242201 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862914 15.851588 9.567667 11.047225 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743290 2.972531 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922588 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051564 4.330733 16 C 5.261369 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672147 19 C 6.561748 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154451 4.703514 21 C 6.040746 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194647 5.923443 23 C 7.528236 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645590 11.182516 5.224101 6.603762 25 C 7.163260 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739254 12.489297 6.597837 7.739321 27 C 4.998042 8.070473 11.126627 4.928795 6.659662 28 C 6.106560 10.013476 13.596017 7.515093 8.744660 29 C 6.318789 9.433649 12.350866 6.095794 7.801770 30 C 6.798241 10.333819 13.540946 7.306323 8.779786 31 C 8.226543 11.725277 14.803641 8.529975 10.010768 32 H 2.780858 2.353677 6.086638 3.314587 4.138790 33 H 3.351902 3.896308 7.469961 2.606865 2.077617 34 H 3.478419 2.310726 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946026 5.489967 3.113943 5.218879 37 H 3.806422 4.633744 7.103606 3.859607 5.974480 38 H 5.276016 4.629982 6.438368 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955273 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943787 3.474261 6.167607 4.903225 2.136897 43 H 2.457794 6.838931 11.153089 6.242427 6.757208 44 H 8.098456 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715987 12.724778 7.100416 7.999716 46 H 4.926664 7.452109 10.206559 3.994611 5.999565 47 H 6.805867 10.871025 14.588052 8.555677 9.653760 48 H 7.141063 9.908689 12.471242 6.240754 8.094122 6 7 8 9 10 6 N 0.000000 7 N 5.092510 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642119 12.615625 0.000000 10 C 3.241514 3.009683 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460142 11.857893 1.542538 14 C 3.050990 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538377 4.359458 4.739070 12.953579 2.585484 17 C 5.533396 3.768996 4.793828 12.268260 2.560017 18 C 1.384441 6.012514 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259847 3.879737 20 C 6.870975 4.801305 5.348179 13.630009 3.857804 21 C 6.051684 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532472 7.996598 7.796694 4.857185 23 C 7.427015 5.450257 5.564812 14.544832 4.347098 24 C 2.462242 6.700525 8.589656 5.409710 5.570159 25 C 6.402055 1.327313 1.358541 11.662786 4.163408 26 C 3.756077 7.885373 9.661416 4.843463 6.865990 27 C 2.839148 6.478341 8.550148 4.846445 5.619287 28 C 4.892883 8.727883 10.568907 3.518430 7.961457 29 C 4.227274 7.475776 9.559881 3.520947 6.910817 30 C 5.089623 8.551521 10.529236 2.596307 7.988909 31 C 6.487795 9.674371 11.654771 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426978 2.165717 34 H 4.051308 3.318353 3.932517 11.096048 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049370 11.111076 2.785710 37 H 3.283499 6.432211 8.038001 10.195577 3.518495 38 H 3.791743 1.953776 4.091988 9.705725 1.947464 39 H 5.313819 3.614354 5.023481 11.576239 2.721008 40 H 7.600917 6.122090 5.853166 15.093024 4.741138 41 H 7.618099 5.378657 5.937731 14.050919 4.728058 42 H 6.403146 3.239101 2.152896 12.836425 4.033930 43 H 3.363211 7.399815 8.747860 7.766867 5.879752 44 H 7.109314 2.106054 2.153127 11.815285 5.000955 45 H 4.119030 8.312118 9.931727 5.643786 7.164697 46 H 2.457036 5.730420 7.888717 5.664870 4.831858 47 H 5.859346 9.680000 11.443513 3.498818 8.942892 48 H 4.855040 7.596781 9.742368 3.503369 7.229697 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569065 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194852 6.717962 8.379650 6.637378 4.749029 27 C 5.235702 5.800056 7.084973 5.411800 4.131518 28 C 7.387083 7.837553 9.481629 7.716449 5.997691 29 C 6.600336 7.063841 8.354739 6.686944 5.520033 30 C 7.569652 7.996584 9.478826 7.745895 6.328445 31 C 8.946677 9.316513 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131156 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907965 8.652040 6.940980 4.881739 46 H 4.579951 5.191951 6.236108 4.654900 3.720346 47 H 8.327715 8.744610 10.467183 8.689962 6.895536 48 H 7.060014 7.484280 8.597892 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352054 6.840911 4.573873 5.043305 22 C 6.693527 7.347580 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299761 9.217417 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162222 9.209598 2.517896 10.531435 10.576824 27 C 8.138297 7.622353 2.489576 9.448137 8.999695 28 C 10.356829 10.203580 3.790191 11.719906 11.585259 29 C 9.459657 8.791322 3.771811 10.753242 10.159595 30 C 10.498891 10.024470 4.287609 11.829376 11.404248 31 C 11.845392 11.243217 5.719867 13.162129 12.614283 32 H 2.750439 3.860001 4.323019 3.979189 4.826951 33 H 4.150025 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830874 7.113644 4.420540 5.399414 43 H 7.614369 8.389061 2.218597 8.953259 9.637653 44 H 5.848150 4.977507 7.979138 6.432624 5.630217 45 H 9.289896 9.603793 2.749820 10.659570 10.943628 46 H 7.373694 6.661024 2.676362 8.640316 8.028284 47 H 11.289504 11.234497 4.665269 12.660537 12.614375 48 H 9.794313 8.868642 4.638838 11.035005 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118682 8.891064 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706254 7.934609 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066579 27 C 7.936429 3.785972 9.804174 1.406209 7.702185 28 C 9.889240 4.425659 12.257748 2.431607 9.869661 29 C 9.059470 4.970883 11.040481 2.431450 8.628038 30 C 9.982943 5.237014 12.215372 2.813406 9.676542 31 C 11.200040 6.645680 13.488121 4.245679 10.739943 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639153 3.882418 34 H 2.657685 4.647861 5.123995 6.047186 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632483 5.965933 5.385467 7.644048 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478494 4.354883 40 H 5.081561 8.537163 2.164755 10.008284 6.384889 41 H 5.827950 9.486183 2.145993 9.897101 5.629578 42 H 1.080824 6.995116 5.199192 8.199054 3.155421 43 H 7.676025 1.079824 9.863068 2.953294 8.538015 44 H 3.141000 8.543576 6.308617 8.499102 1.081058 45 H 9.046971 2.742926 11.397142 2.166785 9.472274 46 H 7.318710 4.048893 8.898933 2.148982 6.977374 47 H 10.750857 5.085911 13.248462 3.414307 10.791197 48 H 9.363699 5.911745 11.191081 3.414182 8.700754 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737453 4.919916 6.828969 6.155801 7.016892 34 H 7.088870 6.485716 8.300280 7.790064 8.618191 35 H 6.265275 4.727604 7.209811 5.916491 7.067706 36 H 7.719055 6.400114 8.782353 7.643943 8.757384 37 H 6.542028 5.591769 7.647033 6.848306 7.788462 38 H 6.968468 5.261092 7.813464 6.331182 7.543007 39 H 8.871365 7.075463 9.757754 8.151957 9.444714 40 H 11.180753 10.266058 12.418308 11.598642 12.618270 41 H 11.281332 9.550890 12.218187 10.634131 11.930882 42 H 9.191291 8.490163 10.293106 9.670345 10.518883 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628203 8.115854 10.317734 8.917058 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977619 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706553 4.050764 2.605249 3.473452 3.495094 39 H 10.594617 4.317733 4.553258 4.597393 3.562720 40 H 13.977863 4.505865 6.160836 4.659637 6.480032 41 H 13.078831 5.804860 6.626886 6.134028 5.586657 42 H 11.782953 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438743 5.937392 44 H 10.961300 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867137 5.949228 7.117116 6.727751 46 H 4.607560 5.584860 4.428616 5.976741 3.873352 47 H 2.679847 8.980373 7.719578 9.141898 8.228053 48 H 2.681615 8.062939 6.639359 8.306974 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451173 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536300 5.386981 4.711028 43 H 6.827229 5.587349 6.720144 8.402113 9.377416 44 H 7.336352 8.394761 3.707971 4.753272 7.210394 45 H 8.027520 6.749946 7.501754 9.376933 11.219752 46 H 5.571636 4.981983 4.346236 6.057607 9.511344 47 H 9.767190 8.559499 8.845138 10.815273 13.320747 48 H 7.890368 7.263299 6.407480 8.122903 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916973 4.170808 9.359749 0.000000 45 H 11.718429 9.246656 2.269487 10.116206 0.000000 46 H 8.533418 7.937031 4.799437 7.367507 4.300682 47 H 13.268790 11.107432 4.719932 11.245502 2.456074 48 H 10.577495 10.065104 6.354233 8.869355 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061813406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3279 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000001069 -0.000000794 2 9 0.000000184 -0.000001112 -0.000000312 3 9 -0.000000025 -0.000000014 -0.000000109 4 8 -0.000000078 0.000000554 0.000000238 5 7 -0.000000063 -0.000000637 0.000001048 6 7 0.000000207 0.000000059 -0.000000539 7 7 -0.000000346 0.000000021 0.000001518 8 7 -0.000000317 -0.000000582 0.000001879 9 7 -0.000000047 0.000001562 0.000000004 10 6 -0.000000058 -0.000000040 -0.000000035 11 6 0.000000141 -0.000000208 -0.000000658 12 6 -0.000000065 -0.000000561 0.000000496 13 6 -0.000000065 -0.000000074 0.000000021 14 6 0.000000157 0.000000363 -0.000001060 15 6 0.000000057 -0.000000415 -0.000000555 16 6 0.000000201 -0.000000542 -0.000000216 17 6 -0.000000004 0.000000471 0.000000179 18 6 0.000000232 -0.000000239 -0.000000518 19 6 0.000000147 -0.000000582 -0.000000114 20 6 0.000000004 0.000000535 0.000000024 21 6 -0.000000128 -0.000000871 0.000001390 22 6 0.000000229 -0.000000845 -0.000000784 23 6 -0.000000057 -0.000000033 -0.000000086 24 6 0.000000025 0.000000133 -0.000000494 25 6 -0.000000401 0.000000005 0.000001851 26 6 0.000000028 -0.000000134 -0.000000499 27 6 0.000000010 0.000000720 -0.000000138 28 6 0.000000119 0.000000273 -0.000000449 29 6 -0.000000107 0.000001084 -0.000000043 30 6 -0.000000003 0.000000880 -0.000000235 31 6 -0.000000417 0.000001110 0.000000109 32 1 0.000000211 -0.000000598 -0.000000802 33 1 -0.000000039 -0.000000553 0.000000523 34 1 0.000000073 -0.000001040 0.000000323 35 1 0.000000098 0.000000751 -0.000000920 36 1 0.000000180 0.000000459 -0.000001086 37 1 0.000000283 0.000000237 -0.000001525 38 1 -0.000000187 0.000000460 0.000000658 39 1 -0.000000177 0.000000879 0.000000213 40 1 0.000000146 -0.000000988 -0.000000294 41 1 -0.000000149 0.000000932 0.000000142 42 1 -0.000000100 -0.000001372 0.000001292 43 1 0.000000270 -0.000001166 -0.000000776 44 1 -0.000000478 0.000000269 0.000002248 45 1 0.000000202 -0.000000597 -0.000000664 46 1 -0.000000054 0.000000924 -0.000000130 47 1 0.000000074 0.000000038 -0.000000437 48 1 -0.000000197 0.000001554 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000036 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.41D-11 DEPred=-4.27D-12 R= 8.00D+00 Trust test= 8.00D+00 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.69947087D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.107215D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798309 2.573603 2 9 0 -3.572328 -1.095901 1.759673 3 9 0 -7.055159 -1.116418 -1.391830 4 8 0 -0.881663 0.251762 -1.296565 5 7 0 -2.100864 2.061817 0.695090 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783325 2.763933 -0.428300 8 7 0 -3.431126 3.812779 0.715463 9 7 0 8.647340 1.037880 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586821 0.253548 12 6 0 -1.421191 0.808187 0.996136 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814544 -2.554463 -0.941460 15 6 0 0.474557 -1.415530 0.869733 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549151 -0.280419 -1.777048 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327561 -1.112583 0.206106 20 6 0 -4.888646 -0.493093 -2.102011 21 6 0 -3.084930 2.704291 1.356067 22 6 0 2.416299 -1.385618 2.367692 23 6 0 -5.756777 -0.905734 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611856 3.799152 -0.368163 26 6 0 5.139260 -0.614056 1.258903 27 6 0 4.010801 -0.107244 -0.819295 28 6 0 6.345909 -0.201206 0.711857 29 6 0 5.213338 0.307479 -1.376590 30 6 0 6.392704 0.264632 -0.614115 31 6 0 7.636225 0.691126 -1.182595 32 1 0 -1.540983 -2.026093 1.019285 33 1 0 -0.359507 1.019340 1.139397 34 1 0 -1.841209 0.425664 1.925552 35 1 0 -0.158877 -2.148446 -1.712433 36 1 0 -1.805013 -2.721185 -1.371809 37 1 0 -0.415313 -3.518362 -0.614465 38 1 0 -1.052803 1.212433 -1.364476 39 1 0 -2.850140 0.033504 -2.542592 40 1 0 -6.007877 -1.435808 0.984261 41 1 0 -5.258276 -0.344647 -3.109982 42 1 0 -3.504669 2.338155 2.282319 43 1 0 3.104592 -1.445407 3.197571 44 1 0 -2.617169 4.566067 -1.130070 45 1 0 5.127262 -0.977193 2.280951 46 1 0 3.098125 -0.075093 -1.402075 47 1 0 7.255179 -0.238695 1.301719 48 1 0 5.246823 0.666068 -2.399636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457582 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674962 4.289110 6.324006 0.000000 5 N 5.155356 3.642764 6.245114 2.954563 0.000000 6 N 2.575861 5.338005 8.756418 3.149219 4.802187 7 N 6.021775 4.783940 6.616476 2.806757 1.362279 8 N 7.242198 5.020504 6.470803 4.819633 2.199063 9 N 9.388162 12.862912 15.851587 9.567665 11.047220 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743288 2.972529 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922589 4.126607 6.419975 2.829400 5.063887 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269532 10.021436 4.438879 5.672148 19 C 6.561747 2.344075 2.353298 4.887276 4.552746 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040743 3.852521 6.157229 4.231517 1.348350 22 C 1.725421 6.026382 10.193871 5.194646 5.923442 23 C 7.528235 3.603187 1.347453 5.014515 5.039115 24 C 4.000362 7.645590 11.182515 5.224100 6.603764 25 C 7.163258 5.423260 6.704750 4.054563 2.099989 26 C 4.729097 8.739262 12.489300 6.597846 7.739353 27 C 4.998041 8.070462 11.126621 4.928780 6.659627 28 C 6.106560 10.013482 13.596020 7.515101 8.744686 29 C 6.318788 9.433639 12.350860 6.095781 7.801738 30 C 6.798240 10.333817 13.540944 7.306321 8.779783 31 C 8.226541 11.725274 14.803640 8.529973 10.010764 32 H 2.780860 2.353676 6.086635 3.314587 4.138790 33 H 3.351900 3.896307 7.469962 2.606863 2.077617 34 H 3.478416 2.310725 6.369326 3.366453 2.063602 35 H 4.396069 4.981467 6.980442 2.540937 5.224346 36 H 4.792159 3.946027 5.489965 3.113944 5.218880 37 H 3.806424 4.633744 7.103604 3.859608 5.974480 38 H 5.276016 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893334 40 H 6.955272 2.578507 2.616222 5.859021 5.251833 41 H 8.399980 5.207719 2.603165 4.774822 5.498990 42 H 5.943783 3.474260 6.167611 4.903225 2.136897 43 H 2.457794 6.838930 11.153088 6.242424 6.757204 44 H 8.098454 6.428128 7.214909 4.653271 3.141504 45 H 4.459626 8.716002 12.724783 7.100432 7.999772 46 H 4.926662 7.452090 10.206550 3.994582 5.999498 47 H 6.805867 10.871037 14.588057 8.555690 9.653803 48 H 7.141061 9.908673 12.471235 6.240733 8.094068 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263519 0.000000 9 N 7.633631 10.642114 12.615619 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460143 11.857891 1.542538 14 C 3.050988 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533395 3.768998 4.793830 12.268258 2.560017 18 C 1.384441 6.012516 7.770600 6.883893 4.468701 19 C 6.874406 5.290696 5.302368 14.259845 3.879736 20 C 6.870974 4.801307 5.348183 13.630007 3.857804 21 C 6.051685 2.209456 1.326262 12.223753 3.629637 22 C 2.320325 6.532471 7.996597 7.796692 4.857185 23 C 7.427014 5.450258 5.564816 14.544830 4.347098 24 C 2.462242 6.700527 8.589658 5.409709 5.570159 25 C 6.402057 1.327313 1.358541 11.662781 4.163408 26 C 3.756075 7.885407 9.661455 4.843462 6.865999 27 C 2.839150 6.478304 8.550107 4.846444 5.619275 28 C 4.892881 8.727912 10.568941 3.518430 7.961465 29 C 4.227275 7.475742 9.559842 3.520946 6.910806 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487794 9.674368 11.654767 1.164033 9.306507 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096044 2.198731 35 H 2.827600 5.330975 7.220699 9.365196 2.846585 36 H 4.087760 5.565716 7.049371 11.111077 2.785710 37 H 3.283496 6.432211 8.038001 10.195578 3.518495 38 H 3.791744 1.953776 4.091988 9.705724 1.947463 39 H 5.313819 3.614356 5.023484 11.576238 2.721008 40 H 7.600916 6.122091 5.853167 15.093022 4.741138 41 H 7.618098 5.378660 5.937735 14.050918 4.728058 42 H 6.403147 3.239100 2.152896 12.836419 4.033929 43 H 3.363211 7.399811 8.747856 7.766863 5.879750 44 H 7.109316 2.106054 2.153128 11.815279 5.000955 45 H 4.119025 8.312176 9.931797 5.643786 7.164714 46 H 2.457041 5.730346 7.888640 5.664870 4.831833 47 H 5.859344 9.680046 11.443568 3.498817 8.942905 48 H 4.855043 7.596721 9.742300 3.503369 7.229679 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587689 3.661124 1.400493 3.653431 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847799 20 C 4.763357 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111419 2.804633 5.212385 6.554950 24 C 4.958615 5.569066 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194849 6.717986 8.379657 6.637361 4.749028 27 C 5.235704 5.800029 7.084964 5.411817 4.131519 28 C 7.387081 7.837572 9.481635 7.716435 5.997690 29 C 6.600338 7.063818 8.354731 6.686959 5.520034 30 C 7.569652 7.996582 9.478824 7.745895 6.328445 31 C 8.946677 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894179 2.133264 3.661263 4.979686 40 H 5.166473 5.106206 3.433351 5.650707 6.483477 41 H 5.647083 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962616 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806997 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384081 6.908008 8.652052 6.940949 4.881735 46 H 4.579956 5.191900 6.236089 4.654936 3.720349 47 H 8.327712 8.744641 10.467193 8.689941 6.895534 48 H 7.060018 7.484242 8.597878 7.016999 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352057 6.840913 4.573875 5.043308 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956725 4.416603 7.272376 5.641807 5.158815 26 C 9.162228 9.209603 2.517896 10.531440 10.576827 27 C 8.138288 7.622346 2.489575 9.448130 8.999689 28 C 10.356835 10.203585 3.790191 11.719910 11.585262 29 C 9.459649 8.791315 3.771810 10.753235 10.159589 30 C 10.498890 10.024469 4.287608 11.829374 11.404247 31 C 11.845390 11.243216 5.719866 13.162127 12.614281 32 H 2.750437 3.860000 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901653 4.138219 4.797318 4.180591 5.133444 35 H 4.585685 3.871389 4.122718 5.609732 5.026199 36 H 3.396505 3.027139 5.370721 4.181597 3.873807 37 H 4.567155 4.653688 4.315410 5.530939 5.601406 38 H 4.050254 2.937784 4.959917 5.113314 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830877 7.113646 4.420542 5.399417 43 H 7.614368 8.389060 2.218597 8.953258 9.637651 44 H 5.848150 4.977509 7.979141 6.432624 5.630220 45 H 9.289908 9.603801 2.749819 10.659579 10.943634 46 H 7.373677 6.661009 2.676362 8.640302 8.028272 47 H 11.289514 11.234505 4.665268 12.660545 12.614381 48 H 9.794300 8.868630 4.638837 11.034993 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118686 8.891064 0.000000 24 C 7.808633 2.546141 9.845983 0.000000 25 C 2.096542 7.723282 5.706257 7.934611 0.000000 26 C 8.868943 3.039611 11.152168 1.406588 9.066617 27 C 7.936392 3.785969 9.804167 1.406209 7.702145 28 C 9.889269 4.425659 12.257751 2.431607 9.869695 29 C 9.059436 4.970881 11.040475 2.431449 8.628000 30 C 9.982940 5.237012 12.215370 2.813405 9.676540 31 C 11.200035 6.645678 13.488119 4.245679 10.739939 32 H 4.987357 4.229479 4.849480 5.704779 6.083196 33 H 3.211531 3.872677 6.152169 4.639154 3.882419 34 H 2.657685 4.647861 5.123997 6.047186 4.151559 35 H 6.444108 4.884758 5.766843 4.929722 6.572525 36 H 6.206068 5.795437 4.357344 6.425138 6.646285 37 H 7.052039 4.632482 5.965932 5.385463 7.644048 38 H 3.708979 5.719582 5.165676 5.633064 3.180315 39 H 4.731571 7.338949 3.378339 7.478494 4.354885 40 H 5.081562 8.537162 2.164755 10.008283 6.384890 41 H 5.827954 9.486181 2.145993 9.897099 5.629581 42 H 1.080824 6.995115 5.199195 8.199055 3.155421 43 H 7.676021 1.079824 9.863067 2.953293 8.538011 44 H 3.141001 8.543576 6.308619 8.499105 1.081058 45 H 9.047034 2.742929 11.397149 2.166785 9.472340 46 H 7.318640 4.048890 8.898922 2.148982 6.977295 47 H 10.750906 5.085912 13.248468 3.414307 10.791251 48 H 9.363640 5.911742 11.191071 3.414182 8.700685 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417767 33 H 5.737482 4.919884 6.828992 6.155773 7.016890 34 H 7.088892 6.485692 8.300297 7.790042 8.618188 35 H 6.265257 4.727623 7.209797 5.916507 7.067706 36 H 7.719039 6.400129 8.782340 7.643957 8.757384 37 H 6.542001 5.591794 7.647011 6.848329 7.788462 38 H 6.968488 5.261070 7.813480 6.331162 7.543006 39 H 8.871370 7.075455 9.757758 8.151951 9.444713 40 H 11.180758 10.266051 12.418312 11.598635 12.618269 41 H 11.281334 9.550885 12.218189 10.634126 11.930881 42 H 9.191324 8.490128 10.293134 9.670311 10.518880 43 H 2.930776 4.329793 4.270005 5.333138 5.316470 44 H 9.628243 8.115812 10.317769 8.917017 9.997318 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977615 2.631078 1.779306 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865170 4.903081 1.774249 38 H 8.706552 4.050764 2.605250 3.473452 3.495094 39 H 10.594616 4.317731 4.553259 4.597395 3.562718 40 H 13.977861 4.505863 6.160836 4.659638 6.480031 41 H 13.078830 5.804858 6.626887 6.134030 5.586654 42 H 11.782948 4.949544 3.596886 2.559688 6.876188 43 H 6.654797 5.163670 4.723455 5.438740 5.937393 44 H 10.961296 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867131 5.949279 7.117156 6.727720 46 H 4.607560 5.584865 4.428554 5.976695 3.873394 47 H 2.679847 8.980369 7.719614 9.141927 8.228031 48 H 2.681615 8.062944 6.639314 8.306939 6.133134 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718241 2.451173 0.000000 40 H 4.986714 6.178165 6.089540 4.956700 0.000000 41 H 4.538083 6.305106 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386984 4.711030 43 H 6.827230 5.587351 6.720142 8.402111 9.377415 44 H 7.336353 8.394760 3.707971 4.753275 7.210395 45 H 8.027491 6.749897 7.501787 9.376941 11.219762 46 H 5.571668 4.982035 4.346187 6.057593 9.511331 47 H 9.767170 8.559464 8.845165 10.815280 13.320755 48 H 7.890393 7.263337 6.407445 8.122892 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916977 4.170808 9.359745 0.000000 45 H 11.718433 9.246717 2.269496 10.116274 0.000000 46 H 8.533408 7.936966 4.799432 7.367425 4.300682 47 H 13.268794 11.107479 4.719935 11.245559 2.456075 48 H 10.577487 10.065048 6.354227 8.869281 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064138803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1317 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001128 -0.000000848 2 9 0.000000167 -0.000001122 -0.000000211 3 9 0.000000071 0.000000007 -0.000000093 4 8 -0.000000112 0.000000445 0.000000142 5 7 -0.000000245 -0.000000366 0.000001146 6 7 -0.000000045 -0.000000038 -0.000000441 7 7 -0.000000200 0.000000051 0.000001200 8 7 -0.000000305 -0.000000671 0.000001993 9 7 -0.000000316 0.000001465 0.000000133 10 6 0.000000077 -0.000000110 0.000000109 11 6 0.000000159 -0.000000183 -0.000000590 12 6 0.000000022 -0.000000606 0.000000451 13 6 0.000000105 -0.000000039 -0.000000078 14 6 0.000000194 0.000000325 -0.000001091 15 6 0.000000282 -0.000000277 -0.000000692 16 6 -0.000000043 -0.000000621 -0.000000063 17 6 -0.000000161 0.000000503 -0.000000008 18 6 0.000000039 -0.000000239 -0.000000568 19 6 0.000000032 -0.000000559 -0.000000285 20 6 -0.000000179 0.000000476 0.000000129 21 6 -0.000000239 -0.000000899 0.000001416 22 6 0.000000244 -0.000000885 -0.000000616 23 6 0.000000126 -0.000000001 -0.000000051 24 6 0.000000100 0.000000103 -0.000000336 25 6 -0.000000340 -0.000000165 0.000001986 26 6 0.000000274 -0.000000081 -0.000000488 27 6 -0.000000089 0.000000755 -0.000000352 28 6 -0.000000040 0.000000230 -0.000000360 29 6 -0.000000034 0.000001080 -0.000000079 30 6 -0.000000073 0.000000827 -0.000000109 31 6 0.000000054 0.000001283 -0.000000139 32 1 0.000000251 -0.000000605 -0.000000782 33 1 -0.000000046 -0.000000542 0.000000520 34 1 0.000000021 -0.000001032 0.000000340 35 1 0.000000091 0.000000766 -0.000000917 36 1 0.000000146 0.000000450 -0.000001108 37 1 0.000000262 0.000000235 -0.000001527 38 1 -0.000000184 0.000000590 0.000000633 39 1 -0.000000092 0.000000907 0.000000196 40 1 0.000000204 -0.000000980 -0.000000303 41 1 -0.000000122 0.000000934 0.000000174 42 1 -0.000000112 -0.000001317 0.000001282 43 1 0.000000318 -0.000001176 -0.000000757 44 1 -0.000000471 0.000000269 0.000002242 45 1 0.000000179 -0.000000561 -0.000000639 46 1 -0.000000099 0.000000890 -0.000000165 47 1 0.000000060 0.000000069 -0.000000434 48 1 -0.000000203 0.000001544 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000039 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 2.59D-11 DEPred=-1.11D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.79246402D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.063742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798326 2.573594 2 9 0 -3.572329 -1.095910 1.759669 3 9 0 -7.055161 -1.116404 -1.391832 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100863 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763935 -0.428287 8 7 0 -3.431124 3.812776 0.715480 9 7 0 8.647341 1.037876 -1.643444 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814545 -2.554460 -0.941470 15 6 0 0.474558 -1.415536 0.869727 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001100 1.070193 19 6 0 -5.327562 -1.112581 0.206103 20 6 0 -4.888648 -0.493079 -2.102011 21 6 0 -3.084929 2.704284 1.356079 22 6 0 2.416300 -1.385632 2.367686 23 6 0 -5.756779 -0.905724 -1.099520 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368145 26 6 0 5.139249 -0.613999 1.258921 27 6 0 4.010811 -0.107298 -0.819315 28 6 0 6.345899 -0.201150 0.711875 29 6 0 5.213349 0.307423 -1.376611 30 6 0 6.392705 0.264631 -0.614117 31 6 0 7.636225 0.691123 -1.182598 32 1 0 -1.540982 -2.026099 1.019278 33 1 0 -0.359506 1.019334 1.139403 34 1 0 -1.841210 0.425655 1.925554 35 1 0 -0.158879 -2.148440 -1.712442 36 1 0 -1.805015 -2.721179 -1.371821 37 1 0 -0.415315 -3.518360 -0.614480 38 1 0 -1.052801 1.212438 -1.364469 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007878 -1.435809 0.984256 41 1 0 -5.258278 -0.344627 -3.109981 42 1 0 -3.504670 2.338145 2.282330 43 1 0 3.104594 -1.445431 3.197563 44 1 0 -2.617166 4.566072 -1.130048 45 1 0 5.127244 -0.977086 2.280986 46 1 0 3.098143 -0.075189 -1.402110 47 1 0 7.255161 -0.238594 1.301752 48 1 0 5.246841 0.665969 -2.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674964 4.289110 6.324005 0.000000 5 N 5.155360 3.642765 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149219 4.802185 7 N 6.021778 4.783942 6.616474 2.806757 1.362279 8 N 7.242202 5.020505 6.470798 4.819633 2.199063 9 N 9.388164 12.862914 15.851587 9.567666 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743291 2.972531 6.414676 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155893 7.867706 3.051564 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304472 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269533 10.021438 4.438879 5.672147 19 C 6.561749 2.344075 2.353298 4.887275 4.552745 20 C 7.443159 4.124157 2.363613 4.154450 4.703514 21 C 6.040747 3.852522 6.157225 4.231517 1.348350 22 C 1.725421 6.026383 10.193872 5.194647 5.923444 23 C 7.528237 3.603187 1.347453 5.014514 5.039112 24 C 4.000363 7.645591 11.182516 5.224100 6.603762 25 C 7.163261 5.423261 6.704747 4.054563 2.099989 26 C 4.729098 8.739255 12.489297 6.597836 7.739322 27 C 4.998042 8.070473 11.126626 4.928793 6.659660 28 C 6.106560 10.013477 13.596017 7.515093 8.744660 29 C 6.318789 9.433649 12.350865 6.095793 7.801767 30 C 6.798241 10.333820 13.540945 7.306322 8.779784 31 C 8.226543 11.725277 14.803641 8.529974 10.010766 32 H 2.780858 2.353678 6.086638 3.314587 4.138791 33 H 3.351903 3.896308 7.469961 2.606865 2.077617 34 H 3.478421 2.310726 6.369324 3.366454 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946026 5.489967 3.113943 5.218879 37 H 3.806421 4.633744 7.103606 3.859607 5.974480 38 H 5.276017 4.629982 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339896 3.893332 40 H 6.955275 2.578506 2.616222 5.859020 5.251832 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943789 3.474261 6.167606 4.903225 2.136897 43 H 2.457794 6.838933 11.153090 6.242427 6.757209 44 H 8.098457 6.428129 7.214906 4.653271 3.141503 45 H 4.459626 8.715989 12.724779 7.100416 7.999718 46 H 4.926664 7.452109 10.206558 3.994609 5.999562 47 H 6.805867 10.871026 14.588052 8.555677 9.653760 48 H 7.141063 9.908688 12.471241 6.240752 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642116 12.615622 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542539 14 C 3.050990 5.430213 7.080513 10.145193 2.570352 15 C 1.298427 4.924514 6.527893 8.895485 2.577039 16 C 5.538377 4.359459 4.739070 12.953579 2.585484 17 C 5.533396 3.768996 4.793827 12.268258 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874407 5.290695 5.302366 14.259846 3.879737 20 C 6.870975 4.801305 5.348179 13.630007 3.857804 21 C 6.051683 2.209457 1.326262 12.223757 3.629637 22 C 2.320325 6.532472 7.996599 7.796694 4.857186 23 C 7.427015 5.450257 5.564812 14.544831 4.347098 24 C 2.462242 6.700524 8.589655 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662783 4.163408 26 C 3.756077 7.885373 9.661416 4.843463 6.865990 27 C 2.839148 6.478338 8.550145 4.846444 5.619286 28 C 4.892883 8.727883 10.568907 3.518430 7.961457 29 C 4.227274 7.475773 9.559878 3.520946 6.910816 30 C 5.089623 8.551519 10.529234 2.596307 7.988908 31 C 6.487794 9.674369 11.654769 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426977 2.165717 34 H 4.051308 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049370 11.111076 2.785710 37 H 3.283500 6.432211 8.038001 10.195578 3.518495 38 H 3.791742 1.953776 4.091988 9.705723 1.947464 39 H 5.313819 3.614353 5.023480 11.576237 2.721008 40 H 7.600917 6.122091 5.853165 15.093024 4.741138 41 H 7.618099 5.378657 5.937730 14.050918 4.728058 42 H 6.403146 3.239101 2.152896 12.836424 4.033930 43 H 3.363211 7.399816 8.747862 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815281 5.000955 45 H 4.119030 8.312119 9.931729 5.643786 7.164697 46 H 2.457036 5.730416 7.888713 5.664870 4.831856 47 H 5.859346 9.680000 11.443513 3.498818 8.942892 48 H 4.855040 7.596777 9.742363 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379650 6.637378 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837553 9.481629 7.716449 5.997691 29 C 6.600336 7.063839 8.354738 6.686945 5.520033 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946677 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166475 5.106206 3.433351 5.650708 6.483479 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384087 6.907967 8.652040 6.940979 4.881739 46 H 4.579951 5.191949 6.236106 4.654902 3.720346 47 H 8.327715 8.744610 10.467183 8.689962 6.895536 48 H 7.060014 7.484278 8.597890 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867355 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352054 6.840911 4.573873 5.043304 22 C 6.693528 7.347581 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474392 9.299761 9.217416 25 C 4.956725 4.416601 7.272373 5.641806 5.158812 26 C 9.162222 9.209598 2.517896 10.531436 10.576824 27 C 8.138297 7.622352 2.489576 9.448137 8.999694 28 C 10.356830 10.203580 3.790191 11.719906 11.585258 29 C 9.459657 8.791321 3.771811 10.753241 10.159594 30 C 10.498891 10.024469 4.287609 11.829375 11.404247 31 C 11.845392 11.243216 5.719867 13.162128 12.614282 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150026 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180590 5.133442 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830874 7.113645 4.420539 5.399413 43 H 7.614370 8.389061 2.218597 8.953260 9.637653 44 H 5.848151 4.977507 7.979138 6.432624 5.630217 45 H 9.289897 9.603793 2.749820 10.659571 10.943629 46 H 7.373693 6.661023 2.676363 8.640315 8.028283 47 H 11.289504 11.234497 4.665269 12.660538 12.614374 48 H 9.794312 8.868640 4.638838 11.035004 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118682 8.891065 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706254 7.934608 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066579 27 C 7.936426 3.785972 9.804173 1.406209 7.702182 28 C 9.889240 4.425659 12.257748 2.431607 9.869661 29 C 9.059468 4.970883 11.040480 2.431449 8.628035 30 C 9.982942 5.237014 12.215371 2.813406 9.676540 31 C 11.200038 6.645679 13.488120 4.245679 10.739940 32 H 4.987357 4.229478 4.849483 5.704779 6.083196 33 H 3.211532 3.872678 6.152168 4.639153 3.882418 34 H 2.657685 4.647863 5.123995 6.047186 4.151559 35 H 6.444107 4.884758 5.766845 4.929724 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632482 5.965934 5.385467 7.644048 38 H 3.708980 5.719581 5.165676 5.633062 3.180315 39 H 4.731568 7.338950 3.378339 7.478493 4.354883 40 H 5.081561 8.537164 2.164755 10.008284 6.384889 41 H 5.827949 9.486183 2.145993 9.897100 5.629577 42 H 1.080824 6.995118 5.199191 8.199054 3.155421 43 H 7.676027 1.079824 9.863069 2.953294 8.538016 44 H 3.141000 8.543576 6.308617 8.499101 1.081058 45 H 9.046973 2.742926 11.397143 2.166785 9.472275 46 H 7.318707 4.048893 8.898932 2.148983 6.977369 47 H 10.750858 5.085911 13.248461 3.414307 10.791197 48 H 9.363695 5.911745 11.191079 3.414182 8.700749 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919914 6.828969 6.155799 7.016891 34 H 7.088871 6.485715 8.300280 7.790063 8.618190 35 H 6.265274 4.727605 7.209811 5.916492 7.067706 36 H 7.719055 6.400114 8.782353 7.643944 8.757384 37 H 6.542028 5.591771 7.647033 6.848308 7.788463 38 H 6.968468 5.261090 7.813463 6.331180 7.543005 39 H 8.871364 7.075461 9.757753 8.151956 9.444713 40 H 11.180754 10.266058 12.418308 11.598642 12.618270 41 H 11.281331 9.550889 12.218186 10.634129 11.930881 42 H 9.191292 8.490162 10.293107 9.670343 10.518882 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628203 8.115850 10.317733 8.917054 9.997317 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706551 4.050764 2.605249 3.473452 3.495094 39 H 10.594616 4.317733 4.553258 4.597393 3.562720 40 H 13.977863 4.505866 6.160836 4.659637 6.480032 41 H 13.078830 5.804861 6.626886 6.134028 5.586656 42 H 11.782952 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723460 5.438745 5.937391 44 H 10.961297 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949229 7.117117 6.727750 46 H 4.607560 5.584860 4.428613 5.976739 3.873353 47 H 2.679847 8.980373 7.719579 9.141899 8.228053 48 H 2.681615 8.062939 6.639356 8.306973 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812203 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711028 43 H 6.827229 5.587349 6.720144 8.402113 9.377418 44 H 7.336352 8.394761 3.707971 4.753272 7.210394 45 H 8.027519 6.749945 7.501754 9.376932 11.219754 46 H 5.571637 4.981986 4.346233 6.057606 9.511344 47 H 9.767190 8.559499 8.845138 10.815272 13.320748 48 H 7.890369 7.263301 6.407477 8.122901 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532545 7.670428 0.000000 44 H 5.916973 4.170808 9.359750 0.000000 45 H 11.718429 9.246658 2.269487 10.116207 0.000000 46 H 8.533416 7.937028 4.799437 7.367502 4.300682 47 H 13.268789 11.107433 4.719932 11.245501 2.456074 48 H 10.577493 10.065101 6.354233 8.869349 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061698193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2318 1079. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001075 -0.000000775 2 9 0.000000202 -0.000001114 -0.000000326 3 9 -0.000000009 -0.000000012 -0.000000105 4 8 -0.000000082 0.000000561 0.000000252 5 7 -0.000000050 -0.000000679 0.000001026 6 7 0.000000254 0.000000095 -0.000000555 7 7 -0.000000339 0.000000037 0.000001521 8 7 -0.000000282 -0.000000605 0.000001846 9 7 -0.000000055 0.000001562 0.000000007 10 6 -0.000000035 -0.000000031 -0.000000075 11 6 0.000000140 -0.000000206 -0.000000653 12 6 -0.000000059 -0.000000571 0.000000513 13 6 -0.000000071 -0.000000077 0.000000073 14 6 0.000000145 0.000000369 -0.000001044 15 6 0.000000031 -0.000000433 -0.000000542 16 6 0.000000207 -0.000000539 -0.000000220 17 6 -0.000000015 0.000000466 0.000000159 18 6 0.000000250 -0.000000256 -0.000000526 19 6 0.000000164 -0.000000581 -0.000000111 20 6 0.000000024 0.000000541 0.000000021 21 6 -0.000000166 -0.000000828 0.000001434 22 6 0.000000223 -0.000000825 -0.000000812 23 6 -0.000000101 -0.000000039 -0.000000094 24 6 -0.000000000 0.000000136 -0.000000511 25 6 -0.000000436 0.000000029 0.000001856 26 6 -0.000000033 -0.000000144 -0.000000502 27 6 0.000000017 0.000000703 -0.000000081 28 6 0.000000140 0.000000259 -0.000000401 29 6 -0.000000184 0.000001086 -0.000000080 30 6 -0.000000069 0.000000857 -0.000000211 31 6 -0.000000295 0.000001149 0.000000057 32 1 0.000000192 -0.000000594 -0.000000806 33 1 -0.000000045 -0.000000556 0.000000521 34 1 0.000000074 -0.000001045 0.000000324 35 1 0.000000107 0.000000752 -0.000000930 36 1 0.000000177 0.000000460 -0.000001085 37 1 0.000000287 0.000000237 -0.000001524 38 1 -0.000000189 0.000000453 0.000000661 39 1 -0.000000183 0.000000877 0.000000212 40 1 0.000000142 -0.000000988 -0.000000293 41 1 -0.000000146 0.000000933 0.000000142 42 1 -0.000000090 -0.000001387 0.000001287 43 1 0.000000259 -0.000001169 -0.000000773 44 1 -0.000000470 0.000000263 0.000002246 45 1 0.000000207 -0.000000586 -0.000000668 46 1 -0.000000044 0.000000916 -0.000000134 47 1 0.000000095 0.000000050 -0.000000430 48 1 -0.000000180 0.000001548 0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000036 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.59D-11 DEPred=-1.06D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.16611418D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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0.00000 0.00000 0.00000 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.792485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798315 2.573599 2 9 0 -3.572327 -1.095905 1.759671 3 9 0 -7.055160 -1.116414 -1.391829 4 8 0 -0.881663 0.251763 -1.296565 5 7 0 -2.100864 2.061816 0.695093 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783324 2.763934 -0.428296 8 7 0 -3.431125 3.812778 0.715469 9 7 0 8.647341 1.037878 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586822 0.253545 12 6 0 -1.421191 0.808185 0.996137 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554462 -0.941464 15 6 0 0.474557 -1.415532 0.869730 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280415 -1.777047 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327561 -1.112583 0.206106 20 6 0 -4.888648 -0.493088 -2.102010 21 6 0 -3.084929 2.704289 1.356071 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905730 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611855 3.799153 -0.368157 26 6 0 5.139256 -0.614037 1.258910 27 6 0 4.010805 -0.107263 -0.819302 28 6 0 6.345906 -0.201187 0.711864 29 6 0 5.213343 0.307459 -1.376597 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636225 0.691125 -1.182595 32 1 0 -1.540983 -2.026095 1.019282 33 1 0 -0.359506 1.019338 1.139399 34 1 0 -1.841209 0.425661 1.925552 35 1 0 -0.158878 -2.148443 -1.712437 36 1 0 -1.805014 -2.721182 -1.371814 37 1 0 -0.415314 -3.518361 -0.614471 38 1 0 -1.052803 1.212435 -1.364474 39 1 0 -2.850141 0.033509 -2.542592 40 1 0 -6.007876 -1.435809 0.984260 41 1 0 -5.258278 -0.344640 -3.109981 42 1 0 -3.504669 2.338152 2.282323 43 1 0 3.104592 -1.445415 3.197568 44 1 0 -2.617169 4.566069 -1.130062 45 1 0 5.127255 -0.977156 2.280964 46 1 0 3.098132 -0.075127 -1.402088 47 1 0 7.255173 -0.238660 1.301731 48 1 0 5.246830 0.666034 -2.399648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674963 4.289110 6.324006 0.000000 5 N 5.155357 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338004 8.756419 3.149219 4.802186 7 N 6.021775 4.783940 6.616476 2.806757 1.362279 8 N 7.242199 5.020504 6.470801 4.819633 2.199063 9 N 9.388163 12.862911 15.851588 9.567666 11.047221 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392896 2.404876 3.867849 12 C 3.743288 2.972529 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948433 14 C 3.922588 4.126607 6.419976 2.829399 5.063888 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506995 17 C 6.304470 3.629592 3.624829 2.762168 3.700684 18 C 2.554217 6.269531 10.021437 4.438880 5.672148 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154451 4.703516 21 C 6.040744 3.852521 6.157228 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194647 5.923443 23 C 7.528234 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645589 11.182516 5.224101 6.603763 25 C 7.163259 5.423260 6.704749 4.054563 2.099989 26 C 4.729097 8.739258 12.489299 6.597843 7.739342 27 C 4.998041 8.070465 11.126624 4.928785 6.659639 28 C 6.106560 10.013479 13.596019 7.515099 8.744677 29 C 6.318788 9.433642 12.350863 6.095786 7.801749 30 C 6.798241 10.333817 13.540945 7.306322 8.779784 31 C 8.226542 11.725274 14.803641 8.529974 10.010765 32 H 2.780859 2.353676 6.086635 3.314587 4.138790 33 H 3.351901 3.896307 7.469962 2.606864 2.077617 34 H 3.478417 2.310725 6.369325 3.366453 2.063602 35 H 4.396069 4.981466 6.980443 2.540937 5.224346 36 H 4.792159 3.946027 5.489966 3.113944 5.218880 37 H 3.806423 4.633744 7.103605 3.859608 5.974480 38 H 5.276016 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339897 3.893333 40 H 6.955271 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774822 5.498989 42 H 5.943784 3.474261 6.167609 4.903225 2.136897 43 H 2.457794 6.838929 11.153088 6.242426 6.757205 44 H 8.098455 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715996 12.724781 7.100427 7.999753 46 H 4.926662 7.452096 10.206553 3.994592 5.999521 47 H 6.805867 10.871032 14.588055 8.555686 9.653788 48 H 7.141062 9.908677 12.471238 6.240740 8.094086 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012515 7.770600 6.883893 4.468701 19 C 6.874406 5.290696 5.302367 14.259845 3.879736 20 C 6.870975 4.801307 5.348181 13.630008 3.857804 21 C 6.051684 2.209456 1.326262 12.223754 3.629637 22 C 2.320325 6.532472 7.996597 7.796693 4.857185 23 C 7.427015 5.450258 5.564815 14.544831 4.347098 24 C 2.462241 6.700527 8.589657 5.409710 5.570159 25 C 6.402056 1.327313 1.358541 11.662782 4.163408 26 C 3.756075 7.885395 9.661441 4.843463 6.865996 27 C 2.839149 6.478317 8.550121 4.846444 5.619279 28 C 4.892882 8.727902 10.568929 3.518430 7.961462 29 C 4.227275 7.475753 9.559855 3.520946 6.910810 30 C 5.089623 8.551520 10.529234 2.596307 7.988908 31 C 6.487794 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937440 2.743818 4.173472 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096045 2.198731 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049371 11.111077 2.785710 37 H 3.283497 6.432211 8.038001 10.195578 3.518495 38 H 3.791744 1.953775 4.091988 9.705724 1.947463 39 H 5.313820 3.614355 5.023482 11.576239 2.721008 40 H 7.600916 6.122091 5.853167 15.093023 4.741138 41 H 7.618099 5.378659 5.937733 14.050919 4.728058 42 H 6.403146 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399813 8.747857 7.766864 5.879751 44 H 7.109315 2.106054 2.153127 11.815281 5.000955 45 H 4.119026 8.312157 9.931773 5.643786 7.164708 46 H 2.457039 5.730371 7.888666 5.664870 4.831841 47 H 5.859345 9.680030 11.443549 3.498817 8.942900 48 H 4.855042 7.596741 9.742323 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457546 4.424164 2.458007 4.874756 5.847798 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554950 24 C 4.958616 5.569065 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717977 8.379655 6.637367 4.749028 27 C 5.235703 5.800038 7.084967 5.411811 4.131519 28 C 7.387082 7.837565 9.481633 7.716440 5.997690 29 C 6.600337 7.063825 8.354734 6.686954 5.520034 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946677 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776798 3.894178 2.133264 3.661264 4.979687 40 H 5.166473 5.106206 3.433351 5.650707 6.483477 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024065 45 H 6.384083 6.907993 8.652048 6.940960 4.881737 46 H 4.579954 5.191917 6.236096 4.654924 3.720348 47 H 8.327713 8.744630 10.467190 8.689948 6.895535 48 H 7.060017 7.484254 8.597882 7.016990 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352056 6.840912 4.573874 5.043307 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217416 25 C 4.956725 4.416602 7.272375 5.641807 5.158814 26 C 9.162225 9.209602 2.517896 10.531438 10.576826 27 C 8.138291 7.622349 2.489575 9.448132 8.999692 28 C 10.356833 10.203584 3.790191 11.719908 11.585261 29 C 9.459651 8.791318 3.771810 10.753237 10.159592 30 C 10.498890 10.024470 4.287608 11.829374 11.404248 31 C 11.845390 11.243217 5.719866 13.162127 12.614282 32 H 2.750437 3.860000 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632498 5.486136 5.771246 34 H 2.901652 4.138219 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122718 5.609732 5.026201 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567154 4.653689 4.315411 5.530939 5.601407 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830876 7.113645 4.420541 5.399416 43 H 7.614367 8.389060 2.218597 8.953258 9.637652 44 H 5.848150 4.977508 7.979140 6.432624 5.630219 45 H 9.289904 9.603798 2.749820 10.659576 10.943632 46 H 7.373683 6.661015 2.676362 8.640307 8.028277 47 H 11.289510 11.234503 4.665268 12.660542 12.614379 48 H 9.794304 8.868635 4.638837 11.034997 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891063 0.000000 24 C 7.808632 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706256 7.934611 0.000000 26 C 8.868931 3.039611 11.152167 1.406588 9.066604 27 C 7.936404 3.785970 9.804170 1.406209 7.702159 28 C 9.889258 4.425659 12.257750 2.431607 9.869683 29 C 9.059447 4.970881 11.040478 2.431449 8.628013 30 C 9.982940 5.237013 12.215371 2.813405 9.676541 31 C 11.200036 6.645678 13.488120 4.245679 10.739940 32 H 4.987357 4.229478 4.849480 5.704779 6.083196 33 H 3.211532 3.872677 6.152168 4.639153 3.882419 34 H 2.657685 4.647861 5.123996 6.047186 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572525 36 H 6.206068 5.795437 4.357345 6.425139 6.646284 37 H 7.052039 4.632482 5.965932 5.385464 7.644048 38 H 3.708979 5.719582 5.165676 5.633064 3.180315 39 H 4.731570 7.338950 3.378339 7.478495 4.354884 40 H 5.081562 8.537161 2.164755 10.008283 6.384890 41 H 5.827952 9.486182 2.145993 9.897101 5.629580 42 H 1.080824 6.995116 5.199194 8.199054 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538013 44 H 3.141000 8.543576 6.308619 8.499104 1.081058 45 H 9.047012 2.742928 11.397146 2.166785 9.472318 46 H 7.318664 4.048891 8.898926 2.148982 6.977322 47 H 10.750888 5.085911 13.248466 3.414307 10.791233 48 H 9.363659 5.911743 11.191075 3.414182 8.700708 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737472 4.919894 6.828984 6.155782 7.016890 34 H 7.088884 6.485699 8.300291 7.790049 8.618188 35 H 6.265263 4.727617 7.209802 5.916502 7.067706 36 H 7.719045 6.400124 8.782345 7.643953 8.757384 37 H 6.542010 5.591786 7.647019 6.848321 7.788462 38 H 6.968481 5.261078 7.813475 6.331169 7.543007 39 H 8.871369 7.075459 9.757758 8.151954 9.444714 40 H 11.180755 10.266053 12.418310 11.598637 12.618269 41 H 11.281334 9.550888 12.218189 10.634129 11.930882 42 H 9.191312 8.490140 10.293124 9.670322 10.518880 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628229 8.115826 10.317757 8.917031 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631078 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774249 38 H 8.706552 4.050764 2.605249 3.473452 3.495094 39 H 10.594618 4.317732 4.553259 4.597394 3.562720 40 H 13.977862 4.505863 6.160836 4.659637 6.480031 41 H 13.078832 5.804858 6.626886 6.134029 5.586655 42 H 11.782948 4.949544 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438741 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174052 45 H 4.590679 6.867133 5.949261 7.117142 6.727731 46 H 4.607560 5.584863 4.428574 5.976710 3.873380 47 H 2.679847 8.980371 7.719602 9.141916 8.228039 48 H 2.681615 8.062942 6.639328 8.306951 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451174 0.000000 40 H 4.986715 6.178165 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812203 2.502809 4.302947 42 H 6.468262 7.227328 4.536299 5.386983 4.711029 43 H 6.827229 5.587350 6.720143 8.402112 9.377414 44 H 7.336353 8.394760 3.707971 4.753274 7.210395 45 H 8.027501 6.749914 7.501776 9.376939 11.219757 46 H 5.571657 4.982018 4.346204 6.057599 9.511335 47 H 9.767177 8.559476 8.845156 10.815279 13.320752 48 H 7.890384 7.263324 6.407457 8.122897 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916976 4.170808 9.359747 0.000000 45 H 11.718432 9.246696 2.269493 10.116251 0.000000 46 H 8.533412 7.936988 4.799433 7.367453 4.300682 47 H 13.268794 11.107462 4.719934 11.245540 2.456075 48 H 10.577491 10.065066 6.354229 8.869306 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693686 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063651813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3279 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2877 879. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000294 -0.000001120 -0.000000821 2 9 0.000000158 -0.000001124 -0.000000214 3 9 0.000000041 0.000000002 -0.000000098 4 8 -0.000000123 0.000000457 0.000000177 5 7 -0.000000257 -0.000000346 0.000001116 6 7 -0.000000049 -0.000000026 -0.000000474 7 7 -0.000000237 0.000000010 0.000001314 8 7 -0.000000347 -0.000000654 0.000002033 9 7 -0.000000300 0.000001468 0.000000125 10 6 0.000000026 -0.000000106 0.000000092 11 6 0.000000148 -0.000000194 -0.000000610 12 6 -0.000000014 -0.000000571 0.000000462 13 6 0.000000064 -0.000000051 -0.000000080 14 6 0.000000192 0.000000342 -0.000001086 15 6 0.000000291 -0.000000287 -0.000000700 16 6 0.000000016 -0.000000592 -0.000000145 17 6 -0.000000109 0.000000493 0.000000075 18 6 0.000000021 -0.000000259 -0.000000562 19 6 0.000000059 -0.000000565 -0.000000241 20 6 -0.000000135 0.000000489 0.000000107 21 6 -0.000000170 -0.000000981 0.000001432 22 6 0.000000246 -0.000000879 -0.000000608 23 6 0.000000104 -0.000000009 -0.000000050 24 6 0.000000141 0.000000110 -0.000000327 25 6 -0.000000292 -0.000000139 0.000001879 26 6 0.000000225 -0.000000088 -0.000000488 27 6 -0.000000102 0.000000738 -0.000000311 28 6 -0.000000035 0.000000224 -0.000000332 29 6 -0.000000050 0.000001090 -0.000000112 30 6 -0.000000049 0.000000834 -0.000000115 31 6 0.000000030 0.000001276 -0.000000124 32 1 0.000000254 -0.000000607 -0.000000788 33 1 -0.000000038 -0.000000548 0.000000524 34 1 0.000000045 -0.000001029 0.000000327 35 1 0.000000088 0.000000757 -0.000000913 36 1 0.000000158 0.000000454 -0.000001100 37 1 0.000000266 0.000000241 -0.000001529 38 1 -0.000000183 0.000000570 0.000000623 39 1 -0.000000111 0.000000904 0.000000196 40 1 0.000000191 -0.000000981 -0.000000304 41 1 -0.000000130 0.000000933 0.000000165 42 1 -0.000000104 -0.000001314 0.000001262 43 1 0.000000297 -0.000001171 -0.000000769 44 1 -0.000000478 0.000000295 0.000002225 45 1 0.000000187 -0.000000562 -0.000000668 46 1 -0.000000101 0.000000897 -0.000000165 47 1 0.000000068 0.000000065 -0.000000442 48 1 -0.000000196 0.000001551 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000031 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 3.77D-11 DEPred=-4.79D-12 R=-7.88D+00 Trust test=-7.88D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.02597402D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 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2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.713883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798325 2.573594 2 9 0 -3.572329 -1.095911 1.759669 3 9 0 -7.055161 -1.116405 -1.391833 4 8 0 -0.881664 0.251766 -1.296563 5 7 0 -2.100863 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783323 2.763935 -0.428286 8 7 0 -3.431124 3.812776 0.715481 9 7 0 8.647342 1.037875 -1.643445 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814545 -2.554460 -0.941471 15 6 0 0.474557 -1.415535 0.869727 16 6 0 -3.985491 -0.887742 0.477579 17 6 0 -3.549152 -0.280408 -1.777047 18 6 0 2.658456 -1.001099 1.070193 19 6 0 -5.327562 -1.112582 0.206103 20 6 0 -4.888647 -0.493079 -2.102011 21 6 0 -3.084929 2.704284 1.356080 22 6 0 2.416299 -1.385631 2.367686 23 6 0 -5.756778 -0.905724 -1.099521 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611854 3.799154 -0.368144 26 6 0 5.139249 -0.613999 1.258921 27 6 0 4.010811 -0.107299 -0.819316 28 6 0 6.345899 -0.201150 0.711875 29 6 0 5.213349 0.307422 -1.376611 30 6 0 6.392705 0.264630 -0.614117 31 6 0 7.636226 0.691123 -1.182598 32 1 0 -1.540982 -2.026099 1.019278 33 1 0 -0.359507 1.019334 1.139404 34 1 0 -1.841210 0.425655 1.925555 35 1 0 -0.158879 -2.148439 -1.712442 36 1 0 -1.805015 -2.721179 -1.371821 37 1 0 -0.415315 -3.518360 -0.614481 38 1 0 -1.052802 1.212438 -1.364469 39 1 0 -2.850140 0.033518 -2.542590 40 1 0 -6.007878 -1.435810 0.984255 41 1 0 -5.258278 -0.344627 -3.109981 42 1 0 -3.504669 2.338145 2.282330 43 1 0 3.104593 -1.445430 3.197563 44 1 0 -2.617166 4.566072 -1.130047 45 1 0 5.127243 -0.977085 2.280987 46 1 0 3.098144 -0.075190 -1.402111 47 1 0 7.255161 -0.238594 1.301752 48 1 0 5.246841 0.665968 -2.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155359 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149219 4.802186 7 N 6.021777 4.783942 6.616475 2.806757 1.362279 8 N 7.242201 5.020505 6.470799 4.819633 2.199063 9 N 9.388164 12.862915 15.851587 9.567666 11.047224 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743290 2.972531 6.414676 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419977 2.829399 5.063888 15 C 1.768499 4.155893 7.867706 3.051564 4.330733 16 C 5.261370 1.363008 3.601369 3.752307 3.506995 17 C 6.304471 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269533 10.021438 4.438879 5.672147 19 C 6.561749 2.344075 2.353298 4.887275 4.552745 20 C 7.443158 4.124157 2.363614 4.154450 4.703514 21 C 6.040746 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026383 10.193872 5.194647 5.923443 23 C 7.528237 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645591 11.182516 5.224100 6.603762 25 C 7.163260 5.423261 6.704747 4.054563 2.099989 26 C 4.729097 8.739255 12.489297 6.597836 7.739321 27 C 4.998042 8.070473 11.126626 4.928794 6.659660 28 C 6.106560 10.013477 13.596017 7.515093 8.744660 29 C 6.318789 9.433649 12.350865 6.095793 7.801768 30 C 6.798241 10.333820 13.540945 7.306322 8.779785 31 C 8.226543 11.725277 14.803641 8.529974 10.010767 32 H 2.780858 2.353678 6.086638 3.314587 4.138791 33 H 3.351902 3.896308 7.469961 2.606865 2.077617 34 H 3.478420 2.310726 6.369324 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946026 5.489967 3.113943 5.218880 37 H 3.806422 4.633744 7.103606 3.859607 5.974480 38 H 5.276016 4.629982 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955274 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498987 42 H 5.943788 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838932 11.153090 6.242427 6.757208 44 H 8.098456 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715989 12.724779 7.100416 7.999717 46 H 4.926664 7.452109 10.206558 3.994610 5.999563 47 H 6.805867 10.871026 14.588052 8.555677 9.653760 48 H 7.141063 9.908688 12.471241 6.240752 8.094119 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642117 12.615623 0.000000 10 C 3.241514 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542538 14 C 3.050990 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953579 2.585484 17 C 5.533396 3.768996 4.793828 12.268259 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259846 3.879737 20 C 6.870975 4.801305 5.348179 13.630007 3.857804 21 C 6.051684 2.209457 1.326262 12.223757 3.629637 22 C 2.320325 6.532471 7.996598 7.796694 4.857185 23 C 7.427015 5.450257 5.564813 14.544831 4.347098 24 C 2.462242 6.700524 8.589655 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662784 4.163408 26 C 3.756077 7.885373 9.661416 4.843463 6.865990 27 C 2.839148 6.478339 8.550146 4.846444 5.619287 28 C 4.892883 8.727883 10.568907 3.518430 7.961457 29 C 4.227274 7.475774 9.559878 3.520947 6.910816 30 C 5.089623 8.551519 10.529235 2.596307 7.988909 31 C 6.487794 9.674370 11.654770 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967222 2.150546 33 H 2.937439 2.743818 4.173472 9.426977 2.165717 34 H 4.051308 3.318353 3.932517 11.096048 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283499 6.432211 8.038001 10.195577 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947464 39 H 5.313819 3.614353 5.023481 11.576237 2.721008 40 H 7.600917 6.122091 5.853166 15.093024 4.741138 41 H 7.618099 5.378657 5.937731 14.050917 4.728058 42 H 6.403146 3.239101 2.152896 12.836424 4.033930 43 H 3.363211 7.399815 8.747860 7.766867 5.879752 44 H 7.109313 2.106054 2.153127 11.815282 5.000955 45 H 4.119029 8.312119 9.931729 5.643786 7.164697 46 H 2.457036 5.730417 7.888714 5.664870 4.831857 47 H 5.859346 9.680000 11.443513 3.498818 8.942892 48 H 4.855040 7.596778 9.742365 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424164 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569065 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717963 8.379650 6.637377 4.749029 27 C 5.235702 5.800055 7.084972 5.411801 4.131518 28 C 7.387083 7.837553 9.481629 7.716449 5.997691 29 C 6.600336 7.063840 8.354739 6.686945 5.520033 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946677 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260863 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661265 4.979686 40 H 5.166475 5.106206 3.433351 5.650708 6.483479 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649762 43 H 4.968757 5.514322 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094931 7.347583 7.024064 45 H 6.384087 6.907966 8.652040 6.940979 4.881739 46 H 4.579951 5.191950 6.236107 4.654901 3.720346 47 H 8.327715 8.744610 10.467183 8.689962 6.895536 48 H 7.060014 7.484279 8.597891 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840911 4.573873 5.043305 22 C 6.693528 7.347580 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956725 4.416601 7.272373 5.641807 5.158813 26 C 9.162222 9.209598 2.517896 10.531436 10.576823 27 C 8.138297 7.622352 2.489576 9.448137 8.999694 28 C 10.356830 10.203580 3.790191 11.719906 11.585258 29 C 9.459657 8.791321 3.771811 10.753242 10.159594 30 C 10.498891 10.024469 4.287609 11.829376 11.404247 31 C 11.845392 11.243216 5.719867 13.162129 12.614282 32 H 2.750439 3.860002 4.323019 3.979190 4.826951 33 H 4.150026 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797318 4.180591 5.133442 35 H 4.585686 3.871391 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567155 4.653689 4.315413 5.530940 5.601408 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420540 5.399414 43 H 7.614370 8.389061 2.218597 8.953260 9.637653 44 H 5.848151 4.977508 7.979138 6.432624 5.630218 45 H 9.289897 9.603792 2.749820 10.659571 10.943628 46 H 7.373694 6.661023 2.676363 8.640315 8.028283 47 H 11.289504 11.234497 4.665269 12.660537 12.614374 48 H 9.794312 8.868640 4.638838 11.035004 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118683 8.891065 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934608 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066579 27 C 7.936427 3.785972 9.804173 1.406209 7.702183 28 C 9.889240 4.425659 12.257748 2.431607 9.869661 29 C 9.059469 4.970883 11.040480 2.431449 8.628036 30 C 9.982942 5.237014 12.215371 2.813406 9.676540 31 C 11.200038 6.645679 13.488120 4.245679 10.739941 32 H 4.987357 4.229478 4.849483 5.704779 6.083196 33 H 3.211531 3.872677 6.152168 4.639153 3.882418 34 H 2.657685 4.647862 5.123995 6.047186 4.151559 35 H 6.444108 4.884758 5.766845 4.929724 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632482 5.965934 5.385467 7.644048 38 H 3.708980 5.719581 5.165676 5.633062 3.180315 39 H 4.731568 7.338949 3.378339 7.478493 4.354883 40 H 5.081561 8.537164 2.164755 10.008284 6.384890 41 H 5.827950 9.486182 2.145993 9.897100 5.629578 42 H 1.080824 6.995117 5.199192 8.199054 3.155421 43 H 7.676026 1.079824 9.863068 2.953294 8.538015 44 H 3.141000 8.543575 6.308618 8.499101 1.081058 45 H 9.046973 2.742926 11.397142 2.166785 9.472274 46 H 7.318707 4.048893 8.898932 2.148983 6.977370 47 H 10.750857 5.085911 13.248461 3.414307 10.791197 48 H 9.363696 5.911745 11.191079 3.414182 8.700750 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737454 4.919915 6.828970 6.155800 7.016892 34 H 7.088871 6.485715 8.300280 7.790063 8.618191 35 H 6.265274 4.727604 7.209811 5.916491 7.067706 36 H 7.719055 6.400114 8.782353 7.643944 8.757384 37 H 6.542028 5.591770 7.647033 6.848307 7.788462 38 H 6.968468 5.261091 7.813463 6.331181 7.543006 39 H 8.871364 7.075461 9.757753 8.151956 9.444713 40 H 11.180754 10.266058 12.418308 11.598642 12.618270 41 H 11.281331 9.550889 12.218186 10.634129 11.930881 42 H 9.191292 8.490162 10.293107 9.670343 10.518882 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628203 8.115851 10.317733 8.917055 9.997318 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495094 39 H 10.594616 4.317733 4.553258 4.597393 3.562720 40 H 13.977863 4.505866 6.160836 4.659637 6.480032 41 H 13.078830 5.804861 6.626886 6.134028 5.586656 42 H 11.782952 4.949545 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438744 5.937392 44 H 10.961297 7.016729 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949229 7.117117 6.727750 46 H 4.607560 5.584860 4.428614 5.976739 3.873353 47 H 2.679847 8.980373 7.719579 9.141899 8.228053 48 H 2.681615 8.062939 6.639357 8.306973 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812202 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711029 43 H 6.827229 5.587349 6.720144 8.402112 9.377417 44 H 7.336353 8.394761 3.707971 4.753273 7.210395 45 H 8.027519 6.749945 7.501754 9.376932 11.219754 46 H 5.571637 4.981985 4.346234 6.057606 9.511344 47 H 9.767190 8.559498 8.845138 10.815272 13.320748 48 H 7.890368 7.263300 6.407478 8.122901 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670427 0.000000 44 H 5.916973 4.170808 9.359749 0.000000 45 H 11.718429 9.246658 2.269487 10.116206 0.000000 46 H 8.533416 7.937029 4.799437 7.367503 4.300682 47 H 13.268789 11.107433 4.719932 11.245501 2.456074 48 H 10.577493 10.065101 6.354233 8.869350 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061772165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3141 1670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001071 -0.000000784 2 9 0.000000203 -0.000001109 -0.000000327 3 9 -0.000000014 -0.000000013 -0.000000107 4 8 -0.000000063 0.000000551 0.000000228 5 7 -0.000000080 -0.000000633 0.000001043 6 7 0.000000265 0.000000070 -0.000000534 7 7 -0.000000305 0.000000042 0.000001450 8 7 -0.000000297 -0.000000621 0.000001886 9 7 -0.000000125 0.000001535 0.000000038 10 6 -0.000000047 -0.000000042 -0.000000050 11 6 0.000000135 -0.000000206 -0.000000666 12 6 -0.000000063 -0.000000590 0.000000492 13 6 -0.000000052 -0.000000066 0.000000050 14 6 0.000000152 0.000000359 -0.000001058 15 6 0.000000038 -0.000000419 -0.000000536 16 6 0.000000195 -0.000000549 -0.000000174 17 6 -0.000000025 0.000000471 0.000000143 18 6 0.000000252 -0.000000237 -0.000000519 19 6 0.000000146 -0.000000582 -0.000000121 20 6 -0.000000000 0.000000535 0.000000025 21 6 -0.000000181 -0.000000815 0.000001419 22 6 0.000000238 -0.000000832 -0.000000819 23 6 -0.000000068 -0.000000031 -0.000000096 24 6 0.000000017 0.000000133 -0.000000495 25 6 -0.000000417 -0.000000015 0.000001887 26 6 -0.000000106 -0.000000157 -0.000000504 27 6 -0.000000030 0.000000679 -0.000000045 28 6 0.000000100 0.000000189 -0.000000218 29 6 -0.000000332 0.000001082 -0.000000156 30 6 -0.000000128 0.000000847 -0.000000204 31 6 0.000000019 0.000001258 -0.000000086 32 1 0.000000196 -0.000000599 -0.000000796 33 1 -0.000000028 -0.000000551 0.000000522 34 1 0.000000062 -0.000001048 0.000000334 35 1 0.000000101 0.000000754 -0.000000922 36 1 0.000000174 0.000000459 -0.000001087 37 1 0.000000283 0.000000237 -0.000001522 38 1 -0.000000189 0.000000478 0.000000665 39 1 -0.000000176 0.000000877 0.000000210 40 1 0.000000148 -0.000000988 -0.000000293 41 1 -0.000000146 0.000000932 0.000000144 42 1 -0.000000094 -0.000001373 0.000001286 43 1 0.000000257 -0.000001167 -0.000000785 44 1 -0.000000472 0.000000260 0.000002249 45 1 0.000000221 -0.000000589 -0.000000678 46 1 -0.000000034 0.000000931 -0.000000136 47 1 0.000000147 0.000000047 -0.000000427 48 1 -0.000000162 0.000001576 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000042 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -3.87D-11 DEPred=-4.71D-12 R= 8.20D+00 Trust test= 8.20D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.12738704D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.178491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798308 2.573603 2 9 0 -3.572327 -1.095901 1.759673 3 9 0 -7.055159 -1.116419 -1.391829 4 8 0 -0.881663 0.251762 -1.296566 5 7 0 -2.100865 2.061817 0.695089 6 7 0 1.546230 -1.029832 0.246300 7 7 0 -1.783325 2.763933 -0.428301 8 7 0 -3.431127 3.812779 0.715462 9 7 0 8.647341 1.037879 -1.643441 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586821 0.253548 12 6 0 -1.421191 0.808188 0.996136 13 6 0 -3.056806 -0.467989 -0.479437 14 6 0 -0.814544 -2.554463 -0.941460 15 6 0 0.474557 -1.415530 0.869733 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549151 -0.280419 -1.777048 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327560 -1.112583 0.206107 20 6 0 -4.888647 -0.493094 -2.102010 21 6 0 -3.084930 2.704291 1.356066 22 6 0 2.416299 -1.385617 2.367692 23 6 0 -5.756777 -0.905734 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611857 3.799152 -0.368164 26 6 0 5.139260 -0.614059 1.258903 27 6 0 4.010801 -0.107241 -0.819294 28 6 0 6.345910 -0.201209 0.711857 29 6 0 5.213338 0.307481 -1.376589 30 6 0 6.392705 0.264632 -0.614114 31 6 0 7.636226 0.691125 -1.182595 32 1 0 -1.540983 -2.026093 1.019285 33 1 0 -0.359507 1.019341 1.139397 34 1 0 -1.841209 0.425665 1.925551 35 1 0 -0.158877 -2.148446 -1.712433 36 1 0 -1.805013 -2.721185 -1.371809 37 1 0 -0.415313 -3.518361 -0.614465 38 1 0 -1.052803 1.212433 -1.364476 39 1 0 -2.850140 0.033503 -2.542592 40 1 0 -6.007876 -1.435808 0.984262 41 1 0 -5.258277 -0.344648 -3.109981 42 1 0 -3.504670 2.338156 2.282318 43 1 0 3.104592 -1.445406 3.197571 44 1 0 -2.617171 4.566067 -1.130071 45 1 0 5.127263 -0.977198 2.280950 46 1 0 3.098125 -0.075089 -1.402074 47 1 0 7.255181 -0.238700 1.301718 48 1 0 5.246822 0.666073 -2.399634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289109 6.324006 0.000000 5 N 5.155356 3.642763 6.245114 2.954563 0.000000 6 N 2.575861 5.338004 8.756418 3.149219 4.802187 7 N 6.021775 4.783939 6.616476 2.806757 1.362279 8 N 7.242198 5.020503 6.470802 4.819633 2.199063 9 N 9.388163 12.862912 15.851588 9.567666 11.047221 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110379 6.392895 2.404876 3.867849 12 C 3.743288 2.972529 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126607 6.419975 2.829400 5.063887 15 C 1.768499 4.155891 7.867704 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506994 17 C 6.304470 3.629592 3.624829 2.762168 3.700685 18 C 2.554216 6.269531 10.021436 4.438880 5.672149 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703516 21 C 6.040743 3.852520 6.157229 4.231517 1.348350 22 C 1.725421 6.026381 10.193870 5.194646 5.923443 23 C 7.528234 3.603187 1.347453 5.014515 5.039114 24 C 4.000362 7.645589 11.182515 5.224101 6.603764 25 C 7.163258 5.423259 6.704749 4.054563 2.099989 26 C 4.729097 8.739262 12.489300 6.597847 7.739354 27 C 4.998041 8.070461 11.126622 4.928780 6.659626 28 C 6.106560 10.013482 13.596020 7.515102 8.744688 29 C 6.318788 9.433638 12.350861 6.095781 7.801738 30 C 6.798240 10.333817 13.540945 7.306321 8.779784 31 C 8.226542 11.725274 14.803641 8.529974 10.010765 32 H 2.780860 2.353676 6.086634 3.314587 4.138790 33 H 3.351900 3.896306 7.469962 2.606863 2.077617 34 H 3.478416 2.310724 6.369326 3.366453 2.063602 35 H 4.396069 4.981467 6.980442 2.540937 5.224346 36 H 4.792159 3.946027 5.489965 3.113944 5.218880 37 H 3.806424 4.633744 7.103604 3.859608 5.974480 38 H 5.276016 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893334 40 H 6.955271 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774823 5.498990 42 H 5.943783 3.474260 6.167610 4.903225 2.136897 43 H 2.457794 6.838929 11.153088 6.242425 6.757204 44 H 8.098455 6.428127 7.214908 4.653271 3.141503 45 H 4.459626 8.716002 12.724783 7.100433 7.999775 46 H 4.926662 7.452089 10.206550 3.994581 5.999496 47 H 6.805867 10.871037 14.588057 8.555691 9.653806 48 H 7.141061 9.908672 12.471235 6.240733 8.094067 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263519 0.000000 9 N 7.633632 10.642116 12.615620 0.000000 10 C 3.241514 3.009683 4.532244 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077437 1.572582 12 C 3.570176 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050988 5.430212 7.080513 10.145195 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953577 2.585483 17 C 5.533396 3.768998 4.793830 12.268260 2.560017 18 C 1.384441 6.012517 7.770601 6.883894 4.468701 19 C 6.874406 5.290695 5.302367 14.259845 3.879736 20 C 6.870974 4.801307 5.348182 13.630009 3.857804 21 C 6.051685 2.209456 1.326262 12.223754 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427014 5.450258 5.564815 14.544831 4.347098 24 C 2.462241 6.700528 8.589659 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662783 4.163408 26 C 3.756074 7.885409 9.661457 4.843463 6.866000 27 C 2.839150 6.478303 8.550106 4.846445 5.619275 28 C 4.892881 8.727915 10.568943 3.518430 7.961466 29 C 4.227275 7.475741 9.559841 3.520947 6.910806 30 C 5.089623 8.551520 10.529235 2.596307 7.988908 31 C 6.487795 9.674370 11.654768 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096044 2.198731 35 H 2.827600 5.330975 7.220699 9.365197 2.846585 36 H 4.087760 5.565716 7.049371 11.111078 2.785710 37 H 3.283496 6.432211 8.038001 10.195579 3.518495 38 H 3.791745 1.953776 4.091988 9.705725 1.947463 39 H 5.313819 3.614356 5.023484 11.576240 2.721008 40 H 7.600916 6.122090 5.853166 15.093023 4.741138 41 H 7.618098 5.378660 5.937735 14.050919 4.728058 42 H 6.403147 3.239100 2.152896 12.836420 4.033929 43 H 3.363211 7.399812 8.747856 7.766864 5.879750 44 H 7.109316 2.106054 2.153128 11.815282 5.000955 45 H 4.119025 8.312180 9.931801 5.643787 7.164715 46 H 2.457041 5.730343 7.888637 5.664870 4.831832 47 H 5.859344 9.680050 11.443572 3.498818 8.942906 48 H 4.855043 7.596719 9.742298 3.503369 7.229678 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545816 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587688 3.661124 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457545 4.424164 2.458007 4.874756 5.847798 20 C 4.763357 4.828570 2.447246 4.711097 6.200492 21 C 4.941912 2.548094 3.665136 6.171529 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091760 5.111419 2.804633 5.212385 6.554950 24 C 4.958615 5.569066 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194849 6.717987 8.379658 6.637360 4.749027 27 C 5.235704 5.800028 7.084963 5.411818 4.131519 28 C 7.387081 7.837573 9.481636 7.716435 5.997690 29 C 6.600338 7.063817 8.354730 6.686960 5.520034 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946678 9.316510 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839060 4.260863 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798054 3.772361 39 H 3.776798 3.894179 2.133264 3.661263 4.979686 40 H 5.166473 5.106206 3.433351 5.650707 6.483476 41 H 5.647083 5.736938 3.432412 5.415951 7.060474 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537304 4.480265 5.094930 7.347583 7.024065 45 H 6.384081 6.908010 8.652052 6.940948 4.881735 46 H 4.579956 5.191898 6.236089 4.654937 3.720349 47 H 8.327712 8.744643 10.467194 8.689940 6.895534 48 H 7.060018 7.484240 8.597877 7.017000 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867354 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805973 4.352057 6.840913 4.573874 5.043308 22 C 6.693526 7.347580 1.374770 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299760 9.217416 25 C 4.956724 4.416603 7.272376 5.641806 5.158815 26 C 9.162228 9.209604 2.517895 10.531440 10.576828 27 C 8.138288 7.622346 2.489575 9.448129 8.999689 28 C 10.356835 10.203586 3.790191 11.719910 11.585263 29 C 9.459648 8.791315 3.771810 10.753235 10.159590 30 C 10.498890 10.024470 4.287608 11.829374 11.404248 31 C 11.845390 11.243217 5.719866 13.162128 12.614283 32 H 2.750437 3.859999 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632499 5.486136 5.771246 34 H 2.901652 4.138220 4.797318 4.180591 5.133444 35 H 4.585685 3.871390 4.122717 5.609732 5.026200 36 H 3.396505 3.027139 5.370721 4.181598 3.873807 37 H 4.567154 4.653688 4.315410 5.530938 5.601406 38 H 4.050254 2.937785 4.959918 5.113314 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830876 7.113646 4.420541 5.399417 43 H 7.614367 8.389060 2.218597 8.953257 9.637651 44 H 5.848149 4.977509 7.979142 6.432624 5.630220 45 H 9.289908 9.603802 2.749819 10.659579 10.943635 46 H 7.373677 6.661010 2.676362 8.640302 8.028273 47 H 11.289514 11.234506 4.665268 12.660545 12.614382 48 H 9.794299 8.868631 4.638838 11.034993 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891063 0.000000 24 C 7.808634 2.546141 9.845983 0.000000 25 C 2.096542 7.723283 5.706256 7.934613 0.000000 26 C 8.868945 3.039611 11.152168 1.406588 9.066620 27 C 7.936391 3.785969 9.804167 1.406209 7.702144 28 C 9.889271 4.425659 12.257752 2.431607 9.869698 29 C 9.059435 4.970881 11.040475 2.431449 8.627999 30 C 9.982941 5.237012 12.215371 2.813405 9.676542 31 C 11.200036 6.645678 13.488120 4.245679 10.739941 32 H 4.987356 4.229479 4.849479 5.704778 6.083195 33 H 3.211532 3.872677 6.152169 4.639155 3.882419 34 H 2.657685 4.647860 5.123996 6.047186 4.151559 35 H 6.444108 4.884758 5.766844 4.929722 6.572526 36 H 6.206068 5.795437 4.357344 6.425138 6.646284 37 H 7.052039 4.632482 5.965931 5.385463 7.644048 38 H 3.708979 5.719582 5.165676 5.633065 3.180315 39 H 4.731572 7.338950 3.378339 7.478495 4.354885 40 H 5.081562 8.537161 2.164755 10.008283 6.384889 41 H 5.827954 9.486181 2.145993 9.897100 5.629581 42 H 1.080824 6.995115 5.199195 8.199055 3.155421 43 H 7.676021 1.079824 9.863066 2.953293 8.538012 44 H 3.141000 8.543577 6.308619 8.499106 1.081058 45 H 9.047037 2.742929 11.397149 2.166785 9.472344 46 H 7.318637 4.048890 8.898922 2.148982 6.977292 47 H 10.750909 5.085912 13.248468 3.414307 10.791255 48 H 9.363638 5.911742 11.191072 3.414182 8.700684 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417768 33 H 5.737483 4.919882 6.828993 6.155772 7.016890 34 H 7.088892 6.485691 8.300298 7.790041 8.618188 35 H 6.265256 4.727624 7.209797 5.916508 7.067706 36 H 7.719038 6.400130 8.782340 7.643958 8.757384 37 H 6.542000 5.591796 7.647010 6.848330 7.788462 38 H 6.968489 5.261069 7.813482 6.331162 7.543007 39 H 8.871371 7.075456 9.757759 8.151952 9.444714 40 H 11.180758 10.266050 12.418312 11.598634 12.618269 41 H 11.281334 9.550885 12.218190 10.634127 11.930882 42 H 9.191326 8.490127 10.293136 9.670310 10.518880 43 H 2.930776 4.329792 4.270005 5.333138 5.316470 44 H 9.628246 8.115811 10.317773 8.917017 9.997320 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977615 2.631077 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774249 38 H 8.706553 4.050764 2.605249 3.473452 3.495095 39 H 10.594618 4.317731 4.553260 4.597395 3.562719 40 H 13.977862 4.505862 6.160836 4.659637 6.480031 41 H 13.078832 5.804858 6.626887 6.134030 5.586654 42 H 11.782949 4.949543 3.596886 2.559688 6.876188 43 H 6.654797 5.163670 4.723456 5.438739 5.937393 44 H 10.961298 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867130 5.949282 7.117158 6.727719 46 H 4.607560 5.584865 4.428551 5.976693 3.873396 47 H 2.679847 8.980369 7.719617 9.141928 8.228030 48 H 2.681615 8.062944 6.639312 8.306938 6.133135 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170383 4.718241 2.451174 0.000000 40 H 4.986714 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305105 4.812203 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386984 4.711029 43 H 6.827230 5.587351 6.720143 8.402112 9.377414 44 H 7.336353 8.394760 3.707971 4.753275 7.210394 45 H 8.027489 6.749895 7.501789 9.376942 11.219761 46 H 5.571670 4.982038 4.346186 6.057593 9.511330 47 H 9.767169 8.559463 8.845167 10.815282 13.320755 48 H 7.890394 7.263339 6.407444 8.122892 11.938881 41 42 43 44 45 41 H 0.000000 42 H 6.272916 0.000000 43 H 10.532543 7.670421 0.000000 44 H 5.916976 4.170808 9.359746 0.000000 45 H 11.718434 9.246720 2.269496 10.116279 0.000000 46 H 8.533409 7.936963 4.799431 7.367422 4.300681 47 H 13.268795 11.107481 4.719935 11.245563 2.456076 48 H 10.577488 10.065046 6.354227 8.869280 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063949056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3549. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3549. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2736 1904. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000001135 -0.000000846 2 9 0.000000149 -0.000001126 -0.000000195 3 9 0.000000055 0.000000006 -0.000000096 4 8 -0.000000129 0.000000445 0.000000155 5 7 -0.000000233 -0.000000359 0.000001150 6 7 -0.000000101 -0.000000048 -0.000000429 7 7 -0.000000248 0.000000014 0.000001287 8 7 -0.000000333 -0.000000623 0.000001993 9 7 -0.000000307 0.000001467 0.000000131 10 6 0.000000064 -0.000000111 0.000000129 11 6 0.000000155 -0.000000177 -0.000000582 12 6 0.000000017 -0.000000568 0.000000456 13 6 0.000000090 -0.000000049 -0.000000110 14 6 0.000000201 0.000000331 -0.000001092 15 6 0.000000309 -0.000000268 -0.000000733 16 6 -0.000000035 -0.000000611 -0.000000118 17 6 -0.000000135 0.000000500 0.000000039 18 6 0.000000006 -0.000000246 -0.000000587 19 6 0.000000039 -0.000000560 -0.000000273 20 6 -0.000000173 0.000000477 0.000000128 21 6 -0.000000167 -0.000000987 0.000001390 22 6 0.000000245 -0.000000890 -0.000000584 23 6 0.000000140 -0.000000002 -0.000000042 24 6 0.000000131 0.000000105 -0.000000328 25 6 -0.000000318 -0.000000137 0.000001934 26 6 0.000000355 -0.000000055 -0.000000519 27 6 -0.000000054 0.000000776 -0.000000390 28 6 -0.000000033 0.000000284 -0.000000509 29 6 0.000000119 0.000001083 -0.000000010 30 6 -0.000000071 0.000000817 -0.000000081 31 6 -0.000000148 0.000001217 -0.000000051 32 1 0.000000267 -0.000000604 -0.000000788 33 1 -0.000000058 -0.000000546 0.000000521 34 1 0.000000035 -0.000001024 0.000000327 35 1 0.000000088 0.000000763 -0.000000916 36 1 0.000000151 0.000000451 -0.000001105 37 1 0.000000263 0.000000235 -0.000001530 38 1 -0.000000180 0.000000572 0.000000625 39 1 -0.000000093 0.000000908 0.000000199 40 1 0.000000201 -0.000000980 -0.000000303 41 1 -0.000000126 0.000000933 0.000000171 42 1 -0.000000116 -0.000001312 0.000001284 43 1 0.000000326 -0.000001175 -0.000000747 44 1 -0.000000477 0.000000286 0.000002235 45 1 0.000000174 -0.000000565 -0.000000629 46 1 -0.000000113 0.000000888 -0.000000169 47 1 0.000000019 0.000000069 -0.000000453 48 1 -0.000000212 0.000001533 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002235 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000046 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.96D-11 DEPred=-1.18D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.35441388D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 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-3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.212935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798327 2.573594 2 9 0 -3.572330 -1.095911 1.759669 3 9 0 -7.055161 -1.116404 -1.391834 4 8 0 -0.881664 0.251765 -1.296563 5 7 0 -2.100863 2.061814 0.695100 6 7 0 1.546229 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428286 8 7 0 -3.431123 3.812776 0.715480 9 7 0 8.647341 1.037877 -1.643445 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586824 0.253542 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056806 -0.467987 -0.479437 14 6 0 -0.814546 -2.554460 -0.941470 15 6 0 0.474557 -1.415536 0.869727 16 6 0 -3.985492 -0.887742 0.477580 17 6 0 -3.549151 -0.280408 -1.777047 18 6 0 2.658456 -1.001100 1.070193 19 6 0 -5.327562 -1.112581 0.206102 20 6 0 -4.888647 -0.493078 -2.102011 21 6 0 -3.084928 2.704284 1.356079 22 6 0 2.416300 -1.385632 2.367686 23 6 0 -5.756778 -0.905723 -1.099521 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611852 3.799154 -0.368145 26 6 0 5.139249 -0.613999 1.258921 27 6 0 4.010811 -0.107298 -0.819316 28 6 0 6.345899 -0.201149 0.711874 29 6 0 5.213349 0.307423 -1.376611 30 6 0 6.392704 0.264631 -0.614117 31 6 0 7.636225 0.691124 -1.182598 32 1 0 -1.540982 -2.026099 1.019279 33 1 0 -0.359506 1.019333 1.139404 34 1 0 -1.841210 0.425655 1.925555 35 1 0 -0.158879 -2.148440 -1.712441 36 1 0 -1.805015 -2.721179 -1.371820 37 1 0 -0.415315 -3.518361 -0.614480 38 1 0 -1.052801 1.212437 -1.364469 39 1 0 -2.850139 0.033518 -2.542589 40 1 0 -6.007879 -1.435809 0.984255 41 1 0 -5.258277 -0.344626 -3.109981 42 1 0 -3.504669 2.338146 2.282330 43 1 0 3.104594 -1.445432 3.197563 44 1 0 -2.617164 4.566072 -1.130048 45 1 0 5.127244 -0.977085 2.280986 46 1 0 3.098143 -0.075190 -1.402110 47 1 0 7.255160 -0.238593 1.301752 48 1 0 5.246840 0.665969 -2.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674964 4.289111 6.324004 0.000000 5 N 5.155361 3.642766 6.245112 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149218 4.802185 7 N 6.021778 4.783942 6.616474 2.806757 1.362279 8 N 7.242203 5.020506 6.470799 4.819633 2.199063 9 N 9.388164 12.862915 15.851586 9.567665 11.047222 10 C 3.913739 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392898 2.404876 3.867850 12 C 3.743292 2.972531 6.414676 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155894 7.867706 3.051564 4.330733 16 C 5.261371 1.363008 3.601369 3.752307 3.506996 17 C 6.304472 3.629593 3.624828 2.762167 3.700683 18 C 2.554217 6.269534 10.021438 4.438879 5.672146 19 C 6.561750 2.344075 2.353298 4.887275 4.552745 20 C 7.443159 4.124157 2.363613 4.154450 4.703514 21 C 6.040748 3.852522 6.157226 4.231517 1.348350 22 C 1.725421 6.026385 10.193873 5.194647 5.923444 23 C 7.528237 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645592 11.182516 5.224100 6.603761 25 C 7.163261 5.423262 6.704747 4.054563 2.099989 26 C 4.729098 8.739256 12.489297 6.597836 7.739321 27 C 4.998042 8.070473 11.126626 4.928793 6.659659 28 C 6.106560 10.013478 13.596017 7.515092 8.744659 29 C 6.318789 9.433650 12.350864 6.095792 7.801767 30 C 6.798241 10.333820 13.540944 7.306321 8.779783 31 C 8.226543 11.725278 14.803640 8.529974 10.010765 32 H 2.780858 2.353679 6.086639 3.314587 4.138791 33 H 3.351903 3.896308 7.469961 2.606865 2.077617 34 H 3.478422 2.310726 6.369324 3.366454 2.063602 35 H 4.396067 4.981467 6.980444 2.540936 5.224346 36 H 4.792158 3.946026 5.489967 3.113943 5.218880 37 H 3.806421 4.633745 7.103606 3.859607 5.974480 38 H 5.276017 4.629982 6.438367 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339895 3.893332 40 H 6.955276 2.578506 2.616222 5.859020 5.251833 41 H 8.399982 5.207719 2.603164 4.774821 5.498987 42 H 5.943790 3.474262 6.167607 4.903225 2.136897 43 H 2.457794 6.838934 11.153091 6.242427 6.757209 44 H 8.098458 6.428130 7.214906 4.653271 3.141503 45 H 4.459626 8.715990 12.724779 7.100415 7.999717 46 H 4.926664 7.452109 10.206557 3.994609 5.999562 47 H 6.805867 10.871027 14.588052 8.555676 9.653759 48 H 7.141063 9.908689 12.471240 6.240751 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474146 4.460143 11.857892 1.542539 14 C 3.050990 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953579 2.585484 17 C 5.533395 3.768996 4.793828 12.268257 2.560017 18 C 1.384441 6.012513 7.770598 6.883894 4.468700 19 C 6.874407 5.290696 5.302367 14.259846 3.879737 20 C 6.870975 4.801305 5.348179 13.630006 3.857804 21 C 6.051683 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996599 7.796694 4.857185 23 C 7.427015 5.450257 5.564813 14.544830 4.347098 24 C 2.462242 6.700523 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662781 4.163408 26 C 3.756077 7.885372 9.661415 4.843463 6.865989 27 C 2.839148 6.478337 8.550144 4.846445 5.619286 28 C 4.892883 8.727881 10.568905 3.518430 7.961456 29 C 4.227274 7.475772 9.559877 3.520947 6.910816 30 C 5.089623 8.551517 10.529233 2.596307 7.988908 31 C 6.487795 9.674368 11.654767 1.164033 9.306508 32 H 3.334805 5.009850 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173472 9.426977 2.165717 34 H 4.051308 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330975 7.220698 9.365195 2.846585 36 H 4.087762 5.565716 7.049370 11.111077 2.785710 37 H 3.283500 6.432211 8.038001 10.195578 3.518495 38 H 3.791741 1.953776 4.091988 9.705722 1.947464 39 H 5.313818 3.614353 5.023480 11.576236 2.721007 40 H 7.600918 6.122091 5.853166 15.093024 4.741139 41 H 7.618098 5.378657 5.937730 14.050916 4.728058 42 H 6.403146 3.239101 2.152896 12.836423 4.033930 43 H 3.363211 7.399815 8.747862 7.766867 5.879752 44 H 7.109312 2.106054 2.153127 11.815279 5.000956 45 H 4.119030 8.312118 9.931728 5.643786 7.164697 46 H 2.457036 5.730415 7.888713 5.664870 4.831856 47 H 5.859346 9.679998 11.443512 3.498818 8.942891 48 H 4.855040 7.596776 9.742362 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457548 4.424164 2.458007 4.874757 5.847801 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628206 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717962 8.379650 6.637378 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837553 9.481629 7.716449 5.997691 29 C 6.600336 7.063839 8.354738 6.686945 5.520033 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946677 9.316511 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782074 1.089290 2.839059 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776799 3.894177 2.133264 3.661264 4.979686 40 H 5.166475 5.106206 3.433351 5.650708 6.483479 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962615 6.447266 5.649763 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384087 6.907966 8.652040 6.940980 4.881739 46 H 4.579951 5.191949 6.236106 4.654901 3.720346 47 H 8.327715 8.744610 10.467183 8.689962 6.895536 48 H 7.060014 7.484278 8.597890 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805973 4.352054 6.840911 4.573873 5.043304 22 C 6.693529 7.347581 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846106 1.474392 9.299761 9.217416 25 C 4.956725 4.416601 7.272372 5.641807 5.158812 26 C 9.162222 9.209597 2.517896 10.531436 10.576823 27 C 8.138297 7.622352 2.489576 9.448137 8.999694 28 C 10.356830 10.203579 3.790191 11.719906 11.585257 29 C 9.459656 8.791320 3.771811 10.753241 10.159593 30 C 10.498891 10.024468 4.287609 11.829375 11.404246 31 C 11.845392 11.243215 5.719867 13.162128 12.614281 32 H 2.750440 3.860002 4.323019 3.979191 4.826952 33 H 4.150026 4.513186 3.632497 5.486136 5.771246 34 H 2.901652 4.138218 4.797319 4.180591 5.133442 35 H 4.585686 3.871390 4.122719 5.609733 5.026201 36 H 3.396505 3.027141 5.370723 4.181598 3.873809 37 H 4.567155 4.653689 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959914 5.113315 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727555 4.830874 7.113645 4.420540 5.399414 43 H 7.614371 8.389061 2.218597 8.953261 9.637653 44 H 5.848151 4.977508 7.979137 6.432624 5.630218 45 H 9.289898 9.603792 2.749821 10.659572 10.943628 46 H 7.373693 6.661022 2.676363 8.640315 8.028282 47 H 11.289504 11.234496 4.665269 12.660538 12.614374 48 H 9.794312 8.868639 4.638838 11.035003 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118682 8.891065 0.000000 24 C 7.808631 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934607 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066578 27 C 7.936426 3.785972 9.804172 1.406209 7.702181 28 C 9.889239 4.425659 12.257747 2.431607 9.869659 29 C 9.059467 4.970883 11.040480 2.431450 8.628033 30 C 9.982940 5.237014 12.215370 2.813406 9.676538 31 C 11.200037 6.645680 13.488119 4.245679 10.739938 32 H 4.987358 4.229478 4.849484 5.704779 6.083197 33 H 3.211531 3.872678 6.152168 4.639152 3.882418 34 H 2.657685 4.647863 5.123995 6.047186 4.151559 35 H 6.444107 4.884758 5.766844 4.929725 6.572525 36 H 6.206067 5.795437 4.357346 6.425140 6.646284 37 H 7.052039 4.632482 5.965934 5.385467 7.644048 38 H 3.708980 5.719581 5.165676 5.633061 3.180315 39 H 4.731568 7.338949 3.378339 7.478492 4.354883 40 H 5.081561 8.537165 2.164755 10.008285 6.384890 41 H 5.827949 9.486183 2.145993 9.897099 5.629577 42 H 1.080824 6.995119 5.199192 8.199054 3.155421 43 H 7.676027 1.079824 9.863069 2.953294 8.538016 44 H 3.141000 8.543576 6.308617 8.499099 1.081058 45 H 9.046972 2.742926 11.397143 2.166785 9.472273 46 H 7.318706 4.048893 8.898931 2.148983 6.977368 47 H 10.750857 5.085911 13.248461 3.414307 10.791195 48 H 9.363694 5.911746 11.191079 3.414182 8.700747 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737453 4.919914 6.828969 6.155799 7.016891 34 H 7.088871 6.485715 8.300280 7.790063 8.618190 35 H 6.265275 4.727605 7.209811 5.916492 7.067706 36 H 7.719055 6.400114 8.782353 7.643944 8.757384 37 H 6.542029 5.591771 7.647034 6.848308 7.788463 38 H 6.968467 5.261089 7.813462 6.331179 7.543004 39 H 8.871363 7.075460 9.757751 8.151955 9.444711 40 H 11.180754 10.266058 12.418309 11.598642 12.618270 41 H 11.281330 9.550888 12.218185 10.634128 11.930880 42 H 9.191292 8.490161 10.293106 9.670342 10.518882 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628201 8.115849 10.317731 8.917052 9.997315 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903082 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495094 39 H 10.594614 4.317733 4.553258 4.597393 3.562719 40 H 13.977863 4.505866 6.160836 4.659637 6.480032 41 H 13.078829 5.804862 6.626886 6.134028 5.586656 42 H 11.782951 4.949545 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723460 5.438745 5.937391 44 H 10.961294 7.016730 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949229 7.117117 6.727751 46 H 4.607560 5.584860 4.428613 5.976739 3.873353 47 H 2.679847 8.980373 7.719578 9.141899 8.228053 48 H 2.681615 8.062940 6.639356 8.306973 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812202 2.502809 4.302947 42 H 6.468261 7.227329 4.536300 5.386981 4.711028 43 H 6.827229 5.587349 6.720144 8.402112 9.377419 44 H 7.336353 8.394761 3.707971 4.753272 7.210395 45 H 8.027519 6.749946 7.501753 9.376931 11.219754 46 H 5.571637 4.981986 4.346233 6.057604 9.511344 47 H 9.767190 8.559499 8.845137 10.815271 13.320748 48 H 7.890369 7.263301 6.407477 8.122900 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532545 7.670429 0.000000 44 H 5.916973 4.170808 9.359750 0.000000 45 H 11.718429 9.246658 2.269487 10.116205 0.000000 46 H 8.533415 7.937028 4.799437 7.367501 4.300682 47 H 13.268788 11.107432 4.719932 11.245499 2.456074 48 H 10.577492 10.065100 6.354233 8.869347 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061514111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 1453 732. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000001070 -0.000000781 2 9 0.000000223 -0.000001107 -0.000000353 3 9 0.000000010 -0.000000010 -0.000000100 4 8 -0.000000064 0.000000572 0.000000242 5 7 -0.000000076 -0.000000650 0.000000999 6 7 0.000000248 0.000000090 -0.000000543 7 7 -0.000000304 0.000000056 0.000001469 8 7 -0.000000290 -0.000000633 0.000001875 9 7 -0.000000078 0.000001554 0.000000017 10 6 -0.000000011 -0.000000030 -0.000000092 11 6 0.000000158 -0.000000211 -0.000000644 12 6 -0.000000058 -0.000000595 0.000000510 13 6 -0.000000054 -0.000000068 0.000000113 14 6 0.000000143 0.000000365 -0.000001043 15 6 0.000000050 -0.000000426 -0.000000536 16 6 0.000000189 -0.000000554 -0.000000154 17 6 -0.000000045 0.000000470 0.000000103 18 6 0.000000246 -0.000000247 -0.000000555 19 6 0.000000163 -0.000000579 -0.000000127 20 6 0.000000007 0.000000537 0.000000025 21 6 -0.000000202 -0.000000794 0.000001468 22 6 0.000000227 -0.000000830 -0.000000806 23 6 -0.000000110 -0.000000037 -0.000000102 24 6 -0.000000009 0.000000133 -0.000000507 25 6 -0.000000416 -0.000000012 0.000001867 26 6 -0.000000067 -0.000000159 -0.000000476 27 6 -0.000000013 0.000000693 -0.000000073 28 6 0.000000144 0.000000222 -0.000000294 29 6 -0.000000282 0.000001091 -0.000000143 30 6 -0.000000085 0.000000856 -0.000000216 31 6 -0.000000132 0.000001203 -0.000000015 32 1 0.000000174 -0.000000594 -0.000000803 33 1 -0.000000042 -0.000000557 0.000000519 34 1 0.000000062 -0.000001054 0.000000334 35 1 0.000000105 0.000000753 -0.000000926 36 1 0.000000171 0.000000458 -0.000001088 37 1 0.000000285 0.000000240 -0.000001522 38 1 -0.000000192 0.000000463 0.000000670 39 1 -0.000000182 0.000000876 0.000000208 40 1 0.000000147 -0.000000987 -0.000000295 41 1 -0.000000141 0.000000934 0.000000146 42 1 -0.000000088 -0.000001385 0.000001279 43 1 0.000000264 -0.000001171 -0.000000767 44 1 -0.000000470 0.000000257 0.000002249 45 1 0.000000208 -0.000000584 -0.000000673 46 1 -0.000000039 0.000000916 -0.000000130 47 1 0.000000118 0.000000053 -0.000000423 48 1 -0.000000172 0.000001553 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000038 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.23D-11 DEPred=-1.21D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.43912357D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 -0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.985214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798314 2.573599 2 9 0 -3.572326 -1.095905 1.759671 3 9 0 -7.055160 -1.116414 -1.391829 4 8 0 -0.881663 0.251764 -1.296565 5 7 0 -2.100864 2.061816 0.695093 6 7 0 1.546230 -1.029832 0.246299 7 7 0 -1.783325 2.763934 -0.428296 8 7 0 -3.431126 3.812778 0.715469 9 7 0 8.647342 1.037877 -1.643442 10 6 0 -1.568006 -0.225719 -0.156629 11 6 0 -0.895568 -1.586821 0.253545 12 6 0 -1.421191 0.808186 0.996137 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814545 -2.554461 -0.941464 15 6 0 0.474557 -1.415532 0.869730 16 6 0 -3.985490 -0.887741 0.477581 17 6 0 -3.549152 -0.280415 -1.777048 18 6 0 2.658456 -1.001097 1.070194 19 6 0 -5.327560 -1.112583 0.206106 20 6 0 -4.888648 -0.493088 -2.102010 21 6 0 -3.084930 2.704288 1.356071 22 6 0 2.416299 -1.385623 2.367690 23 6 0 -5.756778 -0.905731 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611856 3.799153 -0.368157 26 6 0 5.139256 -0.614036 1.258910 27 6 0 4.010805 -0.107264 -0.819302 28 6 0 6.345906 -0.201187 0.711864 29 6 0 5.213343 0.307458 -1.376597 30 6 0 6.392705 0.264631 -0.614115 31 6 0 7.636226 0.691124 -1.182596 32 1 0 -1.540983 -2.026095 1.019282 33 1 0 -0.359507 1.019338 1.139399 34 1 0 -1.841209 0.425661 1.925552 35 1 0 -0.158878 -2.148443 -1.712437 36 1 0 -1.805014 -2.721182 -1.371814 37 1 0 -0.415314 -3.518361 -0.614471 38 1 0 -1.052803 1.212436 -1.364474 39 1 0 -2.850141 0.033510 -2.542592 40 1 0 -6.007876 -1.435809 0.984260 41 1 0 -5.258278 -0.344640 -3.109981 42 1 0 -3.504670 2.338151 2.282323 43 1 0 3.104592 -1.445415 3.197568 44 1 0 -2.617170 4.566069 -1.130062 45 1 0 5.127255 -0.977155 2.280964 46 1 0 3.098133 -0.075128 -1.402088 47 1 0 7.255173 -0.238659 1.301732 48 1 0 5.246830 0.666032 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674963 4.289109 6.324006 0.000000 5 N 5.155357 3.642764 6.245113 2.954563 0.000000 6 N 2.575860 5.338003 8.756419 3.149219 4.802187 7 N 6.021775 4.783940 6.616475 2.806757 1.362279 8 N 7.242199 5.020504 6.470800 4.819633 2.199063 9 N 9.388163 12.862912 15.851588 9.567666 11.047223 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392896 2.404876 3.867849 12 C 3.743288 2.972529 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126606 6.419976 2.829400 5.063887 15 C 1.768499 4.155890 7.867704 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506994 17 C 6.304470 3.629592 3.624829 2.762168 3.700684 18 C 2.554217 6.269531 10.021436 4.438880 5.672148 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703515 21 C 6.040744 3.852521 6.157227 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194647 5.923443 23 C 7.528234 3.603187 1.347453 5.014515 5.039114 24 C 4.000363 7.645589 11.182515 5.224101 6.603764 25 C 7.163259 5.423260 6.704748 4.054563 2.099989 26 C 4.729097 8.739258 12.489299 6.597843 7.739342 27 C 4.998041 8.070465 11.126624 4.928786 6.659640 28 C 6.106560 10.013479 13.596019 7.515099 8.744678 29 C 6.318788 9.433642 12.350863 6.095786 7.801750 30 C 6.798241 10.333817 13.540945 7.306322 8.779785 31 C 8.226542 11.725274 14.803641 8.529974 10.010766 32 H 2.780859 2.353675 6.086635 3.314587 4.138790 33 H 3.351901 3.896306 7.469962 2.606864 2.077617 34 H 3.478417 2.310724 6.369324 3.366453 2.063602 35 H 4.396069 4.981466 6.980443 2.540938 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218880 37 H 3.806423 4.633743 7.103604 3.859608 5.974480 38 H 5.276016 4.629980 6.438368 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339898 3.893334 40 H 6.955271 2.578507 2.616222 5.859021 5.251832 41 H 8.399980 5.207719 2.603164 4.774823 5.498989 42 H 5.943784 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838929 11.153088 6.242426 6.757206 44 H 8.098455 6.428128 7.214908 4.653271 3.141503 45 H 4.459626 8.715995 12.724781 7.100427 7.999753 46 H 4.926662 7.452096 10.206554 3.994592 5.999522 47 H 6.805867 10.871031 14.588055 8.555686 9.653788 48 H 7.141062 9.908677 12.471238 6.240741 8.094088 6 7 8 9 10 6 N 0.000000 7 N 5.092511 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642117 12.615622 0.000000 10 C 3.241514 3.009683 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474146 4.460142 11.857892 1.542538 14 C 3.050989 5.430213 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359458 4.739070 12.953578 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012516 7.770600 6.883894 4.468701 19 C 6.874406 5.290695 5.302367 14.259846 3.879736 20 C 6.870975 4.801306 5.348181 13.630009 3.857804 21 C 6.051685 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532472 7.996598 7.796693 4.857185 23 C 7.427015 5.450258 5.564814 14.544832 4.347098 24 C 2.462241 6.700527 8.589658 5.409710 5.570159 25 C 6.402057 1.327313 1.358541 11.662784 4.163408 26 C 3.756075 7.885396 9.661442 4.843463 6.865996 27 C 2.839149 6.478318 8.550122 4.846445 5.619279 28 C 4.892882 8.727903 10.568930 3.518430 7.961462 29 C 4.227275 7.475755 9.559857 3.520947 6.910810 30 C 5.089623 8.551521 10.529236 2.596307 7.988908 31 C 6.487795 9.674371 11.654770 1.164033 9.306508 32 H 3.334805 5.009849 6.144703 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426975 2.165717 34 H 4.051308 3.318353 3.932518 11.096046 2.198731 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049370 11.111077 2.785710 37 H 3.283498 6.432211 8.038001 10.195578 3.518495 38 H 3.791744 1.953775 4.091988 9.705725 1.947463 39 H 5.313820 3.614355 5.023482 11.576240 2.721008 40 H 7.600916 6.122090 5.853166 15.093023 4.741138 41 H 7.618099 5.378659 5.937733 14.050920 4.728058 42 H 6.403147 3.239100 2.152896 12.836422 4.033929 43 H 3.363211 7.399813 8.747858 7.766865 5.879751 44 H 7.109315 2.106054 2.153127 11.815283 5.000955 45 H 4.119027 8.312157 9.931773 5.643786 7.164708 46 H 2.457039 5.730373 7.888668 5.664870 4.831842 47 H 5.859345 9.680031 11.443550 3.498818 8.942900 48 H 4.855042 7.596743 9.742325 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545815 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457545 4.424164 2.458007 4.874756 5.847798 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941912 2.548094 3.665135 6.171529 5.466205 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091761 5.111418 2.804633 5.212386 6.554950 24 C 4.958615 5.569066 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184759 26 C 6.194850 6.717978 8.379655 6.637367 4.749028 27 C 5.235703 5.800039 7.084967 5.411811 4.131518 28 C 7.387082 7.837566 9.481633 7.716440 5.997690 29 C 6.600337 7.063826 8.354734 6.686954 5.520034 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946678 9.316511 10.778632 9.055799 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772361 39 H 3.776799 3.894178 2.133264 3.661264 4.979687 40 H 5.166473 5.106205 3.433351 5.650707 6.483476 41 H 5.647084 5.736937 3.432412 5.415952 7.060475 42 H 5.131156 2.887205 3.962615 6.447266 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907993 8.652048 6.940960 4.881737 46 H 4.579954 5.191918 6.236096 4.654923 3.720348 47 H 8.327713 8.744630 10.467190 8.689949 6.895535 48 H 7.060017 7.484255 8.597883 7.016990 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352056 6.840913 4.573873 5.043306 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956724 4.416602 7.272375 5.641806 5.158814 26 C 9.162225 9.209602 2.517896 10.531438 10.576827 27 C 8.138291 7.622349 2.489575 9.448132 8.999692 28 C 10.356833 10.203584 3.790191 11.719908 11.585262 29 C 9.459651 8.791318 3.771811 10.753237 10.159592 30 C 10.498890 10.024470 4.287608 11.829374 11.404249 31 C 11.845391 11.243217 5.719867 13.162128 12.614283 32 H 2.750437 3.860000 4.323019 3.979187 4.826948 33 H 4.150025 4.513187 3.632499 5.486135 5.771246 34 H 2.901652 4.138219 4.797318 4.180590 5.133443 35 H 4.585685 3.871390 4.122718 5.609732 5.026201 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567154 4.653689 4.315411 5.530938 5.601407 38 H 4.050255 2.937785 4.959917 5.113315 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420540 5.399415 43 H 7.614367 8.389060 2.218597 8.953257 9.637652 44 H 5.848150 4.977508 7.979141 6.432624 5.630219 45 H 9.289903 9.603799 2.749820 10.659575 10.943632 46 H 7.373683 6.661016 2.676362 8.640307 8.028277 47 H 11.289510 11.234503 4.665269 12.660542 12.614379 48 H 9.794304 8.868635 4.638838 11.034997 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808633 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934612 0.000000 26 C 8.868932 3.039611 11.152166 1.406588 9.066605 27 C 7.936405 3.785970 9.804170 1.406209 7.702160 28 C 9.889259 4.425659 12.257750 2.431607 9.869684 29 C 9.059448 4.970881 11.040478 2.431449 8.628014 30 C 9.982942 5.237013 12.215371 2.813405 9.676542 31 C 11.200038 6.645679 13.488121 4.245679 10.739942 32 H 4.987356 4.229478 4.849480 5.704779 6.083195 33 H 3.211532 3.872678 6.152168 4.639154 3.882419 34 H 2.657685 4.647861 5.123995 6.047186 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572526 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052038 4.632482 5.965932 5.385464 7.644048 38 H 3.708979 5.719582 5.165677 5.633064 3.180315 39 H 4.731570 7.338950 3.378339 7.478495 4.354884 40 H 5.081561 8.537161 2.164755 10.008282 6.384889 41 H 5.827952 9.486182 2.145993 9.897101 5.629580 42 H 1.080824 6.995116 5.199193 8.199055 3.155421 43 H 7.676023 1.079824 9.863067 2.953293 8.538013 44 H 3.141000 8.543577 6.308618 8.499105 1.081058 45 H 9.047012 2.742928 11.397146 2.166785 9.472318 46 H 7.318665 4.048891 8.898926 2.148982 6.977323 47 H 10.750889 5.085911 13.248466 3.414307 10.791234 48 H 9.363661 5.911744 11.191075 3.414182 8.700710 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737472 4.919895 6.828984 6.155783 7.016891 34 H 7.088884 6.485700 8.300291 7.790049 8.618189 35 H 6.265263 4.727616 7.209802 5.916502 7.067706 36 H 7.719045 6.400124 8.782345 7.643953 8.757384 37 H 6.542011 5.591786 7.647019 6.848321 7.788462 38 H 6.968481 5.261078 7.813475 6.331170 7.543007 39 H 8.871369 7.075459 9.757758 8.151955 9.444715 40 H 11.180755 10.266053 12.418310 11.598637 12.618269 41 H 11.281334 9.550888 12.218190 10.634129 11.930883 42 H 9.191313 8.490141 10.293125 9.670323 10.518881 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628230 8.115828 10.317758 8.917033 9.997320 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631077 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774249 38 H 8.706553 4.050764 2.605249 3.473452 3.495095 39 H 10.594618 4.317732 4.553260 4.597394 3.562720 40 H 13.977862 4.505862 6.160835 4.659636 6.480031 41 H 13.078832 5.804858 6.626886 6.134029 5.586655 42 H 11.782950 4.949543 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438741 5.937392 44 H 10.961299 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949261 7.117142 6.727731 46 H 4.607560 5.584863 4.428576 5.976711 3.873379 47 H 2.679847 8.980371 7.719602 9.141917 8.228039 48 H 2.681615 8.062942 6.639330 8.306952 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832114 0.000000 39 H 3.170384 4.718242 2.451174 0.000000 40 H 4.986714 6.178164 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812204 2.502809 4.302947 42 H 6.468261 7.227328 4.536299 5.386983 4.711028 43 H 6.827229 5.587350 6.720143 8.402113 9.377414 44 H 7.336352 8.394760 3.707971 4.753274 7.210394 45 H 8.027501 6.749915 7.501776 9.376939 11.219757 46 H 5.571657 4.982017 4.346205 6.057599 9.511335 47 H 9.767177 8.559477 8.845156 10.815279 13.320751 48 H 7.890384 7.263324 6.407458 8.122897 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718433 9.246696 2.269493 10.116251 0.000000 46 H 8.533413 7.936989 4.799433 7.367455 4.300682 47 H 13.268794 11.107462 4.719934 11.245540 2.456075 48 H 10.577492 10.065068 6.354229 8.869309 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063541046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 5.15D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000001124 -0.000000809 2 9 0.000000136 -0.000001132 -0.000000181 3 9 0.000000021 -0.000000000 -0.000000101 4 8 -0.000000141 0.000000441 0.000000188 5 7 -0.000000219 -0.000000399 0.000001148 6 7 0.000000008 -0.000000007 -0.000000496 7 7 -0.000000269 0.000000006 0.000001355 8 7 -0.000000320 -0.000000638 0.000001992 9 7 -0.000000246 0.000001487 0.000000100 10 6 -0.000000007 -0.000000108 0.000000099 11 6 0.000000122 -0.000000189 -0.000000635 12 6 -0.000000019 -0.000000556 0.000000465 13 6 0.000000045 -0.000000057 -0.000000122 14 6 0.000000190 0.000000346 -0.000001087 15 6 0.000000241 -0.000000306 -0.000000682 16 6 0.000000041 -0.000000574 -0.000000221 17 6 -0.000000073 0.000000488 0.000000139 18 6 0.000000043 -0.000000275 -0.000000509 19 6 0.000000063 -0.000000569 -0.000000216 20 6 -0.000000111 0.000000495 0.000000101 21 6 -0.000000154 -0.000000981 0.000001396 22 6 0.000000248 -0.000000863 -0.000000639 23 6 0.000000104 -0.000000011 -0.000000048 24 6 0.000000147 0.000000114 -0.000000338 25 6 -0.000000333 -0.000000087 0.000001880 26 6 0.000000222 -0.000000080 -0.000000513 27 6 -0.000000070 0.000000740 -0.000000296 28 6 -0.000000032 0.000000258 -0.000000428 29 6 0.000000032 0.000001084 -0.000000053 30 6 -0.000000020 0.000000845 -0.000000132 31 6 -0.000000169 0.000001208 -0.000000032 32 1 0.000000269 -0.000000608 -0.000000789 33 1 -0.000000031 -0.000000543 0.000000528 34 1 0.000000056 -0.000001022 0.000000322 35 1 0.000000092 0.000000759 -0.000000918 36 1 0.000000165 0.000000457 -0.000001095 37 1 0.000000270 0.000000236 -0.000001528 38 1 -0.000000184 0.000000561 0.000000617 39 1 -0.000000116 0.000000905 0.000000200 40 1 0.000000182 -0.000000984 -0.000000301 41 1 -0.000000136 0.000000932 0.000000160 42 1 -0.000000104 -0.000001320 0.000001270 43 1 0.000000278 -0.000001167 -0.000000790 44 1 -0.000000476 0.000000293 0.000002228 45 1 0.000000187 -0.000000562 -0.000000669 46 1 -0.000000101 0.000000898 -0.000000167 47 1 0.000000051 0.000000063 -0.000000445 48 1 -0.000000203 0.000001546 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000032 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 2.36D-11 DEPred=-4.99D-12 R=-4.74D+00 Trust test=-4.74D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.20851517D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 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 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.591360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798326 2.573594 2 9 0 -3.572330 -1.095911 1.759669 3 9 0 -7.055161 -1.116405 -1.391833 4 8 0 -0.881664 0.251765 -1.296563 5 7 0 -2.100863 2.061814 0.695100 6 7 0 1.546230 -1.029832 0.246297 7 7 0 -1.783322 2.763935 -0.428287 8 7 0 -3.431123 3.812777 0.715481 9 7 0 8.647341 1.037876 -1.643444 10 6 0 -1.568006 -0.225720 -0.156628 11 6 0 -0.895568 -1.586823 0.253542 12 6 0 -1.421191 0.808182 0.996141 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554460 -0.941471 15 6 0 0.474557 -1.415536 0.869727 16 6 0 -3.985491 -0.887742 0.477580 17 6 0 -3.549152 -0.280409 -1.777047 18 6 0 2.658455 -1.001099 1.070193 19 6 0 -5.327562 -1.112582 0.206103 20 6 0 -4.888647 -0.493079 -2.102011 21 6 0 -3.084928 2.704285 1.356080 22 6 0 2.416299 -1.385631 2.367686 23 6 0 -5.756779 -0.905724 -1.099521 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611853 3.799154 -0.368145 26 6 0 5.139249 -0.613999 1.258921 27 6 0 4.010811 -0.107298 -0.819315 28 6 0 6.345899 -0.201150 0.711875 29 6 0 5.213349 0.307423 -1.376611 30 6 0 6.392704 0.264631 -0.614117 31 6 0 7.636225 0.691124 -1.182598 32 1 0 -1.540982 -2.026099 1.019278 33 1 0 -0.359506 1.019333 1.139403 34 1 0 -1.841210 0.425655 1.925555 35 1 0 -0.158879 -2.148439 -1.712442 36 1 0 -1.805015 -2.721179 -1.371821 37 1 0 -0.415315 -3.518360 -0.614481 38 1 0 -1.052802 1.212438 -1.364469 39 1 0 -2.850140 0.033518 -2.542589 40 1 0 -6.007878 -1.435810 0.984256 41 1 0 -5.258277 -0.344627 -3.109981 42 1 0 -3.504668 2.338146 2.282330 43 1 0 3.104593 -1.445430 3.197563 44 1 0 -2.617165 4.566072 -1.130047 45 1 0 5.127244 -0.977087 2.280986 46 1 0 3.098143 -0.075189 -1.402110 47 1 0 7.255161 -0.238595 1.301752 48 1 0 5.246841 0.665970 -2.399672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457585 0.000000 3 F 8.784495 4.697074 0.000000 4 O 4.674963 4.289111 6.324004 0.000000 5 N 5.155359 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149219 4.802185 7 N 6.021777 4.783942 6.616475 2.806757 1.362279 8 N 7.242201 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851587 9.567666 11.047223 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110381 6.392898 2.404876 3.867850 12 C 3.743290 2.972531 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126608 6.419978 2.829399 5.063888 15 C 1.768499 4.155894 7.867706 3.051564 4.330732 16 C 5.261370 1.363008 3.601369 3.752307 3.506996 17 C 6.304471 3.629593 3.624828 2.762166 3.700683 18 C 2.554217 6.269534 10.021438 4.438879 5.672146 19 C 6.561749 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154450 4.703515 21 C 6.040746 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026384 10.193872 5.194647 5.923443 23 C 7.528237 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645592 11.182516 5.224101 6.603761 25 C 7.163260 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489297 6.597836 7.739321 27 C 4.998042 8.070473 11.126626 4.928793 6.659659 28 C 6.106560 10.013477 13.596017 7.515093 8.744660 29 C 6.318789 9.433650 12.350865 6.095793 7.801767 30 C 6.798241 10.333820 13.540945 7.306322 8.779784 31 C 8.226543 11.725278 14.803641 8.529975 10.010766 32 H 2.780858 2.353679 6.086638 3.314587 4.138791 33 H 3.351902 3.896309 7.469962 2.606865 2.077617 34 H 3.478420 2.310727 6.369325 3.366453 2.063602 35 H 4.396068 4.981468 6.980444 2.540936 5.224346 36 H 4.792158 3.946027 5.489967 3.113943 5.218880 37 H 3.806422 4.633745 7.103607 3.859607 5.974480 38 H 5.276016 4.629982 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339895 3.893332 40 H 6.955275 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774821 5.498988 42 H 5.943788 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838933 11.153090 6.242427 6.757207 44 H 8.098457 6.428130 7.214907 4.653271 3.141503 45 H 4.459626 8.715989 12.724779 7.100416 7.999717 46 H 4.926663 7.452109 10.206558 3.994610 5.999561 47 H 6.805867 10.871027 14.588052 8.555677 9.653760 48 H 7.141063 9.908689 12.471241 6.240752 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241514 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474147 4.460143 11.857892 1.542538 14 C 3.050990 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359459 4.739071 12.953579 2.585484 17 C 5.533396 3.768996 4.793829 12.268258 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259846 3.879737 20 C 6.870975 4.801306 5.348180 13.630007 3.857804 21 C 6.051683 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532471 7.996597 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544831 4.347098 24 C 2.462242 6.700523 8.589654 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662782 4.163409 26 C 3.756077 7.885373 9.661415 4.843463 6.865990 27 C 2.839148 6.478338 8.550144 4.846445 5.619287 28 C 4.892883 8.727882 10.568906 3.518430 7.961457 29 C 4.227274 7.475772 9.559877 3.520947 6.910816 30 C 5.089623 8.551518 10.529233 2.596307 7.988908 31 C 6.487794 9.674369 11.654768 1.164033 9.306508 32 H 3.334805 5.009850 6.144705 10.967223 2.150546 33 H 2.937439 2.743818 4.173471 9.426977 2.165717 34 H 4.051308 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283499 6.432211 8.038001 10.195577 3.518495 38 H 3.791742 1.953776 4.091988 9.705724 1.947464 39 H 5.313818 3.614354 5.023481 11.576237 2.721007 40 H 7.600918 6.122091 5.853167 15.093025 4.741139 41 H 7.618098 5.378657 5.937732 14.050917 4.728058 42 H 6.403146 3.239100 2.152896 12.836423 4.033930 43 H 3.363211 7.399814 8.747860 7.766867 5.879751 44 H 7.109313 2.106054 2.153127 11.815280 5.000956 45 H 4.119029 8.312119 9.931728 5.643786 7.164697 46 H 2.457036 5.730415 7.888712 5.664870 4.831857 47 H 5.859346 9.679999 11.443512 3.498818 8.942892 48 H 4.855040 7.596776 9.742362 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457547 4.424165 2.458007 4.874757 5.847801 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717962 8.379650 6.637377 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837553 9.481629 7.716448 5.997691 29 C 6.600336 7.063839 8.354738 6.686945 5.520033 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946677 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776798 3.894177 2.133264 3.661264 4.979686 40 H 5.166475 5.106206 3.433351 5.650709 6.483479 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649762 43 H 4.968757 5.514322 7.241448 5.806995 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384087 6.907966 8.652040 6.940979 4.881739 46 H 4.579951 5.191949 6.236106 4.654901 3.720346 47 H 8.327715 8.744610 10.467183 8.689962 6.895536 48 H 7.060015 7.484278 8.597890 7.016974 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573874 5.043305 22 C 6.693528 7.347580 1.374771 8.044525 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474391 9.299761 9.217416 25 C 4.956726 4.416602 7.272372 5.641807 5.158813 26 C 9.162222 9.209598 2.517896 10.531436 10.576823 27 C 8.138297 7.622352 2.489576 9.448137 8.999694 28 C 10.356830 10.203580 3.790191 11.719906 11.585258 29 C 9.459657 8.791320 3.771811 10.753241 10.159593 30 C 10.498891 10.024469 4.287608 11.829376 11.404247 31 C 11.845392 11.243216 5.719867 13.162129 12.614281 32 H 2.750440 3.860002 4.323019 3.979190 4.826951 33 H 4.150026 4.513186 3.632497 5.486136 5.771246 34 H 2.901653 4.138218 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122719 5.609733 5.026201 36 H 3.396506 3.027141 5.370723 4.181599 3.873809 37 H 4.567155 4.653689 4.315413 5.530941 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677655 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727555 4.830875 7.113644 4.420541 5.399415 43 H 7.614370 8.389061 2.218597 8.953260 9.637653 44 H 5.848152 4.977508 7.979137 6.432625 5.630218 45 H 9.289898 9.603792 2.749820 10.659572 10.943628 46 H 7.373694 6.661023 2.676362 8.640315 8.028282 47 H 11.289504 11.234497 4.665269 12.660538 12.614374 48 H 9.794312 8.868640 4.638838 11.035004 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891065 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934607 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066578 27 C 7.936426 3.785972 9.804173 1.406209 7.702181 28 C 9.889239 4.425659 12.257748 2.431607 9.869660 29 C 9.059467 4.970883 11.040480 2.431449 8.628034 30 C 9.982941 5.237014 12.215371 2.813405 9.676539 31 C 11.200037 6.645679 13.488120 4.245679 10.739939 32 H 4.987358 4.229478 4.849483 5.704778 6.083197 33 H 3.211531 3.872677 6.152168 4.639152 3.882418 34 H 2.657685 4.647862 5.123996 6.047186 4.151559 35 H 6.444107 4.884758 5.766845 4.929724 6.572525 36 H 6.206068 5.795437 4.357346 6.425140 6.646285 37 H 7.052039 4.632482 5.965934 5.385467 7.644049 38 H 3.708980 5.719581 5.165676 5.633062 3.180315 39 H 4.731569 7.338949 3.378339 7.478493 4.354883 40 H 5.081562 8.537164 2.164755 10.008284 6.384890 41 H 5.827951 9.486182 2.145993 9.897100 5.629578 42 H 1.080824 6.995117 5.199193 8.199053 3.155421 43 H 7.676025 1.079824 9.863069 2.953294 8.538014 44 H 3.141000 8.543575 6.308618 8.499100 1.081058 45 H 9.046972 2.742926 11.397142 2.166785 9.472274 46 H 7.318706 4.048893 8.898932 2.148982 6.977368 47 H 10.750857 5.085911 13.248462 3.414307 10.791196 48 H 9.363694 5.911745 11.191079 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737453 4.919914 6.828969 6.155799 7.016891 34 H 7.088870 6.485715 8.300280 7.790062 8.618190 35 H 6.265274 4.727605 7.209811 5.916491 7.067706 36 H 7.719055 6.400114 8.782353 7.643944 8.757384 37 H 6.542028 5.591770 7.647033 6.848307 7.788462 38 H 6.968468 5.261090 7.813463 6.331180 7.543006 39 H 8.871364 7.075461 9.757752 8.151956 9.444712 40 H 11.180754 10.266058 12.418308 11.598642 12.618270 41 H 11.281331 9.550889 12.218186 10.634129 11.930881 42 H 9.191291 8.490161 10.293106 9.670342 10.518881 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628202 8.115849 10.317732 8.917053 9.997316 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631079 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495093 39 H 10.594615 4.317733 4.553258 4.597393 3.562719 40 H 13.977863 4.505866 6.160836 4.659638 6.480032 41 H 13.078830 5.804861 6.626886 6.134028 5.586656 42 H 11.782951 4.949546 3.596887 2.559688 6.876188 43 H 6.654800 5.163669 4.723459 5.438743 5.937392 44 H 10.961296 7.016730 4.777739 5.204024 7.174052 45 H 4.590679 6.867137 5.949229 7.117117 6.727750 46 H 4.607560 5.584860 4.428613 5.976738 3.873353 47 H 2.679847 8.980373 7.719578 9.141898 8.228053 48 H 2.681615 8.062940 6.639356 8.306973 6.133106 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986716 6.178167 6.089541 4.956700 0.000000 41 H 4.538086 6.305108 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711030 43 H 6.827229 5.587349 6.720144 8.402112 9.377418 44 H 7.336353 8.394761 3.707971 4.753273 7.210396 45 H 8.027519 6.749945 7.501755 9.376932 11.219754 46 H 5.571637 4.981985 4.346233 6.057605 9.511344 47 H 9.767189 8.559498 8.845138 10.815272 13.320748 48 H 7.890369 7.263300 6.407478 8.122901 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916974 4.170808 9.359748 0.000000 45 H 11.718429 9.246657 2.269487 10.116206 0.000000 46 H 8.533416 7.937028 4.799437 7.367501 4.300682 47 H 13.268789 11.107432 4.719932 11.245501 2.456074 48 H 10.577493 10.065100 6.354233 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061534772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2532 2057. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2916 1260. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000254 -0.000001058 -0.000000830 2 9 0.000000222 -0.000001098 -0.000000370 3 9 0.000000011 -0.000000010 -0.000000103 4 8 -0.000000045 0.000000573 0.000000215 5 7 -0.000000099 -0.000000599 0.000001008 6 7 0.000000174 0.000000048 -0.000000529 7 7 -0.000000276 0.000000060 0.000001395 8 7 -0.000000305 -0.000000637 0.000001900 9 7 -0.000000042 0.000001565 -0.000000001 10 6 -0.000000005 -0.000000042 -0.000000054 11 6 0.000000179 -0.000000212 -0.000000620 12 6 -0.000000049 -0.000000617 0.000000494 13 6 -0.000000036 -0.000000060 0.000000089 14 6 0.000000158 0.000000358 -0.000001055 15 6 0.000000041 -0.000000414 -0.000000533 16 6 0.000000177 -0.000000570 -0.000000079 17 6 -0.000000058 0.000000479 0.000000075 18 6 0.000000272 -0.000000212 -0.000000560 19 6 0.000000140 -0.000000579 -0.000000142 20 6 -0.000000021 0.000000530 0.000000027 21 6 -0.000000221 -0.000000792 0.000001459 22 6 0.000000215 -0.000000861 -0.000000766 23 6 -0.000000080 -0.000000031 -0.000000103 24 6 0.000000004 0.000000147 -0.000000541 25 6 -0.000000392 -0.000000070 0.000001913 26 6 -0.000000006 -0.000000145 -0.000000483 27 6 0.000000035 0.000000718 -0.000000125 28 6 0.000000144 0.000000269 -0.000000425 29 6 -0.000000154 0.000001077 -0.000000043 30 6 -0.000000028 0.000000888 -0.000000273 31 6 -0.000000389 0.000001116 0.000000105 32 1 0.000000187 -0.000000594 -0.000000800 33 1 -0.000000041 -0.000000555 0.000000517 34 1 0.000000050 -0.000001051 0.000000336 35 1 0.000000095 0.000000750 -0.000000918 36 1 0.000000169 0.000000456 -0.000001092 37 1 0.000000277 0.000000245 -0.000001525 38 1 -0.000000187 0.000000483 0.000000668 39 1 -0.000000173 0.000000876 0.000000209 40 1 0.000000156 -0.000000985 -0.000000297 41 1 -0.000000141 0.000000932 0.000000150 42 1 -0.000000096 -0.000001373 0.000001286 43 1 0.000000291 -0.000001172 -0.000000750 44 1 -0.000000471 0.000000255 0.000002250 45 1 0.000000208 -0.000000599 -0.000000653 46 1 -0.000000044 0.000000924 -0.000000126 47 1 0.000000091 0.000000038 -0.000000427 48 1 -0.000000191 0.000001550 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000039 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -1.82D-11 DEPred=-4.59D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.04191660D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -3.05836 0.00000 0.00000 0.00005 0.00005 -3.05830 D90 0.08416 0.00000 0.00000 0.00005 0.00005 0.08421 D91 0.08752 0.00000 0.00000 0.00006 0.00006 0.08758 D92 -3.05315 0.00000 0.00000 0.00006 0.00006 -3.05310 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.053098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798308 2.573602 2 9 0 -3.572327 -1.095901 1.759672 3 9 0 -7.055159 -1.116418 -1.391829 4 8 0 -0.881663 0.251763 -1.296565 5 7 0 -2.100865 2.061817 0.695090 6 7 0 1.546230 -1.029831 0.246300 7 7 0 -1.783326 2.763934 -0.428300 8 7 0 -3.431128 3.812778 0.715463 9 7 0 8.647341 1.037878 -1.643441 10 6 0 -1.568006 -0.225719 -0.156629 11 6 0 -0.895568 -1.586820 0.253548 12 6 0 -1.421191 0.808187 0.996136 13 6 0 -3.056806 -0.467988 -0.479437 14 6 0 -0.814544 -2.554463 -0.941460 15 6 0 0.474557 -1.415530 0.869733 16 6 0 -3.985490 -0.887740 0.477582 17 6 0 -3.549151 -0.280418 -1.777048 18 6 0 2.658456 -1.001096 1.070196 19 6 0 -5.327560 -1.112583 0.206107 20 6 0 -4.888647 -0.493093 -2.102011 21 6 0 -3.084931 2.704290 1.356067 22 6 0 2.416299 -1.385618 2.367692 23 6 0 -5.756777 -0.905734 -1.099518 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611858 3.799152 -0.368163 26 6 0 5.139260 -0.614056 1.258904 27 6 0 4.010801 -0.107244 -0.819295 28 6 0 6.345910 -0.201206 0.711857 29 6 0 5.213339 0.307478 -1.376590 30 6 0 6.392705 0.264631 -0.614114 31 6 0 7.636225 0.691125 -1.182595 32 1 0 -1.540983 -2.026093 1.019285 33 1 0 -0.359507 1.019341 1.139397 34 1 0 -1.841210 0.425664 1.925551 35 1 0 -0.158877 -2.148446 -1.712433 36 1 0 -1.805013 -2.721184 -1.371810 37 1 0 -0.415313 -3.518361 -0.614465 38 1 0 -1.052803 1.212434 -1.364476 39 1 0 -2.850140 0.033505 -2.542593 40 1 0 -6.007876 -1.435808 0.984261 41 1 0 -5.258277 -0.344647 -3.109981 42 1 0 -3.504671 2.338154 2.282319 43 1 0 3.104592 -1.445407 3.197571 44 1 0 -2.617171 4.566067 -1.130070 45 1 0 5.127262 -0.977192 2.280951 46 1 0 3.098126 -0.075094 -1.402076 47 1 0 7.255180 -0.238695 1.301719 48 1 0 5.246823 0.666067 -2.399636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457581 0.000000 3 F 8.784492 4.697074 0.000000 4 O 4.674962 4.289109 6.324006 0.000000 5 N 5.155356 3.642763 6.245113 2.954563 0.000000 6 N 2.575860 5.338003 8.756418 3.149219 4.802188 7 N 6.021775 4.783939 6.616475 2.806757 1.362279 8 N 7.242198 5.020503 6.470801 4.819633 2.199063 9 N 9.388162 12.862911 15.851587 9.567665 11.047222 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110378 6.392895 2.404876 3.867849 12 C 3.743288 2.972528 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126606 6.419975 2.829400 5.063887 15 C 1.768499 4.155890 7.867703 3.051564 4.330732 16 C 5.261367 1.363008 3.601370 3.752307 3.506994 17 C 6.304470 3.629592 3.624829 2.762169 3.700684 18 C 2.554216 6.269531 10.021436 4.438879 5.672149 19 C 6.561746 2.344075 2.353298 4.887276 4.552745 20 C 7.443157 4.124157 2.363614 4.154452 4.703516 21 C 6.040743 3.852520 6.157228 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194646 5.923443 23 C 7.528234 3.603187 1.347453 5.014516 5.039114 24 C 4.000362 7.645589 11.182515 5.224101 6.603765 25 C 7.163258 5.423259 6.704749 4.054563 2.099989 26 C 4.729097 8.739261 12.489300 6.597846 7.739353 27 C 4.998041 8.070461 11.126622 4.928781 6.659629 28 C 6.106560 10.013481 13.596020 7.515101 8.744688 29 C 6.318788 9.433638 12.350861 6.095782 7.801740 30 C 6.798240 10.333816 13.540945 7.306321 8.779785 31 C 8.226542 11.725273 14.803640 8.529973 10.010766 32 H 2.780860 2.353675 6.086634 3.314587 4.138789 33 H 3.351900 3.896306 7.469962 2.606863 2.077617 34 H 3.478416 2.310724 6.369325 3.366453 2.063602 35 H 4.396069 4.981466 6.980442 2.540938 5.224346 36 H 4.792159 3.946026 5.489964 3.113945 5.218880 37 H 3.806423 4.633743 7.103603 3.859608 5.974480 38 H 5.276016 4.629980 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339898 3.893334 40 H 6.955271 2.578507 2.616222 5.859021 5.251832 41 H 8.399979 5.207719 2.603165 4.774823 5.498990 42 H 5.943783 3.474259 6.167609 4.903225 2.136897 43 H 2.457794 6.838929 11.153088 6.242425 6.757205 44 H 8.098455 6.428127 7.214908 4.653271 3.141503 45 H 4.459626 8.716001 12.724782 7.100432 7.999772 46 H 4.926662 7.452089 10.206550 3.994582 5.999500 47 H 6.805867 10.871036 14.588057 8.555690 9.653804 48 H 7.141061 9.908672 12.471235 6.240734 8.094070 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642116 12.615621 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474145 4.460142 11.857892 1.542538 14 C 3.050988 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359457 4.739069 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268259 2.560017 18 C 1.384441 6.012517 7.770601 6.883893 4.468701 19 C 6.874406 5.290695 5.302366 14.259845 3.879736 20 C 6.870974 4.801307 5.348181 13.630008 3.857804 21 C 6.051685 2.209457 1.326262 12.223755 3.629637 22 C 2.320325 6.532472 7.996598 7.796692 4.857185 23 C 7.427014 5.450258 5.564814 14.544831 4.347098 24 C 2.462242 6.700529 8.589660 5.409709 5.570159 25 C 6.402057 1.327313 1.358541 11.662784 4.163408 26 C 3.756075 7.885408 9.661456 4.843463 6.866000 27 C 2.839150 6.478306 8.550109 4.846444 5.619275 28 C 4.892881 8.727914 10.568943 3.518430 7.961465 29 C 4.227275 7.475744 9.559844 3.520946 6.910806 30 C 5.089623 8.551521 10.529236 2.596307 7.988908 31 C 6.487794 9.674370 11.654769 1.164033 9.306507 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096045 2.198731 35 H 2.827600 5.330975 7.220699 9.365196 2.846585 36 H 4.087760 5.565716 7.049370 11.111077 2.785710 37 H 3.283497 6.432211 8.038000 10.195578 3.518495 38 H 3.791744 1.953775 4.091988 9.705724 1.947463 39 H 5.313819 3.614356 5.023483 11.576239 2.721008 40 H 7.600915 6.122090 5.853165 15.093022 4.741138 41 H 7.618098 5.378659 5.937734 14.050919 4.728058 42 H 6.403147 3.239100 2.152896 12.836421 4.033929 43 H 3.363211 7.399812 8.747857 7.766863 5.879750 44 H 7.109316 2.106054 2.153127 11.815282 5.000955 45 H 4.119025 8.312177 9.931798 5.643786 7.164714 46 H 2.457041 5.730348 7.888642 5.664870 4.831833 47 H 5.859344 9.680048 11.443570 3.498817 8.942905 48 H 4.855043 7.596723 9.742303 3.503369 7.229679 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175929 3.117803 1.398045 3.853121 4.508255 17 C 3.587689 3.661124 1.400493 3.653431 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457545 4.424164 2.458007 4.874755 5.847798 20 C 4.763357 4.828570 2.447246 4.711097 6.200492 21 C 4.941911 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111418 2.804633 5.212385 6.554950 24 C 4.958615 5.569066 7.078228 5.360964 3.596194 25 C 5.686904 3.496408 4.291719 6.627777 6.184760 26 C 6.194849 6.717986 8.379657 6.637361 4.749028 27 C 5.235704 5.800030 7.084964 5.411817 4.131519 28 C 7.387081 7.837573 9.481636 7.716435 5.997690 29 C 6.600338 7.063818 8.354731 6.686959 5.520034 30 C 7.569652 7.996582 9.478825 7.745894 6.328445 31 C 8.946677 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798055 3.772361 39 H 3.776798 3.894179 2.133264 3.661264 4.979686 40 H 5.166473 5.106205 3.433351 5.650706 6.483476 41 H 5.647084 5.736938 3.432412 5.415951 7.060475 42 H 5.131156 2.887205 3.962615 6.447265 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384081 6.908008 8.652052 6.940949 4.881735 46 H 4.579956 5.191901 6.236090 4.654936 3.720349 47 H 8.327712 8.744642 10.467193 8.689941 6.895534 48 H 7.060018 7.484242 8.597878 7.016999 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805972 4.352056 6.840914 4.573873 5.043307 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299759 9.217416 25 C 4.956723 4.416602 7.272377 5.641806 5.158814 26 C 9.162228 9.209604 2.517896 10.531440 10.576828 27 C 8.138288 7.622346 2.489575 9.448129 8.999690 28 C 10.356835 10.203585 3.790191 11.719910 11.585262 29 C 9.459648 8.791315 3.771810 10.753235 10.159590 30 C 10.498889 10.024470 4.287608 11.829374 11.404248 31 C 11.845390 11.243217 5.719866 13.162127 12.614282 32 H 2.750436 3.859999 4.323019 3.979186 4.826948 33 H 4.150025 4.513187 3.632500 5.486135 5.771246 34 H 2.901652 4.138219 4.797319 4.180590 5.133443 35 H 4.585685 3.871390 4.122717 5.609732 5.026200 36 H 3.396505 3.027139 5.370721 4.181597 3.873807 37 H 4.567154 4.653688 4.315410 5.530938 5.601406 38 H 4.050254 2.937785 4.959917 5.113314 4.262215 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677653 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727554 4.830876 7.113646 4.420540 5.399416 43 H 7.614367 8.389060 2.218597 8.953257 9.637651 44 H 5.848149 4.977508 7.979142 6.432623 5.630219 45 H 9.289908 9.603801 2.749819 10.659579 10.943634 46 H 7.373677 6.661010 2.676362 8.640302 8.028273 47 H 11.289513 11.234506 4.665268 12.660545 12.614381 48 H 9.794300 8.868631 4.638837 11.034993 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808635 2.546141 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934613 0.000000 26 C 8.868944 3.039611 11.152168 1.406588 9.066619 27 C 7.936394 3.785969 9.804168 1.406209 7.702147 28 C 9.889270 4.425659 12.257751 2.431607 9.869696 29 C 9.059437 4.970881 11.040476 2.431449 8.628002 30 C 9.982942 5.237012 12.215371 2.813405 9.676543 31 C 11.200037 6.645678 13.488120 4.245679 10.739941 32 H 4.987356 4.229479 4.849479 5.704779 6.083195 33 H 3.211532 3.872678 6.152168 4.639155 3.882419 34 H 2.657685 4.647861 5.123996 6.047187 4.151559 35 H 6.444108 4.884758 5.766843 4.929722 6.572526 36 H 6.206067 5.795437 4.357344 6.425138 6.646284 37 H 7.052038 4.632481 5.965931 5.385463 7.644048 38 H 3.708979 5.719582 5.165676 5.633065 3.180315 39 H 4.731571 7.338950 3.378339 7.478495 4.354885 40 H 5.081561 8.537161 2.164755 10.008282 6.384888 41 H 5.827953 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995116 5.199193 8.199056 3.155421 43 H 7.676022 1.079824 9.863066 2.953293 8.538012 44 H 3.141000 8.543577 6.308618 8.499107 1.081058 45 H 9.047035 2.742929 11.397148 2.166785 9.472341 46 H 7.318642 4.048890 8.898922 2.148982 6.977297 47 H 10.750907 5.085912 13.248468 3.414307 10.791253 48 H 9.363642 5.911742 11.191072 3.414182 8.700688 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101099 7.537018 8.417768 33 H 5.737482 4.919885 6.828993 6.155774 7.016891 34 H 7.088892 6.485692 8.300298 7.790043 8.618189 35 H 6.265257 4.727623 7.209797 5.916507 7.067706 36 H 7.719039 6.400129 8.782340 7.643957 8.757384 37 H 6.542001 5.591794 7.647011 6.848329 7.788462 38 H 6.968488 5.261070 7.813481 6.331163 7.543007 39 H 8.871371 7.075456 9.757759 8.151952 9.444714 40 H 11.180757 10.266050 12.418311 11.598635 12.618268 41 H 11.281334 9.550886 12.218190 10.634127 11.930882 42 H 9.191325 8.490130 10.293135 9.670313 10.518881 43 H 2.930776 4.329793 4.270005 5.333138 5.316470 44 H 9.628244 8.115814 10.317771 8.917020 9.997321 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977616 2.631077 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774249 38 H 8.706552 4.050764 2.605249 3.473452 3.495095 39 H 10.594617 4.317731 4.553260 4.597395 3.562719 40 H 13.977861 4.505862 6.160835 4.659637 6.480030 41 H 13.078831 5.804858 6.626887 6.134029 5.586654 42 H 11.782949 4.949543 3.596887 2.559688 6.876188 43 H 6.654797 5.163670 4.723456 5.438740 5.937392 44 H 10.961299 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867131 5.949279 7.117156 6.727720 46 H 4.607560 5.584865 4.428555 5.976696 3.873394 47 H 2.679847 8.980370 7.719615 9.141928 8.228031 48 H 2.681615 8.062944 6.639315 8.306940 6.133134 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718242 2.451174 0.000000 40 H 4.986714 6.178164 6.089540 4.956700 0.000000 41 H 4.538083 6.305106 4.812204 2.502809 4.302947 42 H 6.468261 7.227327 4.536299 5.386983 4.711028 43 H 6.827230 5.587351 6.720143 8.402112 9.377414 44 H 7.336352 8.394760 3.707971 4.753274 7.210393 45 H 8.027491 6.749898 7.501787 9.376941 11.219761 46 H 5.571668 4.982035 4.346188 6.057594 9.511331 47 H 9.767170 8.559465 8.845165 10.815282 13.320754 48 H 7.890393 7.263337 6.407446 8.122893 11.938882 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916976 4.170808 9.359747 0.000000 45 H 11.718434 9.246718 2.269496 10.116276 0.000000 46 H 8.533409 7.936968 4.799432 7.367427 4.300682 47 H 13.268795 11.107480 4.719935 11.245561 2.456075 48 H 10.577489 10.065050 6.354227 8.869284 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064536070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3157 2910. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000319 -0.000001142 -0.000000798 2 9 0.000000127 -0.000001137 -0.000000153 3 9 0.000000019 0.000000000 -0.000000103 4 8 -0.000000154 0.000000423 0.000000174 5 7 -0.000000229 -0.000000382 0.000001188 6 7 -0.000000002 -0.000000016 -0.000000470 7 7 -0.000000271 -0.000000012 0.000001351 8 7 -0.000000324 -0.000000621 0.000001990 9 7 -0.000000329 0.000001459 0.000000142 10 6 0.000000008 -0.000000109 0.000000125 11 6 0.000000108 -0.000000174 -0.000000641 12 6 0.000000001 -0.000000536 0.000000454 13 6 0.000000058 -0.000000058 -0.000000151 14 6 0.000000189 0.000000331 -0.000001097 15 6 0.000000312 -0.000000276 -0.000000713 16 6 0.000000004 -0.000000584 -0.000000232 17 6 -0.000000093 0.000000489 0.000000128 18 6 -0.000000030 -0.000000284 -0.000000507 19 6 0.000000047 -0.000000564 -0.000000245 20 6 -0.000000140 0.000000486 0.000000121 21 6 -0.000000122 -0.000001010 0.000001351 22 6 0.000000258 -0.000000864 -0.000000634 23 6 0.000000157 -0.000000001 -0.000000031 24 6 0.000000130 0.000000084 -0.000000268 25 6 -0.000000344 -0.000000077 0.000001900 26 6 0.000000321 -0.000000067 -0.000000503 27 6 -0.000000121 0.000000758 -0.000000371 28 6 -0.000000073 0.000000234 -0.000000388 29 6 0.000000033 0.000001094 -0.000000087 30 6 -0.000000039 0.000000816 -0.000000059 31 6 0.000000024 0.000001277 -0.000000135 32 1 0.000000276 -0.000000609 -0.000000785 33 1 -0.000000044 -0.000000542 0.000000527 34 1 0.000000051 -0.000001019 0.000000322 35 1 0.000000095 0.000000766 -0.000000919 36 1 0.000000159 0.000000455 -0.000001099 37 1 0.000000270 0.000000225 -0.000001527 38 1 -0.000000183 0.000000564 0.000000622 39 1 -0.000000101 0.000000908 0.000000200 40 1 0.000000190 -0.000000983 -0.000000299 41 1 -0.000000133 0.000000933 0.000000164 42 1 -0.000000110 -0.000001311 0.000001275 43 1 0.000000285 -0.000001170 -0.000000790 44 1 -0.000000478 0.000000294 0.000002231 45 1 0.000000173 -0.000000554 -0.000000660 46 1 -0.000000118 0.000000889 -0.000000175 47 1 0.000000036 0.000000070 -0.000000449 48 1 -0.000000209 0.000001547 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.50D-11 DEPred=-1.05D-11 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.42614612D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 0.00000 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0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.149525D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798328 2.573593 2 9 0 -3.572330 -1.095911 1.759669 3 9 0 -7.055161 -1.116403 -1.391833 4 8 0 -0.881664 0.251765 -1.296563 5 7 0 -2.100862 2.061814 0.695100 6 7 0 1.546229 -1.029832 0.246297 7 7 0 -1.783322 2.763934 -0.428286 8 7 0 -3.431122 3.812777 0.715481 9 7 0 8.647340 1.037877 -1.643444 10 6 0 -1.568006 -0.225721 -0.156628 11 6 0 -0.895568 -1.586824 0.253542 12 6 0 -1.421190 0.808181 0.996141 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554460 -0.941471 15 6 0 0.474557 -1.415536 0.869727 16 6 0 -3.985492 -0.887742 0.477580 17 6 0 -3.549152 -0.280409 -1.777047 18 6 0 2.658455 -1.001100 1.070193 19 6 0 -5.327563 -1.112581 0.206103 20 6 0 -4.888647 -0.493078 -2.102011 21 6 0 -3.084927 2.704285 1.356080 22 6 0 2.416300 -1.385633 2.367686 23 6 0 -5.756779 -0.905723 -1.099521 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611852 3.799154 -0.368145 26 6 0 5.139249 -0.613997 1.258922 27 6 0 4.010811 -0.107299 -0.819316 28 6 0 6.345898 -0.201148 0.711875 29 6 0 5.213349 0.307422 -1.376611 30 6 0 6.392704 0.264632 -0.614117 31 6 0 7.636225 0.691125 -1.182598 32 1 0 -1.540982 -2.026100 1.019278 33 1 0 -0.359506 1.019333 1.139404 34 1 0 -1.841210 0.425655 1.925555 35 1 0 -0.158879 -2.148440 -1.712442 36 1 0 -1.805015 -2.721179 -1.371821 37 1 0 -0.415315 -3.518361 -0.614481 38 1 0 -1.052802 1.212437 -1.364469 39 1 0 -2.850140 0.033518 -2.542589 40 1 0 -6.007879 -1.435809 0.984255 41 1 0 -5.258277 -0.344626 -3.109981 42 1 0 -3.504668 2.338146 2.282330 43 1 0 3.104594 -1.445432 3.197563 44 1 0 -2.617164 4.566072 -1.130047 45 1 0 5.127243 -0.977083 2.280987 46 1 0 3.098143 -0.075191 -1.402111 47 1 0 7.255160 -0.238591 1.301753 48 1 0 5.246841 0.665967 -2.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674964 4.289111 6.324004 0.000000 5 N 5.155360 3.642767 6.245113 2.954563 0.000000 6 N 2.575860 5.338007 8.756420 3.149218 4.802185 7 N 6.021778 4.783943 6.616475 2.806757 1.362279 8 N 7.242203 5.020506 6.470800 4.819633 2.199063 9 N 9.388164 12.862915 15.851587 9.567666 11.047221 10 C 3.913739 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110381 6.392898 2.404876 3.867850 12 C 3.743292 2.972532 6.414677 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126609 6.419978 2.829399 5.063888 15 C 1.768499 4.155894 7.867706 3.051564 4.330733 16 C 5.261371 1.363008 3.601369 3.752307 3.506996 17 C 6.304472 3.629593 3.624828 2.762166 3.700683 18 C 2.554216 6.269534 10.021438 4.438879 5.672146 19 C 6.561750 2.344075 2.353298 4.887275 4.552746 20 C 7.443159 4.124157 2.363614 4.154450 4.703515 21 C 6.040748 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026385 10.193873 5.194647 5.923443 23 C 7.528237 3.603187 1.347453 5.014514 5.039113 24 C 4.000363 7.645592 11.182516 5.224100 6.603760 25 C 7.163261 5.423262 6.704748 4.054563 2.099989 26 C 4.729097 8.739256 12.489297 6.597836 7.739320 27 C 4.998042 8.070474 11.126626 4.928793 6.659659 28 C 6.106560 10.013477 13.596017 7.515092 8.744658 29 C 6.318789 9.433650 12.350864 6.095793 7.801767 30 C 6.798241 10.333821 13.540945 7.306321 8.779783 31 C 8.226543 11.725278 14.803640 8.529974 10.010764 32 H 2.780858 2.353679 6.086639 3.314587 4.138791 33 H 3.351903 3.896309 7.469962 2.606865 2.077617 34 H 3.478422 2.310727 6.369325 3.366453 2.063602 35 H 4.396068 4.981468 6.980444 2.540936 5.224346 36 H 4.792158 3.946027 5.489967 3.113942 5.218880 37 H 3.806421 4.633746 7.103607 3.859607 5.974481 38 H 5.276017 4.629982 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339895 3.893332 40 H 6.955276 2.578506 2.616222 5.859020 5.251833 41 H 8.399981 5.207719 2.603164 4.774820 5.498987 42 H 5.943789 3.474262 6.167608 4.903225 2.136897 43 H 2.457794 6.838934 11.153091 6.242427 6.757208 44 H 8.098458 6.428130 7.214907 4.653272 3.141503 45 H 4.459626 8.715989 12.724779 7.100416 7.999715 46 H 4.926664 7.452110 10.206558 3.994610 5.999562 47 H 6.805867 10.871027 14.588052 8.555676 9.653758 48 H 7.141063 9.908689 12.471241 6.240752 8.094118 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263520 0.000000 9 N 7.633631 10.642114 12.615619 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474147 4.460143 11.857892 1.542539 14 C 3.050990 5.430212 7.080513 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577040 16 C 5.538377 4.359460 4.739072 12.953579 2.585484 17 C 5.533395 3.768996 4.793829 12.268258 2.560016 18 C 1.384441 6.012512 7.770597 6.883894 4.468700 19 C 6.874408 5.290696 5.302368 14.259846 3.879737 20 C 6.870975 4.801305 5.348180 13.630007 3.857804 21 C 6.051683 2.209457 1.326262 12.223754 3.629637 22 C 2.320325 6.532471 7.996598 7.796694 4.857185 23 C 7.427015 5.450257 5.564814 14.544830 4.347098 24 C 2.462242 6.700523 8.589653 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662780 4.163409 26 C 3.756077 7.885371 9.661413 4.843462 6.865989 27 C 2.839148 6.478337 8.550144 4.846444 5.619287 28 C 4.892883 8.727880 10.568904 3.518430 7.961456 29 C 4.227274 7.475772 9.559876 3.520946 6.910816 30 C 5.089623 8.551517 10.529232 2.596307 7.988908 31 C 6.487794 9.674367 11.654766 1.164033 9.306508 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937438 2.743818 4.173471 9.426976 2.165717 34 H 4.051308 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330974 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283500 6.432211 8.038001 10.195578 3.518495 38 H 3.791741 1.953776 4.091988 9.705723 1.947464 39 H 5.313818 3.614353 5.023481 11.576236 2.721007 40 H 7.600918 6.122091 5.853167 15.093024 4.741139 41 H 7.618098 5.378657 5.937731 14.050916 4.728058 42 H 6.403146 3.239100 2.152896 12.836421 4.033930 43 H 3.363211 7.399815 8.747861 7.766867 5.879752 44 H 7.109312 2.106054 2.153127 11.815278 5.000956 45 H 4.119030 8.312116 9.931726 5.643785 7.164697 46 H 2.457036 5.730416 7.888713 5.664870 4.831857 47 H 5.859346 9.679997 11.443509 3.498817 8.942891 48 H 4.855040 7.596776 9.742363 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117804 1.398046 3.853122 4.508257 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457548 4.424165 2.458007 4.874758 5.847801 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091763 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686905 3.496408 4.291721 6.627777 6.184759 26 C 6.194852 6.717961 8.379650 6.637378 4.749029 27 C 5.235702 5.800054 7.084972 5.411801 4.131518 28 C 7.387083 7.837552 9.481629 7.716449 5.997691 29 C 6.600336 7.063839 8.354738 6.686945 5.520033 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946677 9.316511 10.778631 9.055798 7.742063 32 H 1.093561 2.836906 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776798 3.894177 2.133264 3.661264 4.979686 40 H 5.166476 5.106207 3.433351 5.650709 6.483480 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649763 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094932 7.347583 7.024064 45 H 6.384087 6.907965 8.652040 6.940980 4.881739 46 H 4.579951 5.191949 6.236107 4.654901 3.720346 47 H 8.327715 8.744609 10.467183 8.689963 6.895536 48 H 7.060014 7.484278 8.597890 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573874 5.043305 22 C 6.693529 7.347580 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846107 1.474392 9.299761 9.217416 25 C 4.956726 4.416602 7.272372 5.641807 5.158813 26 C 9.162222 9.209597 2.517896 10.531436 10.576823 27 C 8.138297 7.622352 2.489576 9.448137 8.999694 28 C 10.356830 10.203579 3.790191 11.719906 11.585258 29 C 9.459657 8.791320 3.771811 10.753242 10.159593 30 C 10.498891 10.024469 4.287609 11.829376 11.404247 31 C 11.845392 11.243215 5.719867 13.162128 12.614281 32 H 2.750440 3.860002 4.323019 3.979191 4.826952 33 H 4.150026 4.513186 3.632496 5.486136 5.771246 34 H 2.901653 4.138218 4.797318 4.180591 5.133443 35 H 4.585686 3.871390 4.122720 5.609733 5.026201 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567156 4.653689 4.315414 5.530941 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830875 7.113644 4.420541 5.399415 43 H 7.614370 8.389061 2.218597 8.953261 9.637653 44 H 5.848152 4.977508 7.979137 6.432625 5.630218 45 H 9.289898 9.603792 2.749821 10.659572 10.943628 46 H 7.373694 6.661023 2.676363 8.640315 8.028282 47 H 11.289504 11.234496 4.665269 12.660538 12.614374 48 H 9.794313 8.868640 4.638838 11.035004 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118683 8.891065 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706255 7.934606 0.000000 26 C 8.868907 3.039610 11.152164 1.406588 9.066576 27 C 7.936426 3.785972 9.804173 1.406210 7.702181 28 C 9.889237 4.425659 12.257747 2.431607 9.869658 29 C 9.059467 4.970883 11.040480 2.431450 8.628033 30 C 9.982940 5.237014 12.215371 2.813406 9.676537 31 C 11.200036 6.645679 13.488119 4.245679 10.739937 32 H 4.987358 4.229478 4.849484 5.704778 6.083197 33 H 3.211531 3.872678 6.152168 4.639152 3.882418 34 H 2.657685 4.647863 5.123996 6.047185 4.151559 35 H 6.444107 4.884758 5.766845 4.929725 6.572525 36 H 6.206068 5.795437 4.357346 6.425140 6.646285 37 H 7.052039 4.632482 5.965934 5.385467 7.644049 38 H 3.708980 5.719581 5.165675 5.633061 3.180315 39 H 4.731568 7.338949 3.378339 7.478493 4.354883 40 H 5.081562 8.537165 2.164755 10.008285 6.384891 41 H 5.827950 9.486183 2.145993 9.897100 5.629578 42 H 1.080824 6.995118 5.199193 8.199053 3.155421 43 H 7.676027 1.079824 9.863069 2.953294 8.538015 44 H 3.141000 8.543576 6.308618 8.499099 1.081058 45 H 9.046970 2.742926 11.397143 2.166785 9.472272 46 H 7.318707 4.048893 8.898932 2.148983 6.977369 47 H 10.750854 5.085911 13.248461 3.414307 10.791193 48 H 9.363695 5.911746 11.191079 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737452 4.919914 6.828968 6.155799 7.016890 34 H 7.088870 6.485715 8.300279 7.790062 8.618190 35 H 6.265275 4.727604 7.209812 5.916491 7.067706 36 H 7.719055 6.400114 8.782353 7.643944 8.757384 37 H 6.542029 5.591770 7.647034 6.848308 7.788463 38 H 6.968467 5.261090 7.813462 6.331180 7.543005 39 H 8.871363 7.075460 9.757752 8.151955 9.444712 40 H 11.180754 10.266058 12.418309 11.598642 12.618270 41 H 11.281330 9.550888 12.218186 10.634129 11.930880 42 H 9.191290 8.490161 10.293105 9.670342 10.518880 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628200 8.115849 10.317730 8.917052 9.997314 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977617 2.631079 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903082 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495093 39 H 10.594615 4.317733 4.553258 4.597393 3.562719 40 H 13.977863 4.505867 6.160837 4.659638 6.480032 41 H 13.078829 5.804861 6.626886 6.134028 5.586656 42 H 11.782950 4.949546 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723460 5.438745 5.937392 44 H 10.961293 7.016730 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949227 7.117116 6.727751 46 H 4.607560 5.584859 4.428614 5.976739 3.873352 47 H 2.679847 8.980373 7.719577 9.141897 8.228053 48 H 2.681615 8.062939 6.639356 8.306973 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451171 0.000000 40 H 4.986716 6.178167 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386981 4.711030 43 H 6.827229 5.587349 6.720144 8.402112 9.377419 44 H 7.336353 8.394761 3.707971 4.753273 7.210396 45 H 8.027520 6.749947 7.501753 9.376931 11.219754 46 H 5.571636 4.981984 4.346234 6.057605 9.511344 47 H 9.767190 8.559499 8.845137 10.815271 13.320748 48 H 7.890368 7.263300 6.407478 8.122900 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670428 0.000000 44 H 5.916974 4.170808 9.359749 0.000000 45 H 11.718429 9.246656 2.269487 10.116203 0.000000 46 H 8.533416 7.937029 4.799437 7.367502 4.300682 47 H 13.268788 11.107430 4.719932 11.245497 2.456074 48 H 10.577492 10.065100 6.354233 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061211682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2430 667. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000001058 -0.000000808 2 9 0.000000238 -0.000001095 -0.000000408 3 9 0.000000020 -0.000000008 -0.000000100 4 8 -0.000000036 0.000000599 0.000000223 5 7 -0.000000085 -0.000000618 0.000000950 6 7 0.000000236 0.000000081 -0.000000539 7 7 -0.000000287 0.000000065 0.000001433 8 7 -0.000000313 -0.000000629 0.000001891 9 7 -0.000000033 0.000001570 -0.000000006 10 6 0.000000012 -0.000000024 -0.000000088 11 6 0.000000168 -0.000000217 -0.000000619 12 6 -0.000000057 -0.000000610 0.000000513 13 6 -0.000000045 -0.000000067 0.000000143 14 6 0.000000150 0.000000363 -0.000001044 15 6 0.000000004 -0.000000437 -0.000000516 16 6 0.000000189 -0.000000571 -0.000000046 17 6 -0.000000061 0.000000479 0.000000048 18 6 0.000000297 -0.000000218 -0.000000574 19 6 0.000000163 -0.000000579 -0.000000130 20 6 -0.000000004 0.000000537 0.000000014 21 6 -0.000000224 -0.000000793 0.000001504 22 6 0.000000211 -0.000000847 -0.000000802 23 6 -0.000000127 -0.000000040 -0.000000112 24 6 -0.000000013 0.000000153 -0.000000566 25 6 -0.000000375 -0.000000073 0.000001880 26 6 -0.000000076 -0.000000156 -0.000000489 27 6 0.000000045 0.000000701 -0.000000067 28 6 0.000000168 0.000000260 -0.000000388 29 6 -0.000000228 0.000001075 -0.000000067 30 6 -0.000000082 0.000000872 -0.000000261 31 6 -0.000000309 0.000001141 0.000000073 32 1 0.000000166 -0.000000593 -0.000000798 33 1 -0.000000047 -0.000000564 0.000000514 34 1 0.000000051 -0.000001060 0.000000338 35 1 0.000000103 0.000000752 -0.000000925 36 1 0.000000167 0.000000457 -0.000001091 37 1 0.000000281 0.000000247 -0.000001522 38 1 -0.000000186 0.000000470 0.000000669 39 1 -0.000000182 0.000000874 0.000000208 40 1 0.000000152 -0.000000985 -0.000000298 41 1 -0.000000139 0.000000933 0.000000149 42 1 -0.000000095 -0.000001384 0.000001287 43 1 0.000000283 -0.000001173 -0.000000750 44 1 -0.000000471 0.000000254 0.000002251 45 1 0.000000212 -0.000000592 -0.000000655 46 1 -0.000000027 0.000000918 -0.000000123 47 1 0.000000114 0.000000048 -0.000000418 48 1 -0.000000178 0.000001544 0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000045 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 2.41D-11 DEPred=-1.15D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.15452574D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.514559D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798313 2.573599 2 9 0 -3.572325 -1.095904 1.759671 3 9 0 -7.055160 -1.116415 -1.391827 4 8 0 -0.881663 0.251764 -1.296566 5 7 0 -2.100865 2.061816 0.695092 6 7 0 1.546230 -1.029831 0.246299 7 7 0 -1.783325 2.763934 -0.428297 8 7 0 -3.431127 3.812777 0.715468 9 7 0 8.647342 1.037877 -1.643441 10 6 0 -1.568006 -0.225719 -0.156630 11 6 0 -0.895568 -1.586821 0.253545 12 6 0 -1.421191 0.808186 0.996137 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554461 -0.941464 15 6 0 0.474557 -1.415531 0.869730 16 6 0 -3.985489 -0.887741 0.477582 17 6 0 -3.549152 -0.280415 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327560 -1.112583 0.206107 20 6 0 -4.888648 -0.493089 -2.102010 21 6 0 -3.084930 2.704288 1.356070 22 6 0 2.416299 -1.385622 2.367690 23 6 0 -5.756778 -0.905731 -1.099517 24 6 0 3.951663 -0.572755 0.506309 25 6 0 -2.611857 3.799153 -0.368158 26 6 0 5.139256 -0.614040 1.258909 27 6 0 4.010805 -0.107261 -0.819301 28 6 0 6.345907 -0.201190 0.711863 29 6 0 5.213343 0.307461 -1.376596 30 6 0 6.392705 0.264630 -0.614114 31 6 0 7.636226 0.691124 -1.182595 32 1 0 -1.540983 -2.026094 1.019282 33 1 0 -0.359507 1.019339 1.139398 34 1 0 -1.841209 0.425662 1.925551 35 1 0 -0.158877 -2.148443 -1.712437 36 1 0 -1.805013 -2.721182 -1.371814 37 1 0 -0.415314 -3.518360 -0.614471 38 1 0 -1.052803 1.212436 -1.364474 39 1 0 -2.850142 0.033509 -2.542592 40 1 0 -6.007875 -1.435809 0.984262 41 1 0 -5.258279 -0.344641 -3.109980 42 1 0 -3.504670 2.338152 2.282322 43 1 0 3.104592 -1.445414 3.197568 44 1 0 -2.617171 4.566068 -1.130064 45 1 0 5.127256 -0.977161 2.280962 46 1 0 3.098132 -0.075122 -1.402086 47 1 0 7.255174 -0.238666 1.301730 48 1 0 5.246830 0.666038 -2.399646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457579 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674963 4.289109 6.324006 0.000000 5 N 5.155357 3.642763 6.245113 2.954563 0.000000 6 N 2.575860 5.338002 8.756419 3.149220 4.802187 7 N 6.021775 4.783939 6.616475 2.806757 1.362279 8 N 7.242198 5.020503 6.470800 4.819633 2.199063 9 N 9.388163 12.862910 15.851589 9.567666 11.047223 10 C 3.913737 2.906326 5.694551 1.413687 2.498437 11 C 2.854354 3.110377 6.392895 2.404876 3.867849 12 C 3.743288 2.972528 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126606 6.419976 2.829400 5.063887 15 C 1.768499 4.155889 7.867704 3.051565 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506994 17 C 6.304470 3.629592 3.624829 2.762169 3.700684 18 C 2.554217 6.269529 10.021436 4.438880 5.672149 19 C 6.561745 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154452 4.703515 21 C 6.040743 3.852520 6.157227 4.231517 1.348350 22 C 1.725421 6.026379 10.193870 5.194647 5.923443 23 C 7.528233 3.603187 1.347453 5.014516 5.039113 24 C 4.000363 7.645587 11.182516 5.224101 6.603764 25 C 7.163259 5.423259 6.704748 4.054562 2.099989 26 C 4.729097 8.739257 12.489299 6.597844 7.739344 27 C 4.998041 8.070463 11.126624 4.928785 6.659639 28 C 6.106560 10.013478 13.596019 7.515100 8.744680 29 C 6.318788 9.433640 12.350863 6.095786 7.801749 30 C 6.798240 10.333816 13.540946 7.306322 8.779785 31 C 8.226542 11.725273 14.803642 8.529974 10.010766 32 H 2.780859 2.353674 6.086634 3.314587 4.138789 33 H 3.351901 3.896305 7.469961 2.606864 2.077617 34 H 3.478416 2.310723 6.369324 3.366453 2.063602 35 H 4.396069 4.981466 6.980444 2.540938 5.224346 36 H 4.792159 3.946026 5.489965 3.113944 5.218879 37 H 3.806423 4.633742 7.103604 3.859608 5.974480 38 H 5.276016 4.629980 6.438369 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339899 3.893334 40 H 6.955269 2.578507 2.616222 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774823 5.498989 42 H 5.943783 3.474260 6.167608 4.903225 2.136897 43 H 2.457794 6.838927 11.153087 6.242426 6.757206 44 H 8.098455 6.428127 7.214907 4.653271 3.141503 45 H 4.459626 8.715995 12.724781 7.100428 7.999756 46 H 4.926662 7.452094 10.206554 3.994591 5.999519 47 H 6.805867 10.871031 14.588056 8.555687 9.653791 48 H 7.141061 9.908676 12.471239 6.240740 8.094085 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642118 12.615623 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983151 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474145 4.460142 11.857892 1.542538 14 C 3.050989 5.430212 7.080513 10.145194 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359457 4.739069 12.953577 2.585483 17 C 5.533397 3.768997 4.793828 12.268261 2.560017 18 C 1.384441 6.012517 7.770601 6.883893 4.468701 19 C 6.874406 5.290695 5.302366 14.259845 3.879736 20 C 6.870975 4.801306 5.348180 13.630010 3.857804 21 C 6.051685 2.209457 1.326262 12.223756 3.629637 22 C 2.320325 6.532473 7.996598 7.796693 4.857185 23 C 7.427015 5.450257 5.564813 14.544832 4.347098 24 C 2.462241 6.700528 8.589659 5.409709 5.570159 25 C 6.402057 1.327313 1.358541 11.662785 4.163408 26 C 3.756075 7.885399 9.661445 4.843463 6.865997 27 C 2.839149 6.478317 8.550121 4.846444 5.619279 28 C 4.892882 8.727906 10.568933 3.518430 7.961463 29 C 4.227275 7.475754 9.559856 3.520946 6.910810 30 C 5.089623 8.551522 10.529237 2.596307 7.988908 31 C 6.487794 9.674371 11.654771 1.164033 9.306508 32 H 3.334805 5.009848 6.144702 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426975 2.165717 34 H 4.051308 3.318353 3.932518 11.096045 2.198730 35 H 2.827601 5.330975 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049370 11.111077 2.785710 37 H 3.283497 6.432211 8.038000 10.195578 3.518495 38 H 3.791744 1.953775 4.091988 9.705725 1.947463 39 H 5.313821 3.614355 5.023482 11.576241 2.721009 40 H 7.600915 6.122090 5.853165 15.093022 4.741138 41 H 7.618099 5.378659 5.937732 14.050921 4.728058 42 H 6.403147 3.239100 2.152896 12.836422 4.033929 43 H 3.363211 7.399814 8.747858 7.766864 5.879751 44 H 7.109316 2.106054 2.153127 11.815285 5.000954 45 H 4.119026 8.312161 9.931778 5.643786 7.164709 46 H 2.457039 5.730369 7.888664 5.664870 4.831841 47 H 5.859345 9.680035 11.443554 3.498818 8.942901 48 H 4.855042 7.596741 9.742322 3.503369 7.229684 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117803 1.398045 3.853121 4.508254 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457545 4.424163 2.458007 4.874755 5.847798 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665135 6.171529 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111418 2.804633 5.212386 6.554950 24 C 4.958616 5.569066 7.078228 5.360965 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184759 26 C 6.194850 6.717979 8.379655 6.637366 4.749028 27 C 5.235703 5.800037 7.084967 5.411812 4.131519 28 C 7.387082 7.837567 9.481634 7.716439 5.997690 29 C 6.600337 7.063825 8.354734 6.686955 5.520034 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946677 9.316511 10.778632 9.055798 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260863 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798055 3.772361 39 H 3.776799 3.894179 2.133264 3.661264 4.979687 40 H 5.166472 5.106205 3.433351 5.650706 6.483475 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131156 2.887205 3.962615 6.447265 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094930 7.347583 7.024065 45 H 6.384083 6.907995 8.652048 6.940958 4.881737 46 H 4.579954 5.191915 6.236095 4.654925 3.720348 47 H 8.327713 8.744632 10.467191 8.689947 6.895535 48 H 7.060017 7.484253 8.597882 7.016991 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805972 4.352055 6.840913 4.573873 5.043306 22 C 6.693525 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846108 1.474391 9.299759 9.217417 25 C 4.956724 4.416601 7.272376 5.641806 5.158813 26 C 9.162225 9.209603 2.517896 10.531438 10.576827 27 C 8.138291 7.622350 2.489575 9.448132 8.999693 28 C 10.356832 10.203585 3.790191 11.719908 11.585262 29 C 9.459651 8.791319 3.771810 10.753237 10.159593 30 C 10.498889 10.024471 4.287608 11.829374 11.404249 31 C 11.845390 11.243218 5.719866 13.162127 12.614284 32 H 2.750436 3.859999 4.323019 3.979186 4.826948 33 H 4.150024 4.513187 3.632499 5.486135 5.771246 34 H 2.901651 4.138219 4.797318 4.180589 5.133443 35 H 4.585685 3.871391 4.122718 5.609732 5.026201 36 H 3.396505 3.027140 5.370722 4.181598 3.873808 37 H 4.567154 4.653689 4.315411 5.530938 5.601407 38 H 4.050255 2.937786 4.959917 5.113315 4.262216 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727554 4.830875 7.113645 4.420539 5.399415 43 H 7.614366 8.389060 2.218597 8.953256 9.637652 44 H 5.848149 4.977507 7.979142 6.432623 5.630218 45 H 9.289903 9.603800 2.749819 10.659575 10.943633 46 H 7.373682 6.661016 2.676362 8.640306 8.028278 47 H 11.289510 11.234504 4.665268 12.660542 12.614380 48 H 9.794303 8.868636 4.638837 11.034997 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808634 2.546142 9.845983 0.000000 25 C 2.096542 7.723283 5.706255 7.934613 0.000000 26 C 8.868934 3.039611 11.152167 1.406588 9.066608 27 C 7.936404 3.785970 9.804170 1.406209 7.702159 28 C 9.889262 4.425659 12.257751 2.431607 9.869687 29 C 9.059447 4.970881 11.040478 2.431449 8.628014 30 C 9.982942 5.237012 12.215372 2.813405 9.676543 31 C 11.200038 6.645678 13.488121 4.245679 10.739943 32 H 4.987356 4.229478 4.849479 5.704779 6.083195 33 H 3.211532 3.872678 6.152168 4.639154 3.882419 34 H 2.657685 4.647860 5.123995 6.047186 4.151559 35 H 6.444108 4.884758 5.766845 4.929723 6.572526 36 H 6.206067 5.795437 4.357344 6.425139 6.646284 37 H 7.052038 4.632482 5.965932 5.385464 7.644048 38 H 3.708979 5.719582 5.165677 5.633065 3.180314 39 H 4.731570 7.338951 3.378339 7.478496 4.354884 40 H 5.081560 8.537159 2.164755 10.008282 6.384888 41 H 5.827952 9.486182 2.145993 9.897102 5.629579 42 H 1.080824 6.995116 5.199192 8.199055 3.155421 43 H 7.676023 1.079824 9.863066 2.953293 8.538014 44 H 3.141000 8.543577 6.308617 8.499106 1.081058 45 H 9.047016 2.742928 11.397146 2.166785 9.472323 46 H 7.318662 4.048891 8.898926 2.148982 6.977320 47 H 10.750893 5.085911 13.248466 3.414307 10.791238 48 H 9.363658 5.911743 11.191076 3.414182 8.700708 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737474 4.919894 6.828986 6.155782 7.016891 34 H 7.088885 6.485699 8.300292 7.790048 8.618189 35 H 6.265262 4.727617 7.209801 5.916503 7.067706 36 H 7.719044 6.400125 8.782344 7.643953 8.757384 37 H 6.542009 5.591787 7.647018 6.848322 7.788462 38 H 6.968483 5.261077 7.813477 6.331170 7.543008 39 H 8.871371 7.075460 9.757760 8.151956 9.444716 40 H 11.180755 10.266052 12.418309 11.598636 12.618268 41 H 11.281335 9.550889 12.218191 10.634130 11.930884 42 H 9.191315 8.490139 10.293127 9.670322 10.518881 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628234 8.115827 10.317762 8.917032 9.997322 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977616 2.631077 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903081 1.774249 38 H 8.706553 4.050764 2.605249 3.473452 3.495095 39 H 10.594620 4.317731 4.553260 4.597394 3.562721 40 H 13.977861 4.505861 6.160835 4.659636 6.480031 41 H 13.078834 5.804858 6.626887 6.134029 5.586656 42 H 11.782950 4.949543 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438740 5.937392 44 H 10.961301 7.016728 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949265 7.117144 6.727729 46 H 4.607560 5.584863 4.428572 5.976709 3.873382 47 H 2.679847 8.980371 7.719604 9.141918 8.228038 48 H 2.681615 8.062942 6.639327 8.306949 6.133125 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718243 2.451175 0.000000 40 H 4.986715 6.178164 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812204 2.502809 4.302947 42 H 6.468261 7.227327 4.536299 5.386983 4.711027 43 H 6.827229 5.587350 6.720144 8.402113 9.377413 44 H 7.336352 8.394760 3.707971 4.753273 7.210394 45 H 8.027499 6.749912 7.501778 9.376940 11.219756 46 H 5.571659 4.982020 4.346203 6.057600 9.511335 47 H 9.767176 8.559475 8.845158 10.815281 13.320751 48 H 7.890386 7.263326 6.407457 8.122898 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718433 9.246699 2.269493 10.116257 0.000000 46 H 8.533414 7.936986 4.799433 7.367451 4.300682 47 H 13.268795 11.107465 4.719934 11.245545 2.456075 48 H 10.577493 10.065065 6.354228 8.869306 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064254353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2801 2552. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2835 2641. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001138 -0.000000808 2 9 0.000000119 -0.000001145 -0.000000121 3 9 0.000000033 0.000000002 -0.000000097 4 8 -0.000000168 0.000000407 0.000000200 5 7 -0.000000205 -0.000000432 0.000001203 6 7 -0.000000059 -0.000000024 -0.000000472 7 7 -0.000000282 0.000000011 0.000001366 8 7 -0.000000291 -0.000000644 0.000001973 9 7 -0.000000323 0.000001460 0.000000138 10 6 0.000000001 -0.000000116 0.000000110 11 6 0.000000139 -0.000000187 -0.000000630 12 6 -0.000000005 -0.000000549 0.000000459 13 6 0.000000060 -0.000000051 -0.000000159 14 6 0.000000194 0.000000349 -0.000001086 15 6 0.000000310 -0.000000279 -0.000000734 16 6 0.000000007 -0.000000570 -0.000000293 17 6 -0.000000082 0.000000483 0.000000157 18 6 -0.000000006 -0.000000288 -0.000000534 19 6 0.000000049 -0.000000566 -0.000000236 20 6 -0.000000122 0.000000487 0.000000125 21 6 -0.000000150 -0.000000969 0.000001357 22 6 0.000000256 -0.000000859 -0.000000609 23 6 0.000000131 -0.000000006 -0.000000040 24 6 0.000000146 0.000000095 -0.000000285 25 6 -0.000000375 -0.000000033 0.000001883 26 6 0.000000268 -0.000000077 -0.000000498 27 6 -0.000000122 0.000000744 -0.000000332 28 6 -0.000000059 0.000000224 -0.000000346 29 6 -0.000000013 0.000001095 -0.000000113 30 6 -0.000000040 0.000000823 -0.000000079 31 6 0.000000049 0.000001285 -0.000000139 32 1 0.000000283 -0.000000608 -0.000000797 33 1 -0.000000033 -0.000000536 0.000000530 34 1 0.000000063 -0.000001014 0.000000317 35 1 0.000000090 0.000000759 -0.000000917 36 1 0.000000165 0.000000456 -0.000001096 37 1 0.000000270 0.000000233 -0.000001532 38 1 -0.000000192 0.000000557 0.000000621 39 1 -0.000000104 0.000000910 0.000000200 40 1 0.000000184 -0.000000984 -0.000000300 41 1 -0.000000134 0.000000932 0.000000164 42 1 -0.000000100 -0.000001321 0.000001267 43 1 0.000000287 -0.000001167 -0.000000780 44 1 -0.000000475 0.000000292 0.000002230 45 1 0.000000182 -0.000000558 -0.000000671 46 1 -0.000000115 0.000000894 -0.000000174 47 1 0.000000053 0.000000068 -0.000000450 48 1 -0.000000199 0.000001553 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000047 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -3.87D-11 DEPred=-6.51D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.42547119D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.260228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798327 2.573594 2 9 0 -3.572331 -1.095911 1.759669 3 9 0 -7.055161 -1.116403 -1.391835 4 8 0 -0.881664 0.251765 -1.296563 5 7 0 -2.100862 2.061813 0.695101 6 7 0 1.546229 -1.029833 0.246297 7 7 0 -1.783321 2.763934 -0.428285 8 7 0 -3.431121 3.812777 0.715482 9 7 0 8.647340 1.037877 -1.643445 10 6 0 -1.568007 -0.225721 -0.156628 11 6 0 -0.895568 -1.586824 0.253542 12 6 0 -1.421190 0.808181 0.996142 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554460 -0.941471 15 6 0 0.474557 -1.415537 0.869727 16 6 0 -3.985492 -0.887742 0.477579 17 6 0 -3.549151 -0.280408 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327563 -1.112581 0.206102 20 6 0 -4.888647 -0.493078 -2.102011 21 6 0 -3.084927 2.704285 1.356081 22 6 0 2.416299 -1.385632 2.367686 23 6 0 -5.756779 -0.905723 -1.099522 24 6 0 3.951662 -0.572755 0.506307 25 6 0 -2.611851 3.799155 -0.368143 26 6 0 5.139248 -0.613995 1.258922 27 6 0 4.010811 -0.107302 -0.819317 28 6 0 6.345898 -0.201146 0.711875 29 6 0 5.213349 0.307419 -1.376613 30 6 0 6.392704 0.264631 -0.614117 31 6 0 7.636224 0.691124 -1.182599 32 1 0 -1.540982 -2.026100 1.019278 33 1 0 -0.359506 1.019332 1.139404 34 1 0 -1.841210 0.425655 1.925555 35 1 0 -0.158879 -2.148439 -1.712442 36 1 0 -1.805015 -2.721179 -1.371821 37 1 0 -0.415315 -3.518361 -0.614481 38 1 0 -1.052802 1.212437 -1.364468 39 1 0 -2.850139 0.033519 -2.542589 40 1 0 -6.007879 -1.435809 0.984254 41 1 0 -5.258277 -0.344625 -3.109981 42 1 0 -3.504668 2.338146 2.282331 43 1 0 3.104594 -1.445431 3.197563 44 1 0 -2.617163 4.566073 -1.130046 45 1 0 5.127242 -0.977078 2.280989 46 1 0 3.098144 -0.075196 -1.402113 47 1 0 7.255159 -0.238586 1.301754 48 1 0 5.246841 0.665963 -2.399675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457587 0.000000 3 F 8.784496 4.697074 0.000000 4 O 4.674963 4.289111 6.324004 0.000000 5 N 5.155360 3.642767 6.245113 2.954563 0.000000 6 N 2.575860 5.338007 8.756420 3.149218 4.802185 7 N 6.021777 4.783943 6.616475 2.806757 1.362279 8 N 7.242202 5.020507 6.470801 4.819633 2.199063 9 N 9.388164 12.862916 15.851586 9.567666 11.047221 10 C 3.913738 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110382 6.392898 2.404876 3.867850 12 C 3.743291 2.972532 6.414677 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948433 14 C 3.922587 4.126609 6.419978 2.829398 5.063888 15 C 1.768499 4.155895 7.867706 3.051564 4.330732 16 C 5.261371 1.363008 3.601369 3.752306 3.506996 17 C 6.304471 3.629593 3.624828 2.762166 3.700683 18 C 2.554216 6.269535 10.021438 4.438879 5.672145 19 C 6.561750 2.344075 2.353298 4.887275 4.552746 20 C 7.443159 4.124157 2.363614 4.154449 4.703515 21 C 6.040747 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026385 10.193873 5.194646 5.923442 23 C 7.528238 3.603187 1.347453 5.014513 5.039114 24 C 4.000363 7.645593 11.182516 5.224100 6.603760 25 C 7.163261 5.423263 6.704749 4.054563 2.099989 26 C 4.729097 8.739256 12.489297 6.597835 7.739318 27 C 4.998042 8.070475 11.126626 4.928794 6.659660 28 C 6.106560 10.013478 13.596017 7.515092 8.744656 29 C 6.318789 9.433651 12.350864 6.095793 7.801768 30 C 6.798241 10.333821 13.540944 7.306321 8.779783 31 C 8.226543 11.725278 14.803640 8.529974 10.010764 32 H 2.780858 2.353680 6.086640 3.314587 4.138791 33 H 3.351902 3.896310 7.469962 2.606865 2.077617 34 H 3.478421 2.310728 6.369325 3.366453 2.063602 35 H 4.396068 4.981468 6.980444 2.540936 5.224346 36 H 4.792158 3.946027 5.489967 3.113942 5.218880 37 H 3.806422 4.633746 7.103607 3.859607 5.974481 38 H 5.276016 4.629982 6.438367 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339894 3.893332 40 H 6.955276 2.578506 2.616222 5.859020 5.251834 41 H 8.399981 5.207719 2.603164 4.774820 5.498988 42 H 5.943789 3.474263 6.167609 4.903225 2.136897 43 H 2.457794 6.838935 11.153091 6.242427 6.757207 44 H 8.098457 6.428131 7.214908 4.653272 3.141503 45 H 4.459626 8.715989 12.724779 7.100414 7.999712 46 H 4.926664 7.452111 10.206558 3.994611 5.999565 47 H 6.805867 10.871027 14.588051 8.555676 9.653756 48 H 7.141063 9.908690 12.471240 6.240753 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642114 12.615619 0.000000 10 C 3.241513 3.009684 4.532244 10.400030 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411315 1.555437 13 C 4.693645 3.474147 4.460144 11.857892 1.542539 14 C 3.050990 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538377 4.359460 4.739072 12.953579 2.585484 17 C 5.533395 3.768997 4.793829 12.268257 2.560016 18 C 1.384441 6.012512 7.770597 6.883894 4.468700 19 C 6.874408 5.290697 5.302369 14.259846 3.879737 20 C 6.870975 4.801306 5.348181 13.630006 3.857804 21 C 6.051683 2.209456 1.326262 12.223754 3.629637 22 C 2.320325 6.532470 7.996597 7.796694 4.857185 23 C 7.427015 5.450258 5.564815 14.544830 4.347098 24 C 2.462242 6.700522 8.589653 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662780 4.163409 26 C 3.756077 7.885369 9.661411 4.843462 6.865989 27 C 2.839148 6.478339 8.550145 4.846444 5.619287 28 C 4.892883 8.727878 10.568902 3.518430 7.961456 29 C 4.227274 7.475773 9.559878 3.520947 6.910816 30 C 5.089623 8.551516 10.529231 2.596307 7.988908 31 C 6.487794 9.674367 11.654766 1.164033 9.306508 32 H 3.334805 5.009850 6.144705 10.967222 2.150546 33 H 2.937438 2.743818 4.173471 9.426976 2.165717 34 H 4.051308 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330974 7.220698 9.365195 2.846585 36 H 4.087762 5.565717 7.049371 11.111076 2.785710 37 H 3.283499 6.432211 8.038002 10.195577 3.518495 38 H 3.791741 1.953776 4.091988 9.705723 1.947464 39 H 5.313817 3.614354 5.023481 11.576235 2.721007 40 H 7.600918 6.122092 5.853168 15.093025 4.741139 41 H 7.618098 5.378657 5.937732 14.050915 4.728058 42 H 6.403146 3.239100 2.152896 12.836422 4.033930 43 H 3.363211 7.399814 8.747860 7.766867 5.879752 44 H 7.109312 2.106054 2.153127 11.815277 5.000956 45 H 4.119030 8.312113 9.931722 5.643785 7.164696 46 H 2.457036 5.730419 7.888716 5.664870 4.831858 47 H 5.859346 9.679994 11.443507 3.498817 8.942890 48 H 4.855040 7.596779 9.742365 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117805 1.398046 3.853122 4.508258 17 C 3.587690 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463462 5.945568 4.303656 2.231895 19 C 4.457548 4.424165 2.458007 4.874758 5.847801 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091763 5.111418 2.804633 5.212387 6.554952 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686905 3.496408 4.291721 6.627777 6.184759 26 C 6.194852 6.717960 8.379650 6.637379 4.749029 27 C 5.235701 5.800055 7.084972 5.411800 4.131518 28 C 7.387083 7.837551 9.481629 7.716450 5.997691 29 C 6.600336 7.063840 8.354738 6.686944 5.520033 30 C 7.569652 7.996582 9.478825 7.745895 6.328445 31 C 8.946677 9.316511 10.778631 9.055798 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798054 3.772360 39 H 3.776798 3.894176 2.133264 3.661264 4.979685 40 H 5.166476 5.106207 3.433351 5.650709 6.483480 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649763 43 H 4.968757 5.514322 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024064 45 H 6.384088 6.907963 8.652039 6.940981 4.881740 46 H 4.579951 5.191952 6.236107 4.654899 3.720346 47 H 8.327715 8.744607 10.467182 8.689963 6.895536 48 H 7.060014 7.484280 8.597891 7.016972 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573875 5.043306 22 C 6.693529 7.347580 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846106 1.474392 9.299761 9.217415 25 C 4.956727 4.416602 7.272371 5.641808 5.158814 26 C 9.162222 9.209597 2.517896 10.531436 10.576823 27 C 8.138298 7.622352 2.489576 9.448137 8.999693 28 C 10.356830 10.203578 3.790191 11.719906 11.585257 29 C 9.459657 8.791320 3.771811 10.753242 10.159593 30 C 10.498891 10.024468 4.287609 11.829376 11.404246 31 C 11.845392 11.243215 5.719867 13.162128 12.614280 32 H 2.750441 3.860002 4.323019 3.979192 4.826952 33 H 4.150026 4.513186 3.632496 5.486137 5.771246 34 H 2.901653 4.138218 4.797318 4.180592 5.133443 35 H 4.585686 3.871390 4.122720 5.609733 5.026200 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567156 4.653689 4.315413 5.530941 5.601409 38 H 4.050255 2.937783 4.959914 5.113314 4.262213 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727556 4.830875 7.113644 4.420542 5.399415 43 H 7.614371 8.389061 2.218597 8.953261 9.637653 44 H 5.848152 4.977509 7.979136 6.432626 5.630219 45 H 9.289897 9.603791 2.749821 10.659572 10.943627 46 H 7.373695 6.661023 2.676363 8.640316 8.028282 47 H 11.289504 11.234495 4.665269 12.660537 12.614373 48 H 9.794313 8.868640 4.638838 11.035004 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118684 8.891066 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706256 7.934605 0.000000 26 C 8.868905 3.039610 11.152164 1.406588 9.066574 27 C 7.936427 3.785972 9.804173 1.406209 7.702182 28 C 9.889236 4.425659 12.257747 2.431607 9.869656 29 C 9.059468 4.970883 11.040480 2.431450 8.628034 30 C 9.982939 5.237014 12.215370 2.813406 9.676537 31 C 11.200036 6.645679 13.488119 4.245679 10.739937 32 H 4.987358 4.229478 4.849484 5.704778 6.083198 33 H 3.211531 3.872677 6.152169 4.639151 3.882418 34 H 2.657685 4.647862 5.123996 6.047185 4.151559 35 H 6.444107 4.884758 5.766844 4.929725 6.572525 36 H 6.206068 5.795437 4.357346 6.425140 6.646285 37 H 7.052039 4.632483 5.965934 5.385467 7.644049 38 H 3.708980 5.719581 5.165675 5.633061 3.180315 39 H 4.731568 7.338948 3.378339 7.478492 4.354883 40 H 5.081563 8.537165 2.164755 10.008285 6.384891 41 H 5.827951 9.486182 2.145993 9.897099 5.629579 42 H 1.080824 6.995117 5.199193 8.199053 3.155421 43 H 7.676026 1.079824 9.863069 2.953294 8.538014 44 H 3.141000 8.543574 6.308619 8.499098 1.081058 45 H 9.046967 2.742926 11.397142 2.166785 9.472268 46 H 7.318710 4.048893 8.898932 2.148983 6.977372 47 H 10.750852 5.085911 13.248461 3.414307 10.791190 48 H 9.363697 5.911746 11.191079 3.414182 8.700750 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737451 4.919915 6.828967 6.155800 7.016890 34 H 7.088869 6.485716 8.300279 7.790063 8.618190 35 H 6.265276 4.727603 7.209812 5.916490 7.067706 36 H 7.719056 6.400113 8.782354 7.643943 8.757384 37 H 6.542030 5.591768 7.647034 6.848306 7.788463 38 H 6.968466 5.261091 7.813461 6.331181 7.543004 39 H 8.871362 7.075460 9.757750 8.151954 9.444711 40 H 11.180755 10.266059 12.418309 11.598642 12.618271 41 H 11.281330 9.550888 12.218185 10.634128 11.930879 42 H 9.191289 8.490163 10.293103 9.670343 10.518881 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628197 8.115850 10.317727 8.917053 9.997314 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332534 3.268788 0.000000 34 H 9.977618 2.631079 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103286 2.482567 4.865171 4.903083 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495093 39 H 10.594614 4.317733 4.553258 4.597393 3.562719 40 H 13.977864 4.505867 6.160837 4.659639 6.480032 41 H 13.078828 5.804862 6.626885 6.134029 5.586655 42 H 11.782950 4.949546 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723459 5.438744 5.937392 44 H 10.961293 7.016730 4.777739 5.204024 7.174052 45 H 4.590678 6.867138 5.949225 7.117114 6.727753 46 H 4.607560 5.584859 4.428616 5.976741 3.873350 47 H 2.679847 8.980373 7.719575 9.141896 8.228054 48 H 2.681615 8.062939 6.639358 8.306975 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170385 4.718243 2.451171 0.000000 40 H 4.986716 6.178167 6.089540 4.956700 0.000000 41 H 4.538086 6.305109 4.812201 2.502809 4.302947 42 H 6.468262 7.227330 4.536300 5.386981 4.711030 43 H 6.827229 5.587349 6.720143 8.402111 9.377419 44 H 7.336354 8.394761 3.707972 4.753273 7.210397 45 H 8.027521 6.749948 7.501752 9.376930 11.219754 46 H 5.571635 4.981982 4.346236 6.057605 9.511345 47 H 9.767191 8.559500 8.845135 10.815270 13.320748 48 H 7.890367 7.263298 6.407479 8.122900 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670427 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718428 9.246653 2.269487 10.116199 0.000000 46 H 8.533415 7.937031 4.799437 7.367505 4.300682 47 H 13.268787 11.107428 4.719932 11.245494 2.456074 48 H 10.577491 10.065103 6.354233 8.869350 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061150270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2263 2129. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000262 -0.000001054 -0.000000785 2 9 0.000000262 -0.000001092 -0.000000379 3 9 0.000000021 -0.000000010 -0.000000101 4 8 -0.000000015 0.000000606 0.000000208 5 7 -0.000000126 -0.000000555 0.000000952 6 7 0.000000249 0.000000062 -0.000000527 7 7 -0.000000258 0.000000048 0.000001389 8 7 -0.000000350 -0.000000629 0.000001935 9 7 -0.000000129 0.000001535 0.000000038 10 6 -0.000000012 -0.000000031 -0.000000077 11 6 0.000000154 -0.000000214 -0.000000642 12 6 -0.000000072 -0.000000621 0.000000494 13 6 -0.000000023 -0.000000062 0.000000154 14 6 0.000000149 0.000000358 -0.000001052 15 6 0.000000056 -0.000000413 -0.000000527 16 6 0.000000164 -0.000000570 -0.000000075 17 6 -0.000000073 0.000000481 0.000000042 18 6 0.000000251 -0.000000210 -0.000000564 19 6 0.000000142 -0.000000578 -0.000000152 20 6 -0.000000030 0.000000529 0.000000027 21 6 -0.000000213 -0.000000816 0.000001505 22 6 0.000000235 -0.000000853 -0.000000808 23 6 -0.000000094 -0.000000035 -0.000000099 24 6 0.000000015 0.000000143 -0.000000517 25 6 -0.000000337 -0.000000126 0.000001891 26 6 -0.000000137 -0.000000168 -0.000000490 27 6 -0.000000028 0.000000672 -0.000000028 28 6 0.000000118 0.000000181 -0.000000187 29 6 -0.000000379 0.000001083 -0.000000174 30 6 -0.000000151 0.000000846 -0.000000213 31 6 0.000000075 0.000001275 -0.000000107 32 1 0.000000159 -0.000000600 -0.000000786 33 1 -0.000000035 -0.000000561 0.000000515 34 1 0.000000041 -0.000001063 0.000000350 35 1 0.000000099 0.000000752 -0.000000918 36 1 0.000000164 0.000000456 -0.000001093 37 1 0.000000279 0.000000245 -0.000001520 38 1 -0.000000178 0.000000492 0.000000664 39 1 -0.000000181 0.000000871 0.000000206 40 1 0.000000160 -0.000000984 -0.000000298 41 1 -0.000000137 0.000000933 0.000000147 42 1 -0.000000099 -0.000001371 0.000001283 43 1 0.000000267 -0.000001173 -0.000000770 44 1 -0.000000474 0.000000261 0.000002244 45 1 0.000000225 -0.000000594 -0.000000681 46 1 -0.000000025 0.000000935 -0.000000128 47 1 0.000000164 0.000000044 -0.000000422 48 1 -0.000000158 0.000001579 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000058 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= 1.77D-11 DEPred=-7.26D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.20046029D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 -0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 0.00000 0.00000 0.00000 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-0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.805844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798304 2.573605 2 9 0 -3.572326 -1.095900 1.759673 3 9 0 -7.055158 -1.116422 -1.391829 4 8 0 -0.881662 0.251763 -1.296565 5 7 0 -2.100866 2.061818 0.695088 6 7 0 1.546230 -1.029831 0.246301 7 7 0 -1.783327 2.763934 -0.428302 8 7 0 -3.431130 3.812778 0.715459 9 7 0 8.647342 1.037877 -1.643442 10 6 0 -1.568006 -0.225719 -0.156629 11 6 0 -0.895567 -1.586819 0.253549 12 6 0 -1.421192 0.808189 0.996135 13 6 0 -3.056805 -0.467988 -0.479437 14 6 0 -0.814544 -2.554463 -0.941457 15 6 0 0.474557 -1.415528 0.869734 16 6 0 -3.985489 -0.887740 0.477582 17 6 0 -3.549151 -0.280420 -1.777048 18 6 0 2.658456 -1.001095 1.070197 19 6 0 -5.327559 -1.112584 0.206107 20 6 0 -4.888646 -0.493096 -2.102011 21 6 0 -3.084933 2.704291 1.356064 22 6 0 2.416299 -1.385615 2.367694 23 6 0 -5.756777 -0.905736 -1.099518 24 6 0 3.951664 -0.572755 0.506310 25 6 0 -2.611860 3.799152 -0.368167 26 6 0 5.139262 -0.614069 1.258900 27 6 0 4.010800 -0.107233 -0.819291 28 6 0 6.345912 -0.201219 0.711854 29 6 0 5.213337 0.307489 -1.376586 30 6 0 6.392705 0.264630 -0.614114 31 6 0 7.636226 0.691124 -1.182595 32 1 0 -1.540983 -2.026090 1.019287 33 1 0 -0.359508 1.019343 1.139397 34 1 0 -1.841210 0.425666 1.925551 35 1 0 -0.158877 -2.148446 -1.712431 36 1 0 -1.805013 -2.721185 -1.371807 37 1 0 -0.415313 -3.518361 -0.614462 38 1 0 -1.052803 1.212434 -1.364477 39 1 0 -2.850140 0.033502 -2.542593 40 1 0 -6.007875 -1.435809 0.984262 41 1 0 -5.258276 -0.344651 -3.109982 42 1 0 -3.504672 2.338156 2.282317 43 1 0 3.104592 -1.445402 3.197572 44 1 0 -2.617174 4.566065 -1.130074 45 1 0 5.127266 -0.977215 2.280944 46 1 0 3.098123 -0.075074 -1.402068 47 1 0 7.255184 -0.238717 1.301712 48 1 0 5.246820 0.666087 -2.399629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457580 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674962 4.289109 6.324007 0.000000 5 N 5.155356 3.642762 6.245113 2.954563 0.000000 6 N 2.575861 5.338003 8.756418 3.149219 4.802189 7 N 6.021774 4.783938 6.616475 2.806756 1.362279 8 N 7.242197 5.020502 6.470800 4.819633 2.199063 9 N 9.388163 12.862911 15.851588 9.567665 11.047224 10 C 3.913737 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110377 6.392895 2.404877 3.867849 12 C 3.743287 2.972528 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126605 6.419974 2.829401 5.063887 15 C 1.768499 4.155889 7.867703 3.051564 4.330732 16 C 5.261367 1.363008 3.601369 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762169 3.700685 18 C 2.554216 6.269530 10.021436 4.438879 5.672151 19 C 6.561745 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154453 4.703516 21 C 6.040742 3.852519 6.157228 4.231517 1.348350 22 C 1.725421 6.026380 10.193870 5.194646 5.923444 23 C 7.528234 3.603187 1.347453 5.014516 5.039114 24 C 4.000362 7.645588 11.182515 5.224101 6.603767 25 C 7.163257 5.423258 6.704748 4.054562 2.099989 26 C 4.729097 8.739262 12.489300 6.597848 7.739362 27 C 4.998041 8.070459 11.126621 4.928778 6.659624 28 C 6.106560 10.013482 13.596021 7.515103 8.744695 29 C 6.318788 9.433636 12.350860 6.095780 7.801736 30 C 6.798240 10.333816 13.540945 7.306321 8.779787 31 C 8.226542 11.725274 14.803641 8.529974 10.010768 32 H 2.780860 2.353674 6.086633 3.314588 4.138789 33 H 3.351899 3.896305 7.469962 2.606863 2.077618 34 H 3.478415 2.310723 6.369325 3.366453 2.063602 35 H 4.396069 4.981465 6.980441 2.540938 5.224347 36 H 4.792160 3.946025 5.489963 3.113945 5.218879 37 H 3.806424 4.633742 7.103602 3.859609 5.974480 38 H 5.276015 4.629979 6.438369 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339899 3.893335 40 H 6.955270 2.578507 2.616222 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774824 5.498990 42 H 5.943782 3.474258 6.167609 4.903225 2.136897 43 H 2.457794 6.838928 11.153087 6.242424 6.757205 44 H 8.098454 6.428126 7.214907 4.653271 3.141503 45 H 4.459626 8.716003 12.724783 7.100435 7.999785 46 H 4.926662 7.452085 10.206548 3.994576 5.999488 47 H 6.805867 10.871038 14.588058 8.555693 9.653815 48 H 7.141061 9.908669 12.471234 6.240730 8.094062 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633632 10.642119 12.615624 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983151 10.077437 1.572582 12 C 3.570177 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474145 4.460141 11.857892 1.542538 14 C 3.050988 5.430212 7.080512 10.145194 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359457 4.739068 12.953577 2.585483 17 C 5.533396 3.768997 4.793829 12.268260 2.560017 18 C 1.384441 6.012518 7.770603 6.883894 4.468701 19 C 6.874405 5.290694 5.302365 14.259845 3.879736 20 C 6.870974 4.801307 5.348181 13.630009 3.857804 21 C 6.051686 2.209457 1.326262 12.223757 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857185 23 C 7.427014 5.450257 5.564814 14.544831 4.347098 24 C 2.462241 6.700531 8.589662 5.409710 5.570159 25 C 6.402059 1.327313 1.358541 11.662787 4.163407 26 C 3.756074 7.885417 9.661466 4.843463 6.866002 27 C 2.839150 6.478300 8.550103 4.846445 5.619273 28 C 4.892881 8.727922 10.568952 3.518431 7.961467 29 C 4.227276 7.475739 9.559839 3.520947 6.910804 30 C 5.089623 8.551523 10.529238 2.596307 7.988908 31 C 6.487795 9.674373 11.654772 1.164033 9.306508 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426976 2.165716 34 H 4.051309 3.318353 3.932518 11.096046 2.198731 35 H 2.827600 5.330976 7.220699 9.365197 2.846585 36 H 4.087760 5.565716 7.049370 11.111078 2.785710 37 H 3.283496 6.432211 8.038000 10.195578 3.518495 38 H 3.791745 1.953775 4.091988 9.705725 1.947463 39 H 5.313820 3.614356 5.023483 11.576240 2.721009 40 H 7.600915 6.122089 5.853164 15.093023 4.741138 41 H 7.618098 5.378659 5.937734 14.050920 4.728058 42 H 6.403148 3.239100 2.152896 12.836423 4.033929 43 H 3.363211 7.399812 8.747857 7.766863 5.879750 44 H 7.109318 2.106054 2.153128 11.815286 5.000954 45 H 4.119024 8.312190 9.931814 5.643787 7.164718 46 H 2.457041 5.730334 7.888628 5.664870 4.831828 47 H 5.859344 9.680059 11.443584 3.498818 8.942908 48 H 4.855044 7.596713 9.742292 3.503369 7.229676 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117802 1.398045 3.853120 4.508254 17 C 3.587688 3.661124 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457544 4.424163 2.458007 4.874754 5.847797 20 C 4.763357 4.828570 2.447246 4.711096 6.200492 21 C 4.941911 2.548094 3.665135 6.171528 5.466205 22 C 3.934279 4.628205 6.237232 4.770223 2.452578 23 C 5.091760 5.111418 2.804633 5.212384 6.554949 24 C 4.958615 5.569068 7.078228 5.360963 3.596194 25 C 5.686904 3.496408 4.291718 6.627777 6.184760 26 C 6.194848 6.717992 8.379659 6.637357 4.749027 27 C 5.235704 5.800026 7.084962 5.411820 4.131519 28 C 7.387081 7.837578 9.481637 7.716432 5.997690 29 C 6.600338 7.063815 8.354729 6.686961 5.520034 30 C 7.569652 7.996584 9.478825 7.745894 6.328445 31 C 8.946678 9.316512 10.778632 9.055799 7.742063 32 H 1.093561 2.836904 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761004 3.798055 3.772361 39 H 3.776799 3.894179 2.133264 3.661263 4.979687 40 H 5.166472 5.106205 3.433351 5.650705 6.483476 41 H 5.647083 5.736938 3.432412 5.415951 7.060474 42 H 5.131155 2.887205 3.962615 6.447265 5.649761 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384080 6.908018 8.652055 6.940943 4.881735 46 H 4.579957 5.191891 6.236086 4.654943 3.720349 47 H 8.327712 8.744649 10.467196 8.689937 6.895534 48 H 7.060019 7.484236 8.597875 7.017004 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033401 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805971 4.352056 6.840915 4.573873 5.043307 22 C 6.693526 7.347580 1.374771 8.044523 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846108 1.474391 9.299759 9.217416 25 C 4.956723 4.416602 7.272378 5.641805 5.158814 26 C 9.162229 9.209605 2.517895 10.531441 10.576829 27 C 8.138286 7.622345 2.489575 9.448128 8.999689 28 C 10.356836 10.203587 3.790191 11.719911 11.585264 29 C 9.459647 8.791314 3.771810 10.753233 10.159589 30 C 10.498889 10.024470 4.287608 11.829374 11.404248 31 C 11.845390 11.243217 5.719866 13.162127 12.614283 32 H 2.750436 3.859999 4.323019 3.979185 4.826947 33 H 4.150024 4.513187 3.632501 5.486135 5.771247 34 H 2.901651 4.138219 4.797320 4.180590 5.133443 35 H 4.585684 3.871389 4.122717 5.609731 5.026199 36 H 3.396504 3.027139 5.370721 4.181596 3.873806 37 H 4.567153 4.653688 4.315409 5.530937 5.601405 38 H 4.050254 2.937785 4.959918 5.113315 4.262216 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727553 4.830876 7.113647 4.420540 5.399416 43 H 7.614367 8.389060 2.218597 8.953257 9.637651 44 H 5.848148 4.977508 7.979144 6.432622 5.630219 45 H 9.289910 9.603803 2.749819 10.659580 10.943636 46 H 7.373674 6.661008 2.676362 8.640299 8.028271 47 H 11.289515 11.234508 4.665268 12.660546 12.614383 48 H 9.794297 8.868629 4.638838 11.034991 10.205879 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891063 0.000000 24 C 7.808637 2.546141 9.845983 0.000000 25 C 2.096542 7.723284 5.706255 7.934615 0.000000 26 C 8.868953 3.039611 11.152169 1.406588 9.066629 27 C 7.936388 3.785969 9.804166 1.406209 7.702141 28 C 9.889279 4.425659 12.257752 2.431607 9.869706 29 C 9.059433 4.970880 11.040475 2.431449 8.627997 30 C 9.982944 5.237012 12.215371 2.813405 9.676545 31 C 11.200040 6.645678 13.488120 4.245679 10.739944 32 H 4.987355 4.229479 4.849478 5.704779 6.083194 33 H 3.211532 3.872678 6.152168 4.639157 3.882419 34 H 2.657685 4.647861 5.123996 6.047188 4.151559 35 H 6.444108 4.884758 5.766843 4.929722 6.572526 36 H 6.206067 5.795437 4.357342 6.425138 6.646284 37 H 7.052038 4.632481 5.965930 5.385462 7.644048 38 H 3.708980 5.719582 5.165677 5.633066 3.180314 39 H 4.731572 7.338950 3.378339 7.478495 4.354885 40 H 5.081560 8.537160 2.164755 10.008282 6.384888 41 H 5.827953 9.486182 2.145993 9.897100 5.629580 42 H 1.080824 6.995117 5.199193 8.199058 3.155421 43 H 7.676022 1.079824 9.863066 2.953292 8.538012 44 H 3.141000 8.543578 6.308617 8.499109 1.081058 45 H 9.047049 2.742929 11.397150 2.166785 9.472357 46 H 7.318629 4.048889 8.898920 2.148982 6.977283 47 H 10.750920 5.085912 13.248469 3.414307 10.791267 48 H 9.363632 5.911742 11.191070 3.414182 8.700677 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460732 1.432275 32 H 6.832049 6.155053 8.101098 7.537018 8.417768 33 H 5.737490 4.919880 6.828999 6.155770 7.016892 34 H 7.088898 6.485689 8.300303 7.790039 8.618190 35 H 6.265253 4.727626 7.209794 5.916510 7.067706 36 H 7.719036 6.400132 8.782337 7.643960 8.757384 37 H 6.541995 5.591799 7.647006 6.848333 7.788461 38 H 6.968492 5.261066 7.813485 6.331160 7.543008 39 H 8.871372 7.075455 9.757761 8.151951 9.444715 40 H 11.180758 10.266049 12.418312 11.598633 12.618268 41 H 11.281335 9.550885 12.218191 10.634126 11.930882 42 H 9.191334 8.490124 10.293143 9.670308 10.518883 43 H 2.930776 4.329792 4.270005 5.333137 5.316470 44 H 9.628255 8.115808 10.317781 8.917015 9.997324 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160468 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631076 1.779307 0.000000 35 H 8.313093 3.063898 4.267091 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558130 1.775899 37 H 9.103286 2.482567 4.865171 4.903080 1.774249 38 H 8.706554 4.050764 2.605249 3.473452 3.495096 39 H 10.594618 4.317731 4.553260 4.597395 3.562719 40 H 13.977861 4.505861 6.160835 4.659636 6.480030 41 H 13.078832 5.804857 6.626887 6.134030 5.586654 42 H 11.782952 4.949542 3.596886 2.559688 6.876187 43 H 6.654797 5.163671 4.723456 5.438740 5.937392 44 H 10.961302 7.016727 4.777739 5.204024 7.174053 45 H 4.590680 6.867130 5.949291 7.117166 6.727714 46 H 4.607560 5.584866 4.428544 5.976688 3.873402 47 H 2.679847 8.980369 7.719624 9.141935 8.228027 48 H 2.681615 8.062945 6.639308 8.306934 6.133139 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718242 2.451175 0.000000 40 H 4.986713 6.178162 6.089540 4.956700 0.000000 41 H 4.538082 6.305105 4.812204 2.502809 4.302947 42 H 6.468260 7.227327 4.536299 5.386984 4.711027 43 H 6.827230 5.587351 6.720142 8.402112 9.377414 44 H 7.336352 8.394760 3.707970 4.753274 7.210393 45 H 8.027485 6.749887 7.501794 9.376944 11.219762 46 H 5.571674 4.982045 4.346179 6.057591 9.511328 47 H 9.767165 8.559457 8.845171 10.815284 13.320756 48 H 7.890398 7.263345 6.407440 8.122891 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670422 0.000000 44 H 5.916976 4.170808 9.359747 0.000000 45 H 11.718435 9.246732 2.269497 10.116292 0.000000 46 H 8.533408 7.936956 4.799430 7.367413 4.300681 47 H 13.268797 11.107492 4.719935 11.245576 2.456076 48 H 10.577488 10.065041 6.354226 8.869273 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693687 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064623052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 370 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3378 1640. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000291 -0.000001155 -0.000000851 2 9 0.000000083 -0.000001142 -0.000000146 3 9 -0.000000007 -0.000000002 -0.000000109 4 8 -0.000000181 0.000000381 0.000000174 5 7 -0.000000200 -0.000000430 0.000001273 6 7 -0.000000074 -0.000000044 -0.000000430 7 7 -0.000000282 -0.000000000 0.000001332 8 7 -0.000000270 -0.000000626 0.000001944 9 7 -0.000000305 0.000001467 0.000000131 10 6 0.000000009 -0.000000134 0.000000163 11 6 0.000000124 -0.000000161 -0.000000612 12 6 0.000000027 -0.000000541 0.000000446 13 6 0.000000048 -0.000000050 -0.000000231 14 6 0.000000204 0.000000328 -0.000001100 15 6 0.000000284 -0.000000277 -0.000000737 16 6 0.000000021 -0.000000583 -0.000000225 17 6 -0.000000069 0.000000490 0.000000169 18 6 0.000000012 -0.000000272 -0.000000533 19 6 0.000000049 -0.000000567 -0.000000218 20 6 -0.000000133 0.000000488 0.000000115 21 6 -0.000000131 -0.000000982 0.000001281 22 6 0.000000254 -0.000000866 -0.000000598 23 6 0.000000176 0.000000005 -0.000000042 24 6 0.000000139 0.000000095 -0.000000303 25 6 -0.000000423 -0.000000013 0.000001951 26 6 0.000000377 -0.000000043 -0.000000538 27 6 -0.000000055 0.000000781 -0.000000403 28 6 -0.000000058 0.000000288 -0.000000530 29 6 0.000000162 0.000001081 0.000000006 30 6 -0.000000057 0.000000818 -0.000000073 31 6 -0.000000191 0.000001205 -0.000000037 32 1 0.000000311 -0.000000601 -0.000000800 33 1 -0.000000047 -0.000000532 0.000000531 34 1 0.000000056 -0.000001007 0.000000306 35 1 0.000000090 0.000000765 -0.000000920 36 1 0.000000165 0.000000455 -0.000001098 37 1 0.000000267 0.000000226 -0.000001533 38 1 -0.000000193 0.000000562 0.000000627 39 1 -0.000000092 0.000000914 0.000000204 40 1 0.000000186 -0.000000986 -0.000000295 41 1 -0.000000138 0.000000933 0.000000164 42 1 -0.000000108 -0.000001310 0.000001281 43 1 0.000000314 -0.000001168 -0.000000768 44 1 -0.000000473 0.000000284 0.000002237 45 1 0.000000170 -0.000000560 -0.000000627 46 1 -0.000000120 0.000000885 -0.000000177 47 1 0.000000007 0.000000072 -0.000000457 48 1 -0.000000216 0.000001532 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000061 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -4.50D-11 DEPred=-1.81D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-4.49712133D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.796862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573593 2 9 0 -3.572332 -1.095911 1.759670 3 9 0 -7.055162 -1.116402 -1.391834 4 8 0 -0.881664 0.251763 -1.296563 5 7 0 -2.100861 2.061813 0.695100 6 7 0 1.546229 -1.029833 0.246297 7 7 0 -1.783320 2.763934 -0.428286 8 7 0 -3.431120 3.812777 0.715481 9 7 0 8.647339 1.037880 -1.643444 10 6 0 -1.568007 -0.225722 -0.156628 11 6 0 -0.895568 -1.586825 0.253542 12 6 0 -1.421190 0.808181 0.996141 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554461 -0.941470 15 6 0 0.474557 -1.415538 0.869727 16 6 0 -3.985492 -0.887742 0.477580 17 6 0 -3.549151 -0.280409 -1.777047 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327563 -1.112580 0.206102 20 6 0 -4.888647 -0.493078 -2.102011 21 6 0 -3.084926 2.704285 1.356079 22 6 0 2.416300 -1.385634 2.367686 23 6 0 -5.756779 -0.905722 -1.099521 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611850 3.799154 -0.368145 26 6 0 5.139248 -0.613996 1.258922 27 6 0 4.010810 -0.107300 -0.819316 28 6 0 6.345897 -0.201146 0.711875 29 6 0 5.213348 0.307422 -1.376612 30 6 0 6.392703 0.264633 -0.614117 31 6 0 7.636224 0.691127 -1.182598 32 1 0 -1.540982 -2.026101 1.019278 33 1 0 -0.359506 1.019332 1.139404 34 1 0 -1.841209 0.425655 1.925555 35 1 0 -0.158880 -2.148441 -1.712442 36 1 0 -1.805015 -2.721180 -1.371820 37 1 0 -0.415316 -3.518362 -0.614481 38 1 0 -1.052801 1.212436 -1.364469 39 1 0 -2.850139 0.033518 -2.542589 40 1 0 -6.007880 -1.435808 0.984255 41 1 0 -5.258277 -0.344625 -3.109981 42 1 0 -3.504667 2.338147 2.282330 43 1 0 3.104594 -1.445434 3.197562 44 1 0 -2.617161 4.566072 -1.130048 45 1 0 5.127243 -0.977081 2.280988 46 1 0 3.098143 -0.075193 -1.402112 47 1 0 7.255159 -0.238587 1.301753 48 1 0 5.246840 0.665967 -2.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674964 4.289111 6.324004 0.000000 5 N 5.155361 3.642767 6.245113 2.954563 0.000000 6 N 2.575860 5.338008 8.756420 3.149218 4.802184 7 N 6.021779 4.783943 6.616475 2.806757 1.362279 8 N 7.242204 5.020507 6.470800 4.819633 2.199063 9 N 9.388164 12.862916 15.851586 9.567665 11.047219 10 C 3.913739 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110382 6.392898 2.404876 3.867850 12 C 3.743293 2.972533 6.414677 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432485 2.948434 14 C 3.922587 4.126610 6.419979 2.829398 5.063888 15 C 1.768499 4.155896 7.867707 3.051564 4.330733 16 C 5.261372 1.363008 3.601369 3.752306 3.506997 17 C 6.304472 3.629593 3.624828 2.762166 3.700683 18 C 2.554216 6.269535 10.021438 4.438879 5.672145 19 C 6.561751 2.344075 2.353298 4.887275 4.552746 20 C 7.443160 4.124157 2.363614 4.154449 4.703515 21 C 6.040749 3.852523 6.157227 4.231517 1.348350 22 C 1.725421 6.026386 10.193873 5.194647 5.923443 23 C 7.528238 3.603187 1.347453 5.014513 5.039114 24 C 4.000363 7.645593 11.182516 5.224100 6.603759 25 C 7.163262 5.423263 6.704748 4.054563 2.099989 26 C 4.729097 8.739257 12.489297 6.597835 7.739317 27 C 4.998042 8.070475 11.126626 4.928793 6.659658 28 C 6.106560 10.013478 13.596017 7.515092 8.744655 29 C 6.318789 9.433651 12.350864 6.095792 7.801765 30 C 6.798241 10.333821 13.540944 7.306321 8.779781 31 C 8.226543 11.725278 14.803640 8.529973 10.010762 32 H 2.780858 2.353681 6.086640 3.314587 4.138792 33 H 3.351904 3.896310 7.469962 2.606865 2.077617 34 H 3.478423 2.310728 6.369325 3.366453 2.063602 35 H 4.396067 4.981469 6.980444 2.540935 5.224346 36 H 4.792158 3.946028 5.489968 3.113942 5.218880 37 H 3.806421 4.633747 7.103608 3.859606 5.974481 38 H 5.276017 4.629983 6.438366 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339894 3.893331 40 H 6.955277 2.578506 2.616222 5.859020 5.251834 41 H 8.399982 5.207719 2.603164 4.774819 5.498987 42 H 5.943791 3.474263 6.167609 4.903225 2.136897 43 H 2.457794 6.838936 11.153092 6.242427 6.757209 44 H 8.098458 6.428131 7.214908 4.653272 3.141503 45 H 4.459626 8.715990 12.724779 7.100415 7.999713 46 H 4.926664 7.452111 10.206558 3.994610 5.999562 47 H 6.805867 10.871028 14.588051 8.555676 9.653755 48 H 7.141063 9.908690 12.471240 6.240752 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642111 12.615616 0.000000 10 C 3.241513 3.009684 4.532244 10.400029 0.000000 11 C 2.504529 4.492449 5.983152 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411314 1.555437 13 C 4.693645 3.474147 4.460144 11.857891 1.542539 14 C 3.050991 5.430213 7.080514 10.145194 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577040 16 C 5.538377 4.359460 4.739072 12.953579 2.585484 17 C 5.533395 3.768997 4.793829 12.268257 2.560016 18 C 1.384441 6.012511 7.770596 6.883894 4.468700 19 C 6.874408 5.290697 5.302368 14.259846 3.879737 20 C 6.870975 4.801306 5.348180 13.630005 3.857804 21 C 6.051682 2.209456 1.326262 12.223752 3.629637 22 C 2.320325 6.532471 7.996598 7.796694 4.857185 23 C 7.427015 5.450258 5.564814 14.544830 4.347098 24 C 2.462242 6.700521 8.589652 5.409710 5.570158 25 C 6.402052 1.327313 1.358541 11.662777 4.163409 26 C 3.756077 7.885368 9.661411 4.843463 6.865989 27 C 2.839148 6.478336 8.550142 4.846445 5.619286 28 C 4.892883 8.727877 10.568901 3.518430 7.961456 29 C 4.227274 7.475770 9.559874 3.520947 6.910816 30 C 5.089623 8.551514 10.529229 2.596307 7.988908 31 C 6.487795 9.674364 11.654763 1.164033 9.306508 32 H 3.334805 5.009851 6.144706 10.967223 2.150546 33 H 2.937438 2.743818 4.173471 9.426974 2.165717 34 H 4.051307 3.318353 3.932517 11.096046 2.198730 35 H 2.827603 5.330974 7.220698 9.365196 2.846585 36 H 4.087762 5.565717 7.049371 11.111077 2.785710 37 H 3.283500 6.432211 8.038002 10.195579 3.518495 38 H 3.791741 1.953776 4.091988 9.705721 1.947464 39 H 5.313817 3.614353 5.023481 11.576235 2.721007 40 H 7.600918 6.122092 5.853168 15.093024 4.741139 41 H 7.618098 5.378657 5.937732 14.050915 4.728058 42 H 6.403145 3.239100 2.152896 12.836419 4.033930 43 H 3.363211 7.399815 8.747861 7.766867 5.879752 44 H 7.109311 2.106054 2.153127 11.815274 5.000956 45 H 4.119030 8.312114 9.931723 5.643786 7.164696 46 H 2.457036 5.730415 7.888713 5.664870 4.831857 47 H 5.859346 9.679994 11.443506 3.498818 8.942890 48 H 4.855040 7.596775 9.742361 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117805 1.398046 3.853123 4.508258 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457548 4.424165 2.458007 4.874758 5.847802 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941913 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091763 5.111418 2.804633 5.212388 6.554952 24 C 4.958616 5.569063 7.078228 5.360967 3.596195 25 C 5.686905 3.496408 4.291721 6.627777 6.184759 26 C 6.194852 6.717960 8.379650 6.637379 4.749030 27 C 5.235702 5.800053 7.084972 5.411801 4.131518 28 C 7.387083 7.837550 9.481628 7.716450 5.997691 29 C 6.600336 7.063838 8.354738 6.686945 5.520033 30 C 7.569652 7.996581 9.478824 7.745896 6.328445 31 C 8.946678 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782074 1.089290 2.839060 4.260864 3.141264 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661264 4.979685 40 H 5.166476 5.106207 3.433352 5.650710 6.483481 41 H 5.647085 5.736936 3.432412 5.415954 7.060476 42 H 5.131158 2.887205 3.962616 6.447267 5.649763 43 H 4.968757 5.514323 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024064 45 H 6.384088 6.907963 8.652040 6.940981 4.881740 46 H 4.579951 5.191949 6.236107 4.654900 3.720346 47 H 8.327716 8.744607 10.467182 8.689963 6.895536 48 H 7.060014 7.484277 8.597890 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867354 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573875 5.043305 22 C 6.693530 7.347580 1.374771 8.044527 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846106 1.474392 9.299761 9.217415 25 C 4.956727 4.416602 7.272371 5.641808 5.158813 26 C 9.162222 9.209597 2.517896 10.531437 10.576823 27 C 8.138298 7.622351 2.489576 9.448137 8.999693 28 C 10.356830 10.203578 3.790191 11.719906 11.585257 29 C 9.459657 8.791319 3.771811 10.753241 10.159592 30 C 10.498891 10.024468 4.287609 11.829375 11.404246 31 C 11.845392 11.243214 5.719867 13.162128 12.614280 32 H 2.750441 3.860002 4.323019 3.979192 4.826952 33 H 4.150027 4.513186 3.632496 5.486137 5.771246 34 H 2.901654 4.138218 4.797318 4.180592 5.133443 35 H 4.585687 3.871390 4.122720 5.609734 5.026201 36 H 3.396506 3.027141 5.370723 4.181600 3.873810 37 H 4.567157 4.653689 4.315414 5.530942 5.601409 38 H 4.050255 2.937783 4.959914 5.113314 4.262213 39 H 3.355468 1.083154 6.668376 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168398 8.976606 3.404551 1.083821 42 H 3.727556 4.830875 7.113644 4.420542 5.399415 43 H 7.614371 8.389061 2.218597 8.953262 9.637654 44 H 5.848152 4.977509 7.979135 6.432626 5.630219 45 H 9.289898 9.603791 2.749821 10.659572 10.943628 46 H 7.373694 6.661022 2.676363 8.640315 8.028282 47 H 11.289504 11.234495 4.665269 12.660538 12.614373 48 H 9.794313 8.868639 4.638838 11.035004 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118684 8.891066 0.000000 24 C 7.808628 2.546142 9.845983 0.000000 25 C 2.096542 7.723282 5.706256 7.934604 0.000000 26 C 8.868905 3.039610 11.152164 1.406588 9.066574 27 C 7.936425 3.785972 9.804172 1.406210 7.702179 28 C 9.889235 4.425659 12.257747 2.431607 9.869654 29 C 9.059465 4.970883 11.040479 2.431450 8.628031 30 C 9.982937 5.237014 12.215370 2.813406 9.676534 31 C 11.200033 6.645680 13.488119 4.245679 10.739934 32 H 4.987359 4.229478 4.849485 5.704778 6.083198 33 H 3.211531 3.872678 6.152168 4.639150 3.882418 34 H 2.657685 4.647863 5.123996 6.047185 4.151559 35 H 6.444107 4.884758 5.766845 4.929725 6.572525 36 H 6.206068 5.795437 4.357347 6.425141 6.646285 37 H 7.052040 4.632482 5.965935 5.385468 7.644049 38 H 3.708979 5.719581 5.165675 5.633060 3.180315 39 H 4.731568 7.338948 3.378339 7.478491 4.354883 40 H 5.081563 8.537166 2.164755 10.008285 6.384891 41 H 5.827950 9.486183 2.145993 9.897099 5.629578 42 H 1.080824 6.995118 5.199193 8.199052 3.155421 43 H 7.676027 1.079824 9.863070 2.953294 8.538015 44 H 3.141000 8.543575 6.308619 8.499097 1.081058 45 H 9.046968 2.742926 11.397143 2.166785 9.472269 46 H 7.318706 4.048893 8.898932 2.148983 6.977369 47 H 10.750852 5.085911 13.248461 3.414307 10.791190 48 H 9.363693 5.911746 11.191078 3.414182 8.700746 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737450 4.919913 6.828966 6.155798 7.016889 34 H 7.088869 6.485714 8.300278 7.790062 8.618189 35 H 6.265276 4.727604 7.209812 5.916492 7.067707 36 H 7.719056 6.400114 8.782354 7.643944 8.757385 37 H 6.542030 5.591770 7.647035 6.848308 7.788464 38 H 6.968465 5.261089 7.813460 6.331179 7.543003 39 H 8.871362 7.075459 9.757750 8.151954 9.444710 40 H 11.180755 10.266059 12.418309 11.598642 12.618271 41 H 11.281330 9.550887 12.218184 10.634127 11.930879 42 H 9.191288 8.490160 10.293102 9.670340 10.518878 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628197 8.115847 10.317726 8.917050 9.997311 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977616 2.631079 1.779307 0.000000 35 H 8.313093 3.063898 4.267090 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558131 1.775899 37 H 9.103287 2.482567 4.865171 4.903083 1.774250 38 H 8.706549 4.050764 2.605250 3.473452 3.495093 39 H 10.594613 4.317733 4.553257 4.597393 3.562718 40 H 13.977864 4.505868 6.160837 4.659639 6.480033 41 H 13.078828 5.804862 6.626885 6.134029 5.586655 42 H 11.782947 4.949547 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723460 5.438745 5.937391 44 H 10.961290 7.016731 4.777739 5.204024 7.174052 45 H 4.590678 6.867137 5.949225 7.117115 6.727752 46 H 4.607560 5.584859 4.428614 5.976739 3.873352 47 H 2.679847 8.980373 7.719575 9.141896 8.228054 48 H 2.681615 8.062939 6.639356 8.306972 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170385 4.718242 2.451170 0.000000 40 H 4.986717 6.178168 6.089540 4.956700 0.000000 41 H 4.538086 6.305109 4.812201 2.502809 4.302947 42 H 6.468262 7.227330 4.536299 5.386981 4.711030 43 H 6.827229 5.587349 6.720144 8.402111 9.377420 44 H 7.336354 8.394761 3.707972 4.753273 7.210396 45 H 8.027521 6.749948 7.501752 9.376930 11.219755 46 H 5.571636 4.981984 4.346233 6.057604 9.511344 47 H 9.767191 8.559501 8.845135 10.815269 13.320749 48 H 7.890368 7.263300 6.407477 8.122899 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670428 0.000000 44 H 5.916974 4.170808 9.359749 0.000000 45 H 11.718428 9.246654 2.269487 10.116200 0.000000 46 H 8.533415 7.937028 4.799438 7.367501 4.300682 47 H 13.268787 11.107428 4.719932 11.245493 2.456074 48 H 10.577491 10.065099 6.354233 8.869345 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060851175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2464 939. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000259 -0.000001048 -0.000000770 2 9 0.000000281 -0.000001087 -0.000000427 3 9 0.000000045 -0.000000006 -0.000000095 4 8 0.000000000 0.000000629 0.000000217 5 7 -0.000000143 -0.000000604 0.000000943 6 7 0.000000231 0.000000093 -0.000000562 7 7 -0.000000228 0.000000059 0.000001378 8 7 -0.000000314 -0.000000685 0.000001923 9 7 -0.000000088 0.000001551 0.000000021 10 6 0.000000026 -0.000000015 -0.000000124 11 6 0.000000173 -0.000000223 -0.000000619 12 6 -0.000000059 -0.000000629 0.000000515 13 6 -0.000000040 -0.000000073 0.000000234 14 6 0.000000137 0.000000366 -0.000001037 15 6 0.000000072 -0.000000419 -0.000000524 16 6 0.000000158 -0.000000579 -0.000000036 17 6 -0.000000096 0.000000478 -0.000000004 18 6 0.000000224 -0.000000225 -0.000000591 19 6 0.000000168 -0.000000573 -0.000000162 20 6 -0.000000022 0.000000532 0.000000023 21 6 -0.000000249 -0.000000750 0.000001546 22 6 0.000000210 -0.000000861 -0.000000786 23 6 -0.000000134 -0.000000043 -0.000000095 24 6 -0.000000012 0.000000139 -0.000000515 25 6 -0.000000372 -0.000000086 0.000001888 26 6 -0.000000050 -0.000000163 -0.000000460 27 6 -0.000000011 0.000000698 -0.000000087 28 6 0.000000164 0.000000229 -0.000000307 29 6 -0.000000280 0.000001097 -0.000000150 30 6 -0.000000093 0.000000850 -0.000000205 31 6 -0.000000120 0.000001207 -0.000000019 32 1 0.000000133 -0.000000596 -0.000000787 33 1 -0.000000046 -0.000000570 0.000000509 34 1 0.000000041 -0.000001069 0.000000352 35 1 0.000000106 0.000000752 -0.000000924 36 1 0.000000160 0.000000455 -0.000001095 37 1 0.000000282 0.000000247 -0.000001517 38 1 -0.000000178 0.000000485 0.000000663 39 1 -0.000000186 0.000000871 0.000000200 40 1 0.000000159 -0.000000981 -0.000000305 41 1 -0.000000133 0.000000934 0.000000150 42 1 -0.000000087 -0.000001387 0.000001270 43 1 0.000000275 -0.000001179 -0.000000750 44 1 -0.000000466 0.000000250 0.000002245 45 1 0.000000207 -0.000000588 -0.000000673 46 1 -0.000000043 0.000000916 -0.000000128 47 1 0.000000115 0.000000052 -0.000000425 48 1 -0.000000174 0.000001550 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000054 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 2.64D-11 DEPred=-1.80D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.37853396D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13664 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05836 0.00000 0.00000 0.00004 0.00004 -3.05832 D90 0.08415 0.00000 0.00000 0.00004 0.00004 0.08419 D91 0.08752 0.00000 0.00000 0.00004 0.00004 0.08756 D92 -3.05316 0.00000 0.00000 0.00004 0.00004 -3.05311 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.653698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798313 2.573599 2 9 0 -3.572324 -1.095904 1.759671 3 9 0 -7.055160 -1.116415 -1.391827 4 8 0 -0.881663 0.251765 -1.296566 5 7 0 -2.100865 2.061816 0.695092 6 7 0 1.546230 -1.029831 0.246299 7 7 0 -1.783326 2.763934 -0.428296 8 7 0 -3.431129 3.812777 0.715468 9 7 0 8.647343 1.037876 -1.643441 10 6 0 -1.568006 -0.225719 -0.156630 11 6 0 -0.895568 -1.586820 0.253545 12 6 0 -1.421191 0.808186 0.996137 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554461 -0.941464 15 6 0 0.474557 -1.415531 0.869730 16 6 0 -3.985489 -0.887740 0.477581 17 6 0 -3.549152 -0.280415 -1.777048 18 6 0 2.658456 -1.001097 1.070195 19 6 0 -5.327559 -1.112583 0.206107 20 6 0 -4.888648 -0.493089 -2.102010 21 6 0 -3.084931 2.704288 1.356071 22 6 0 2.416299 -1.385622 2.367690 23 6 0 -5.756778 -0.905731 -1.099517 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611859 3.799152 -0.368158 26 6 0 5.139257 -0.614039 1.258910 27 6 0 4.010805 -0.107261 -0.819301 28 6 0 6.345907 -0.201190 0.711863 29 6 0 5.213343 0.307460 -1.376596 30 6 0 6.392706 0.264630 -0.614115 31 6 0 7.636227 0.691123 -1.182595 32 1 0 -1.540983 -2.026093 1.019282 33 1 0 -0.359507 1.019340 1.139398 34 1 0 -1.841209 0.425662 1.925551 35 1 0 -0.158877 -2.148443 -1.712437 36 1 0 -1.805013 -2.721181 -1.371814 37 1 0 -0.415314 -3.518360 -0.614471 38 1 0 -1.052802 1.212437 -1.364474 39 1 0 -2.850142 0.033509 -2.542593 40 1 0 -6.007874 -1.435810 0.984261 41 1 0 -5.258279 -0.344641 -3.109980 42 1 0 -3.504671 2.338151 2.282322 43 1 0 3.104592 -1.445415 3.197568 44 1 0 -2.617173 4.566068 -1.130063 45 1 0 5.127256 -0.977160 2.280963 46 1 0 3.098132 -0.075124 -1.402086 47 1 0 7.255174 -0.238665 1.301730 48 1 0 5.246830 0.666036 -2.399647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457579 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674963 4.289109 6.324007 0.000000 5 N 5.155357 3.642762 6.245112 2.954563 0.000000 6 N 2.575860 5.338002 8.756419 3.149219 4.802188 7 N 6.021775 4.783939 6.616475 2.806757 1.362279 8 N 7.242198 5.020502 6.470798 4.819633 2.199063 9 N 9.388163 12.862910 15.851589 9.567666 11.047225 10 C 3.913737 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110377 6.392895 2.404877 3.867849 12 C 3.743288 2.972527 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948432 14 C 3.922588 4.126605 6.419975 2.829401 5.063887 15 C 1.768499 4.155888 7.867703 3.051565 4.330732 16 C 5.261366 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762169 3.700684 18 C 2.554217 6.269529 10.021436 4.438880 5.672149 19 C 6.561744 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154453 4.703515 21 C 6.040743 3.852519 6.157226 4.231517 1.348350 22 C 1.725421 6.026378 10.193869 5.194647 5.923444 23 C 7.528233 3.603187 1.347453 5.014516 5.039113 24 C 4.000363 7.645587 11.182515 5.224101 6.603765 25 C 7.163258 5.423258 6.704747 4.054562 2.099989 26 C 4.729097 8.739256 12.489299 6.597844 7.739345 27 C 4.998041 8.070463 11.126624 4.928785 6.659640 28 C 6.106560 10.013477 13.596019 7.515099 8.744681 29 C 6.318788 9.433640 12.350863 6.095786 7.801750 30 C 6.798241 10.333815 13.540946 7.306322 8.779787 31 C 8.226542 11.725273 14.803642 8.529975 10.010768 32 H 2.780859 2.353673 6.086633 3.314588 4.138789 33 H 3.351901 3.896305 7.469961 2.606863 2.077617 34 H 3.478416 2.310722 6.369324 3.366453 2.063602 35 H 4.396069 4.981465 6.980443 2.540938 5.224347 36 H 4.792159 3.946025 5.489965 3.113945 5.218879 37 H 3.806423 4.633741 7.103603 3.859609 5.974480 38 H 5.276016 4.629980 6.438369 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339899 3.893334 40 H 6.955269 2.578507 2.616222 5.859021 5.251831 41 H 8.399980 5.207719 2.603164 4.774824 5.498989 42 H 5.943783 3.474259 6.167607 4.903225 2.136897 43 H 2.457794 6.838927 11.153087 6.242426 6.757206 44 H 8.098455 6.428126 7.214906 4.653271 3.141503 45 H 4.459626 8.715994 12.724781 7.100428 7.999756 46 H 4.926662 7.452093 10.206554 3.994591 5.999521 47 H 6.805867 10.871030 14.588055 8.555687 9.653792 48 H 7.141062 9.908675 12.471239 6.240740 8.094087 6 7 8 9 10 6 N 0.000000 7 N 5.092512 0.000000 8 N 6.960249 2.263520 0.000000 9 N 7.633631 10.642120 12.615625 0.000000 10 C 3.241514 3.009683 4.532243 10.400030 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474145 4.460141 11.857893 1.542538 14 C 3.050989 5.430212 7.080512 10.145194 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359457 4.739068 12.953577 2.585483 17 C 5.533397 3.768997 4.793828 12.268261 2.560017 18 C 1.384441 6.012517 7.770602 6.883894 4.468701 19 C 6.874405 5.290694 5.302364 14.259846 3.879736 20 C 6.870975 4.801306 5.348179 13.630010 3.857804 21 C 6.051685 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532473 7.996599 7.796693 4.857185 23 C 7.427014 5.450257 5.564812 14.544832 4.347098 24 C 2.462242 6.700529 8.589660 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662788 4.163407 26 C 3.756075 7.885399 9.661446 4.843463 6.865997 27 C 2.839149 6.478318 8.550123 4.846445 5.619279 28 C 4.892882 8.727907 10.568934 3.518430 7.961463 29 C 4.227275 7.475756 9.559858 3.520947 6.910810 30 C 5.089623 8.551523 10.529238 2.596307 7.988908 31 C 6.487795 9.674373 11.654773 1.164033 9.306508 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426976 2.165717 34 H 4.051308 3.318353 3.932517 11.096046 2.198730 35 H 2.827601 5.330976 7.220699 9.365196 2.846585 36 H 4.087761 5.565716 7.049369 11.111077 2.785710 37 H 3.283498 6.432211 8.038000 10.195578 3.518495 38 H 3.791744 1.953775 4.091988 9.705725 1.947463 39 H 5.313821 3.614355 5.023482 11.576242 2.721009 40 H 7.600915 6.122089 5.853164 15.093022 4.741138 41 H 7.618099 5.378658 5.937732 14.050922 4.728058 42 H 6.403147 3.239100 2.152896 12.836424 4.033929 43 H 3.363211 7.399815 8.747859 7.766865 5.879751 44 H 7.109317 2.106054 2.153127 11.815287 5.000954 45 H 4.119026 8.312161 9.931778 5.643786 7.164709 46 H 2.457039 5.730371 7.888666 5.664870 4.831841 47 H 5.859345 9.680035 11.443555 3.498818 8.942901 48 H 4.855042 7.596743 9.742325 3.503369 7.229685 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117802 1.398045 3.853120 4.508254 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457544 4.424163 2.458007 4.874755 5.847797 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111417 2.804633 5.212385 6.554950 24 C 4.958615 5.569066 7.078228 5.360965 3.596194 25 C 5.686903 3.496408 4.291718 6.627777 6.184760 26 C 6.194850 6.717980 8.379655 6.637366 4.749028 27 C 5.235703 5.800038 7.084967 5.411812 4.131519 28 C 7.387082 7.837567 9.481634 7.716439 5.997690 29 C 6.600337 7.063826 8.354734 6.686954 5.520034 30 C 7.569652 7.996583 9.478825 7.745895 6.328445 31 C 8.946678 9.316512 10.778632 9.055799 7.742063 32 H 1.093561 2.836904 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782072 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761004 3.798055 3.772361 39 H 3.776799 3.894179 2.133264 3.661265 4.979688 40 H 5.166472 5.106204 3.433351 5.650706 6.483475 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131155 2.887205 3.962614 6.447265 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384083 6.907995 8.652048 6.940959 4.881737 46 H 4.579954 5.191916 6.236095 4.654925 3.720348 47 H 8.327713 8.744633 10.467191 8.689948 6.895535 48 H 7.060017 7.484254 8.597883 7.016991 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805971 4.352055 6.840913 4.573872 5.043305 22 C 6.693525 7.347581 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846109 1.474391 9.299759 9.217417 25 C 4.956723 4.416601 7.272377 5.641804 5.158812 26 C 9.162225 9.209603 2.517896 10.531438 10.576827 27 C 8.138290 7.622350 2.489575 9.448131 8.999693 28 C 10.356832 10.203585 3.790191 11.719908 11.585263 29 C 9.459651 8.791319 3.771811 10.753237 10.159593 30 C 10.498889 10.024471 4.287608 11.829374 11.404250 31 C 11.845390 11.243219 5.719867 13.162128 12.614284 32 H 2.750435 3.859999 4.323019 3.979185 4.826948 33 H 4.150024 4.513187 3.632499 5.486135 5.771246 34 H 2.901650 4.138219 4.797318 4.180589 5.133443 35 H 4.585685 3.871391 4.122718 5.609732 5.026201 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567153 4.653688 4.315411 5.530937 5.601407 38 H 4.050255 2.937786 4.959917 5.113315 4.262217 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727553 4.830875 7.113646 4.420538 5.399414 43 H 7.614366 8.389061 2.218597 8.953256 9.637652 44 H 5.848148 4.977507 7.979142 6.432622 5.630217 45 H 9.289903 9.603800 2.749820 10.659575 10.943633 46 H 7.373682 6.661016 2.676362 8.640306 8.028278 47 H 11.289509 11.234504 4.665269 12.660541 12.614380 48 H 9.794303 8.868636 4.638838 11.034997 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891063 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706254 7.934614 0.000000 26 C 8.868935 3.039611 11.152167 1.406588 9.066609 27 C 7.936405 3.785970 9.804170 1.406209 7.702161 28 C 9.889263 4.425659 12.257751 2.431607 9.869689 29 C 9.059449 4.970881 11.040478 2.431449 8.628016 30 C 9.982944 5.237013 12.215372 2.813405 9.676545 31 C 11.200040 6.645679 13.488121 4.245679 10.739945 32 H 4.987355 4.229478 4.849479 5.704779 6.083194 33 H 3.211532 3.872678 6.152168 4.639155 3.882419 34 H 2.657685 4.647861 5.123994 6.047186 4.151559 35 H 6.444108 4.884758 5.766844 4.929723 6.572526 36 H 6.206066 5.795437 4.357344 6.425139 6.646283 37 H 7.052038 4.632481 5.965931 5.385464 7.644048 38 H 3.708980 5.719582 5.165678 5.633065 3.180315 39 H 4.731570 7.338951 3.378339 7.478497 4.354884 40 H 5.081559 8.537159 2.164755 10.008281 6.384887 41 H 5.827951 9.486182 2.145993 9.897102 5.629579 42 H 1.080824 6.995116 5.199191 8.199056 3.155421 43 H 7.676024 1.079824 9.863066 2.953293 8.538015 44 H 3.141000 8.543578 6.308616 8.499108 1.081058 45 H 9.047017 2.742928 11.397146 2.166785 9.472323 46 H 7.318664 4.048891 8.898926 2.148982 6.977322 47 H 10.750893 5.085912 13.248466 3.414307 10.791239 48 H 9.363661 5.911743 11.191076 3.414182 8.700711 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737474 4.919895 6.828986 6.155783 7.016892 34 H 7.088885 6.485700 8.300292 7.790049 8.618190 35 H 6.265262 4.727617 7.209802 5.916502 7.067706 36 H 7.719044 6.400125 8.782344 7.643953 8.757384 37 H 6.542009 5.591787 7.647018 6.848322 7.788462 38 H 6.968483 5.261078 7.813476 6.331170 7.543008 39 H 8.871371 7.075461 9.757760 8.151956 9.444717 40 H 11.180754 10.266052 12.418309 11.598636 12.618268 41 H 11.281335 9.550889 12.218191 10.634130 11.930884 42 H 9.191316 8.490141 10.293128 9.670324 10.518883 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628235 8.115829 10.317763 8.917035 9.997324 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631076 1.779307 0.000000 35 H 8.313093 3.063898 4.267091 4.763529 0.000000 36 H 10.040749 2.504036 4.731509 4.558130 1.775899 37 H 9.103286 2.482567 4.865171 4.903080 1.774249 38 H 8.706554 4.050764 2.605249 3.473452 3.495096 39 H 10.594620 4.317732 4.553260 4.597395 3.562721 40 H 13.977861 4.505860 6.160834 4.659635 6.480030 41 H 13.078834 5.804858 6.626887 6.134029 5.586656 42 H 11.782952 4.949542 3.596887 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438741 5.937392 44 H 10.961303 7.016727 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949265 7.117144 6.727730 46 H 4.607560 5.584863 4.428574 5.976709 3.873381 47 H 2.679847 8.980371 7.719605 9.141919 8.228038 48 H 2.681615 8.062943 6.639329 8.306951 6.133125 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718243 2.451176 0.000000 40 H 4.986714 6.178162 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812205 2.502809 4.302947 42 H 6.468260 7.227327 4.536300 5.386983 4.711026 43 H 6.827229 5.587350 6.720144 8.402114 9.377412 44 H 7.336351 8.394760 3.707971 4.753273 7.210392 45 H 8.027500 6.749912 7.501778 9.376941 11.219756 46 H 5.571658 4.982020 4.346204 6.057600 9.511334 47 H 9.767176 8.559475 8.845158 10.815281 13.320751 48 H 7.890385 7.263326 6.407457 8.122899 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916974 4.170808 9.359749 0.000000 45 H 11.718434 9.246699 2.269493 10.116257 0.000000 46 H 8.533414 7.936987 4.799433 7.367454 4.300682 47 H 13.268795 11.107466 4.719934 11.245547 2.456075 48 H 10.577493 10.065067 6.354229 8.869309 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064337325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3104 362. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001149 -0.000000822 2 9 0.000000083 -0.000001156 -0.000000093 3 9 0.000000017 0.000000000 -0.000000099 4 8 -0.000000210 0.000000391 0.000000216 5 7 -0.000000127 -0.000000446 0.000001156 6 7 0.000000019 -0.000000008 -0.000000467 7 7 -0.000000374 0.000000027 0.000001470 8 7 -0.000000316 -0.000000552 0.000001938 9 7 -0.000000217 0.000001497 0.000000086 10 6 -0.000000019 -0.000000110 0.000000128 11 6 0.000000123 -0.000000185 -0.000000652 12 6 -0.000000015 -0.000000514 0.000000470 13 6 0.000000058 -0.000000048 -0.000000233 14 6 0.000000200 0.000000349 -0.000001086 15 6 0.000000212 -0.000000315 -0.000000702 16 6 0.000000049 -0.000000556 -0.000000328 17 6 -0.000000043 0.000000481 0.000000211 18 6 0.000000097 -0.000000296 -0.000000487 19 6 0.000000042 -0.000000574 -0.000000203 20 6 -0.000000090 0.000000496 0.000000115 21 6 -0.000000109 -0.000001045 0.000001351 22 6 0.000000261 -0.000000824 -0.000000672 23 6 0.000000114 -0.000000007 -0.000000061 24 6 0.000000140 0.000000115 -0.000000357 25 6 -0.000000333 -0.000000048 0.000001828 26 6 0.000000158 -0.000000086 -0.000000526 27 6 -0.000000068 0.000000727 -0.000000251 28 6 -0.000000039 0.000000245 -0.000000389 29 6 -0.000000016 0.000001073 -0.000000054 30 6 -0.000000013 0.000000857 -0.000000166 31 6 -0.000000177 0.000001205 -0.000000025 32 1 0.000000306 -0.000000606 -0.000000806 33 1 -0.000000037 -0.000000536 0.000000535 34 1 0.000000079 -0.000001009 0.000000308 35 1 0.000000091 0.000000759 -0.000000921 36 1 0.000000174 0.000000459 -0.000001090 37 1 0.000000273 0.000000232 -0.000001534 38 1 -0.000000202 0.000000528 0.000000628 39 1 -0.000000109 0.000000911 0.000000209 40 1 0.000000173 -0.000000988 -0.000000293 41 1 -0.000000139 0.000000931 0.000000164 42 1 -0.000000113 -0.000001326 0.000001294 43 1 0.000000270 -0.000001159 -0.000000802 44 1 -0.000000484 0.000000305 0.000002233 45 1 0.000000193 -0.000000558 -0.000000668 46 1 -0.000000084 0.000000898 -0.000000164 47 1 0.000000068 0.000000065 -0.000000438 48 1 -0.000000196 0.000001548 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002233 RMS 0.000000635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000052 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -9.55D-12 DEPred=-7.65D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-3.39723029D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 -0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13412 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99501 D11 1.09304 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0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.432870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798328 2.573594 2 9 0 -3.572332 -1.095911 1.759670 3 9 0 -7.055161 -1.116403 -1.391835 4 8 0 -0.881665 0.251764 -1.296563 5 7 0 -2.100862 2.061813 0.695101 6 7 0 1.546229 -1.029833 0.246297 7 7 0 -1.783320 2.763934 -0.428286 8 7 0 -3.431120 3.812778 0.715482 9 7 0 8.647340 1.037879 -1.643445 10 6 0 -1.568007 -0.225722 -0.156627 11 6 0 -0.895568 -1.586825 0.253542 12 6 0 -1.421190 0.808181 0.996142 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554461 -0.941470 15 6 0 0.474557 -1.415537 0.869727 16 6 0 -3.985493 -0.887742 0.477580 17 6 0 -3.549151 -0.280409 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327563 -1.112581 0.206102 20 6 0 -4.888647 -0.493078 -2.102011 21 6 0 -3.084926 2.704285 1.356080 22 6 0 2.416299 -1.385632 2.367686 23 6 0 -5.756779 -0.905723 -1.099522 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611850 3.799155 -0.368144 26 6 0 5.139248 -0.613997 1.258922 27 6 0 4.010810 -0.107300 -0.819316 28 6 0 6.345898 -0.201147 0.711875 29 6 0 5.213348 0.307422 -1.376612 30 6 0 6.392703 0.264632 -0.614117 31 6 0 7.636224 0.691126 -1.182598 32 1 0 -1.540982 -2.026101 1.019278 33 1 0 -0.359506 1.019332 1.139404 34 1 0 -1.841209 0.425655 1.925555 35 1 0 -0.158879 -2.148440 -1.712442 36 1 0 -1.805015 -2.721180 -1.371820 37 1 0 -0.415315 -3.518361 -0.614481 38 1 0 -1.052802 1.212436 -1.364469 39 1 0 -2.850139 0.033518 -2.542589 40 1 0 -6.007880 -1.435809 0.984254 41 1 0 -5.258276 -0.344626 -3.109982 42 1 0 -3.504667 2.338147 2.282331 43 1 0 3.104594 -1.445431 3.197563 44 1 0 -2.617161 4.566073 -1.130047 45 1 0 5.127243 -0.977082 2.280987 46 1 0 3.098143 -0.075192 -1.402111 47 1 0 7.255159 -0.238589 1.301753 48 1 0 5.246840 0.665967 -2.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784496 4.697073 0.000000 4 O 4.674963 4.289111 6.324003 0.000000 5 N 5.155360 3.642768 6.245114 2.954563 0.000000 6 N 2.575860 5.338008 8.756420 3.149218 4.802184 7 N 6.021777 4.783944 6.616476 2.806757 1.362279 8 N 7.242202 5.020508 6.470802 4.819633 2.199063 9 N 9.388164 12.862916 15.851586 9.567666 11.047220 10 C 3.913738 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392898 2.404876 3.867850 12 C 3.743291 2.972533 6.414677 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948434 14 C 3.922587 4.126610 6.419978 2.829398 5.063888 15 C 1.768499 4.155896 7.867706 3.051564 4.330732 16 C 5.261372 1.363008 3.601369 3.752306 3.506997 17 C 6.304471 3.629593 3.624828 2.762165 3.700684 18 C 2.554216 6.269536 10.021438 4.438879 5.672145 19 C 6.561751 2.344075 2.353298 4.887275 4.552747 20 C 7.443159 4.124157 2.363614 4.154449 4.703515 21 C 6.040747 3.852524 6.157229 4.231517 1.348350 22 C 1.725421 6.026386 10.193873 5.194646 5.923442 23 C 7.528238 3.603187 1.347453 5.014513 5.039114 24 C 4.000363 7.645593 11.182516 5.224100 6.603759 25 C 7.163261 5.423264 6.704750 4.054563 2.099989 26 C 4.729097 8.739257 12.489297 6.597835 7.739318 27 C 4.998042 8.070475 11.126626 4.928793 6.659658 28 C 6.106560 10.013479 13.596017 7.515092 8.744656 29 C 6.318789 9.433651 12.350864 6.095792 7.801765 30 C 6.798241 10.333822 13.540944 7.306321 8.779781 31 C 8.226543 11.725279 14.803640 8.529974 10.010763 32 H 2.780858 2.353681 6.086640 3.314587 4.138792 33 H 3.351902 3.896310 7.469962 2.606865 2.077617 34 H 3.478421 2.310729 6.369326 3.366453 2.063602 35 H 4.396068 4.981469 6.980444 2.540935 5.224346 36 H 4.792158 3.946028 5.489968 3.113942 5.218880 37 H 3.806421 4.633747 7.103608 3.859606 5.974481 38 H 5.276017 4.629982 6.438366 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339894 3.893332 40 H 6.955277 2.578506 2.616222 5.859020 5.251835 41 H 8.399981 5.207719 2.603164 4.774819 5.498988 42 H 5.943789 3.474264 6.167610 4.903225 2.136897 43 H 2.457794 6.838935 11.153091 6.242427 6.757207 44 H 8.098457 6.428132 7.214909 4.653272 3.141504 45 H 4.459626 8.715991 12.724779 7.100415 7.999713 46 H 4.926663 7.452111 10.206557 3.994610 5.999562 47 H 6.805867 10.871028 14.588052 8.555676 9.653756 48 H 7.141063 9.908690 12.471240 6.240752 8.094117 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642112 12.615616 0.000000 10 C 3.241513 3.009684 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411314 1.555438 13 C 4.693645 3.474148 4.460145 11.857892 1.542538 14 C 3.050990 5.430212 7.080514 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538378 4.359461 4.739073 12.953579 2.585484 17 C 5.533395 3.768997 4.793830 12.268257 2.560016 18 C 1.384441 6.012511 7.770596 6.883894 4.468700 19 C 6.874408 5.290697 5.302370 14.259846 3.879737 20 C 6.870974 4.801306 5.348182 13.630005 3.857804 21 C 6.051682 2.209456 1.326262 12.223752 3.629638 22 C 2.320325 6.532470 7.996596 7.796694 4.857185 23 C 7.427015 5.450258 5.564816 14.544830 4.347098 24 C 2.462242 6.700521 8.589652 5.409710 5.570158 25 C 6.402053 1.327313 1.358541 11.662777 4.163409 26 C 3.756077 7.885369 9.661411 4.843463 6.865989 27 C 2.839148 6.478336 8.550142 4.846445 5.619286 28 C 4.892883 8.727878 10.568901 3.518430 7.961456 29 C 4.227274 7.475770 9.559874 3.520947 6.910816 30 C 5.089623 8.551515 10.529229 2.596307 7.988908 31 C 6.487794 9.674365 11.654764 1.164033 9.306508 32 H 3.334805 5.009851 6.144706 10.967222 2.150546 33 H 2.937438 2.743818 4.173471 9.426975 2.165717 34 H 4.051308 3.318353 3.932518 11.096046 2.198730 35 H 2.827602 5.330974 7.220698 9.365195 2.846585 36 H 4.087762 5.565717 7.049372 11.111077 2.785710 37 H 3.283499 6.432211 8.038002 10.195577 3.518495 38 H 3.791741 1.953776 4.091988 9.705723 1.947463 39 H 5.313817 3.614354 5.023482 11.576235 2.721007 40 H 7.600919 6.122092 5.853170 15.093025 4.741139 41 H 7.618098 5.378657 5.937733 14.050915 4.728058 42 H 6.403146 3.239100 2.152896 12.836420 4.033930 43 H 3.363211 7.399813 8.747859 7.766867 5.879751 44 H 7.109311 2.106054 2.153127 11.815274 5.000956 45 H 4.119030 8.312114 9.931723 5.643786 7.164696 46 H 2.457036 5.730415 7.888712 5.664870 4.831857 47 H 5.859346 9.679994 11.443507 3.498818 8.942891 48 H 4.855040 7.596775 9.742361 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175931 3.117805 1.398046 3.853123 4.508258 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457548 4.424166 2.458007 4.874758 5.847802 20 C 4.763359 4.828570 2.447246 4.711099 6.200493 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091763 5.111419 2.804633 5.212388 6.554952 24 C 4.958616 5.569063 7.078228 5.360966 3.596194 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194852 6.717960 8.379650 6.637378 4.749029 27 C 5.235702 5.800054 7.084972 5.411800 4.131518 28 C 7.387083 7.837551 9.481629 7.716449 5.997691 29 C 6.600336 7.063838 8.354738 6.686944 5.520033 30 C 7.569652 7.996581 9.478825 7.745895 6.328445 31 C 8.946677 9.316510 10.778631 9.055799 7.742063 32 H 1.093561 2.836906 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260864 3.141263 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661264 4.979685 40 H 5.166476 5.106208 3.433352 5.650710 6.483481 41 H 5.647085 5.736937 3.432412 5.415953 7.060475 42 H 5.131158 2.887205 3.962616 6.447267 5.649763 43 H 4.968757 5.514321 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094933 7.347584 7.024064 45 H 6.384087 6.907964 8.652040 6.940980 4.881739 46 H 4.579951 5.191949 6.236107 4.654900 3.720346 47 H 8.327715 8.744608 10.467182 8.689963 6.895536 48 H 7.060014 7.484277 8.597890 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867354 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805975 4.352056 6.840909 4.573876 5.043307 22 C 6.693529 7.347580 1.374771 8.044527 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846106 1.474391 9.299761 9.217415 25 C 4.956728 4.416603 7.272370 5.641809 5.158814 26 C 9.162223 9.209597 2.517896 10.531437 10.576822 27 C 8.138298 7.622351 2.489575 9.448137 8.999693 28 C 10.356830 10.203578 3.790191 11.719907 11.585257 29 C 9.459657 8.791319 3.771811 10.753242 10.159592 30 C 10.498891 10.024468 4.287608 11.829376 11.404246 31 C 11.845392 11.243214 5.719867 13.162129 12.614280 32 H 2.750441 3.860002 4.323019 3.979192 4.826952 33 H 4.150027 4.513186 3.632495 5.486137 5.771246 34 H 2.901654 4.138219 4.797318 4.180593 5.133443 35 H 4.585686 3.871390 4.122720 5.609733 5.026200 36 H 3.396506 3.027141 5.370723 4.181599 3.873810 37 H 4.567157 4.653689 4.315413 5.530942 5.601409 38 H 4.050255 2.937782 4.959914 5.113314 4.262212 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727557 4.830876 7.113643 4.420543 5.399416 43 H 7.614371 8.389060 2.218597 8.953262 9.637653 44 H 5.848153 4.977510 7.979135 6.432627 5.630220 45 H 9.289898 9.603791 2.749820 10.659572 10.943627 46 H 7.373694 6.661022 2.676362 8.640315 8.028281 47 H 11.289505 11.234495 4.665269 12.660538 12.614373 48 H 9.794313 8.868639 4.638838 11.035004 10.205885 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808628 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706257 7.934604 0.000000 26 C 8.868905 3.039610 11.152164 1.406588 9.066574 27 C 7.936424 3.785972 9.804172 1.406209 7.702179 28 C 9.889235 4.425659 12.257747 2.431607 9.869655 29 C 9.059465 4.970883 11.040479 2.431449 8.628031 30 C 9.982938 5.237014 12.215370 2.813406 9.676535 31 C 11.200034 6.645679 13.488119 4.245679 10.739934 32 H 4.987359 4.229478 4.849484 5.704778 6.083198 33 H 3.211531 3.872676 6.152169 4.639151 3.882418 34 H 2.657685 4.647862 5.123997 6.047185 4.151559 35 H 6.444107 4.884759 5.766844 4.929725 6.572525 36 H 6.206069 5.795437 4.357346 6.425140 6.646286 37 H 7.052040 4.632483 5.965935 5.385467 7.644049 38 H 3.708979 5.719581 5.165674 5.633061 3.180315 39 H 4.731569 7.338948 3.378339 7.478491 4.354884 40 H 5.081564 8.537166 2.164755 10.008285 6.384892 41 H 5.827952 9.486182 2.145993 9.897098 5.629579 42 H 1.080824 6.995117 5.199195 8.199052 3.155421 43 H 7.676025 1.079824 9.863069 2.953294 8.538013 44 H 3.141001 8.543574 6.308620 8.499097 1.081058 45 H 9.046968 2.742926 11.397142 2.166785 9.472269 46 H 7.318706 4.048893 8.898932 2.148982 6.977368 47 H 10.750852 5.085911 13.248461 3.414307 10.791191 48 H 9.363693 5.911745 11.191078 3.414182 8.700746 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737451 4.919913 6.828966 6.155798 7.016889 34 H 7.088869 6.485715 8.300278 7.790062 8.618189 35 H 6.265275 4.727604 7.209812 5.916491 7.067706 36 H 7.719055 6.400114 8.782353 7.643944 8.757384 37 H 6.542029 5.591769 7.647034 6.848307 7.788463 38 H 6.968466 5.261090 7.813461 6.331180 7.543004 39 H 8.871362 7.075459 9.757750 8.151954 9.444710 40 H 11.180755 10.266059 12.418309 11.598642 12.618271 41 H 11.281329 9.550887 12.218184 10.634127 11.930879 42 H 9.191288 8.490160 10.293103 9.670340 10.518879 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628197 8.115847 10.317727 8.917050 9.997311 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977617 2.631080 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558132 1.775899 37 H 9.103286 2.482567 4.865171 4.903083 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495092 39 H 10.594613 4.317733 4.553257 4.597393 3.562718 40 H 13.977864 4.505868 6.160838 4.659639 6.480033 41 H 13.078827 5.804862 6.626885 6.134029 5.586655 42 H 11.782948 4.949547 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723458 5.438744 5.937392 44 H 10.961290 7.016731 4.777739 5.204024 7.174052 45 H 4.590679 6.867137 5.949226 7.117115 6.727752 46 H 4.607560 5.584859 4.428613 5.976739 3.873352 47 H 2.679847 8.980373 7.719575 9.141896 8.228054 48 H 2.681615 8.062939 6.639356 8.306973 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170385 4.718242 2.451170 0.000000 40 H 4.986716 6.178168 6.089540 4.956700 0.000000 41 H 4.538086 6.305108 4.812200 2.502809 4.302947 42 H 6.468263 7.227330 4.536299 5.386982 4.711032 43 H 6.827229 5.587349 6.720144 8.402111 9.377420 44 H 7.336354 8.394761 3.707971 4.753274 7.210397 45 H 8.027520 6.749947 7.501753 9.376930 11.219755 46 H 5.571636 4.981983 4.346234 6.057604 9.511344 47 H 9.767191 8.559500 8.845136 10.815269 13.320749 48 H 7.890368 7.263299 6.407478 8.122899 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916975 4.170808 9.359747 0.000000 45 H 11.718428 9.246654 2.269487 10.116200 0.000000 46 H 8.533414 7.937028 4.799437 7.367500 4.300682 47 H 13.268787 11.107428 4.719932 11.245494 2.456074 48 H 10.577491 10.065099 6.354233 8.869346 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060790096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000001027 -0.000000821 2 9 0.000000287 -0.000001076 -0.000000442 3 9 0.000000050 -0.000000005 -0.000000097 4 8 0.000000029 0.000000619 0.000000185 5 7 -0.000000183 -0.000000567 0.000001005 6 7 0.000000154 0.000000047 -0.000000575 7 7 -0.000000163 0.000000055 0.000001255 8 7 -0.000000298 -0.000000733 0.000001945 9 7 -0.000000074 0.000001553 0.000000016 10 6 0.000000027 -0.000000038 -0.000000092 11 6 0.000000186 -0.000000220 -0.000000607 12 6 -0.000000058 -0.000000673 0.000000486 13 6 -0.000000019 -0.000000062 0.000000226 14 6 0.000000148 0.000000353 -0.000001053 15 6 0.000000071 -0.000000407 -0.000000502 16 6 0.000000121 -0.000000598 0.000000031 17 6 -0.000000115 0.000000489 -0.000000038 18 6 0.000000203 -0.000000196 -0.000000566 19 6 0.000000156 -0.000000569 -0.000000183 20 6 -0.000000064 0.000000521 0.000000030 21 6 -0.000000291 -0.000000698 0.000001508 22 6 0.000000198 -0.000000908 -0.000000717 23 6 -0.000000104 -0.000000039 -0.000000085 24 6 0.000000014 0.000000143 -0.000000513 25 6 -0.000000405 -0.000000111 0.000001984 26 6 0.000000094 -0.000000134 -0.000000464 27 6 0.000000039 0.000000739 -0.000000194 28 6 0.000000154 0.000000297 -0.000000503 29 6 -0.000000058 0.000001091 -0.000000026 30 6 -0.000000025 0.000000875 -0.000000233 31 6 -0.000000427 0.000001104 0.000000116 32 1 0.000000144 -0.000000598 -0.000000781 33 1 -0.000000025 -0.000000559 0.000000510 34 1 0.000000022 -0.000001067 0.000000356 35 1 0.000000098 0.000000753 -0.000000916 36 1 0.000000155 0.000000453 -0.000001099 37 1 0.000000274 0.000000250 -0.000001518 38 1 -0.000000172 0.000000524 0.000000659 39 1 -0.000000170 0.000000872 0.000000197 40 1 0.000000173 -0.000000979 -0.000000308 41 1 -0.000000133 0.000000935 0.000000147 42 1 -0.000000084 -0.000001368 0.000001258 43 1 0.000000298 -0.000001179 -0.000000740 44 1 -0.000000463 0.000000238 0.000002248 45 1 0.000000200 -0.000000606 -0.000000654 46 1 -0.000000074 0.000000926 -0.000000133 47 1 0.000000062 0.000000034 -0.000000439 48 1 -0.000000203 0.000001548 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000061 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 2.14D-11 DEPred=-7.43D-12 R=-2.88D+00 Trust test=-2.88D+00 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.93424166D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 -0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.614471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798305 2.573604 2 9 0 -3.572325 -1.095900 1.759672 3 9 0 -7.055158 -1.116421 -1.391828 4 8 0 -0.881662 0.251764 -1.296565 5 7 0 -2.100867 2.061818 0.695089 6 7 0 1.546230 -1.029831 0.246301 7 7 0 -1.783328 2.763934 -0.428301 8 7 0 -3.431131 3.812777 0.715461 9 7 0 8.647342 1.037876 -1.643442 10 6 0 -1.568005 -0.225718 -0.156629 11 6 0 -0.895567 -1.586819 0.253548 12 6 0 -1.421192 0.808189 0.996136 13 6 0 -3.056805 -0.467988 -0.479438 14 6 0 -0.814544 -2.554462 -0.941458 15 6 0 0.474557 -1.415528 0.869734 16 6 0 -3.985489 -0.887740 0.477582 17 6 0 -3.549151 -0.280419 -1.777049 18 6 0 2.658456 -1.001095 1.070196 19 6 0 -5.327559 -1.112584 0.206107 20 6 0 -4.888646 -0.493094 -2.102011 21 6 0 -3.084934 2.704290 1.356065 22 6 0 2.416299 -1.385616 2.367693 23 6 0 -5.756776 -0.905735 -1.099517 24 6 0 3.951664 -0.572755 0.506310 25 6 0 -2.611861 3.799152 -0.368165 26 6 0 5.139262 -0.614064 1.258901 27 6 0 4.010801 -0.107238 -0.819293 28 6 0 6.345912 -0.201215 0.711855 29 6 0 5.213339 0.307484 -1.376587 30 6 0 6.392706 0.264630 -0.614114 31 6 0 7.636226 0.691123 -1.182595 32 1 0 -1.540983 -2.026090 1.019286 33 1 0 -0.359508 1.019343 1.139397 34 1 0 -1.841210 0.425665 1.925551 35 1 0 -0.158876 -2.148446 -1.712432 36 1 0 -1.805013 -2.721184 -1.371808 37 1 0 -0.415313 -3.518360 -0.614463 38 1 0 -1.052802 1.212435 -1.364476 39 1 0 -2.850140 0.033504 -2.542593 40 1 0 -6.007874 -1.435809 0.984262 41 1 0 -5.258277 -0.344650 -3.109982 42 1 0 -3.504673 2.338154 2.282317 43 1 0 3.104592 -1.445404 3.197572 44 1 0 -2.617175 4.566066 -1.130072 45 1 0 5.127265 -0.977206 2.280947 46 1 0 3.098124 -0.075082 -1.402071 47 1 0 7.255183 -0.238710 1.301715 48 1 0 5.246822 0.666079 -2.399632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457579 0.000000 3 F 8.784491 4.697074 0.000000 4 O 4.674962 4.289109 6.324007 0.000000 5 N 5.155356 3.642761 6.245112 2.954563 0.000000 6 N 2.575861 5.338002 8.756418 3.149219 4.802189 7 N 6.021774 4.783937 6.616475 2.806756 1.362279 8 N 7.242198 5.020500 6.470798 4.819633 2.199063 9 N 9.388162 12.862910 15.851587 9.567665 11.047225 10 C 3.913737 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110376 6.392894 2.404877 3.867849 12 C 3.743287 2.972527 6.414676 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948431 14 C 3.922589 4.126605 6.419974 2.829401 5.063887 15 C 1.768499 4.155888 7.867703 3.051564 4.330732 16 C 5.261366 1.363008 3.601369 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762170 3.700684 18 C 2.554216 6.269529 10.021436 4.438879 5.672151 19 C 6.561745 2.344075 2.353298 4.887276 4.552743 20 C 7.443156 4.124157 2.363614 4.154453 4.703515 21 C 6.040742 3.852518 6.157226 4.231517 1.348350 22 C 1.725421 6.026379 10.193869 5.194646 5.923444 23 C 7.528233 3.603187 1.347453 5.014517 5.039113 24 C 4.000362 7.645587 11.182515 5.224101 6.603767 25 C 7.163258 5.423257 6.704747 4.054562 2.099989 26 C 4.729097 8.739261 12.489300 6.597847 7.739360 27 C 4.998041 8.070459 11.126621 4.928779 6.659627 28 C 6.106560 10.013481 13.596020 7.515102 8.744694 29 C 6.318788 9.433636 12.350861 6.095780 7.801739 30 C 6.798240 10.333815 13.540945 7.306321 8.779788 31 C 8.226541 11.725272 14.803641 8.529973 10.010768 32 H 2.780860 2.353673 6.086633 3.314588 4.138788 33 H 3.351900 3.896304 7.469961 2.606863 2.077618 34 H 3.478415 2.310722 6.369324 3.366453 2.063602 35 H 4.396069 4.981464 6.980442 2.540939 5.224347 36 H 4.792159 3.946025 5.489963 3.113946 5.218879 37 H 3.806424 4.633741 7.103602 3.859609 5.974479 38 H 5.276015 4.629979 6.438369 0.978157 2.462051 39 H 6.520612 4.506284 4.508743 2.339900 3.893335 40 H 6.955269 2.578507 2.616222 5.859021 5.251830 41 H 8.399979 5.207719 2.603165 4.774824 5.498989 42 H 5.943782 3.474257 6.167607 4.903225 2.136897 43 H 2.457794 6.838927 11.153087 6.242425 6.757206 44 H 8.098454 6.428125 7.214906 4.653271 3.141503 45 H 4.459626 8.716002 12.724783 7.100434 7.999782 46 H 4.926662 7.452086 10.206549 3.994578 5.999494 47 H 6.805867 10.871036 14.588057 8.555692 9.653812 48 H 7.141061 9.908670 12.471235 6.240731 8.094066 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642120 12.615626 0.000000 10 C 3.241514 3.009683 4.532243 10.400029 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411316 1.555437 13 C 4.693645 3.474144 4.460140 11.857892 1.542538 14 C 3.050988 5.430213 7.080512 10.145194 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359456 4.739067 12.953577 2.585483 17 C 5.533396 3.768997 4.793828 12.268260 2.560017 18 C 1.384441 6.012519 7.770604 6.883893 4.468701 19 C 6.874405 5.290694 5.302364 14.259844 3.879736 20 C 6.870975 4.801306 5.348179 13.630009 3.857804 21 C 6.051687 2.209457 1.326262 12.223758 3.629637 22 C 2.320325 6.532474 7.996600 7.796692 4.857185 23 C 7.427014 5.450257 5.564812 14.544831 4.347098 24 C 2.462242 6.700531 8.589663 5.409709 5.570159 25 C 6.402059 1.327313 1.358541 11.662788 4.163407 26 C 3.756075 7.885415 9.661464 4.843462 6.866001 27 C 2.839150 6.478304 8.550108 4.846444 5.619274 28 C 4.892881 8.727920 10.568951 3.518430 7.961467 29 C 4.227276 7.475743 9.559844 3.520946 6.910805 30 C 5.089623 8.551524 10.529240 2.596307 7.988908 31 C 6.487794 9.674373 11.654774 1.164033 9.306508 32 H 3.334805 5.009847 6.144700 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426976 2.165716 34 H 4.051309 3.318353 3.932517 11.096046 2.198731 35 H 2.827600 5.330976 7.220699 9.365196 2.846585 36 H 4.087760 5.565716 7.049369 11.111077 2.785710 37 H 3.283496 6.432211 8.037999 10.195578 3.518495 38 H 3.791745 1.953775 4.091988 9.705725 1.947463 39 H 5.313820 3.614356 5.023482 11.576240 2.721009 40 H 7.600914 6.122088 5.853162 15.093022 4.741138 41 H 7.618098 5.378659 5.937732 14.050920 4.728058 42 H 6.403148 3.239100 2.152896 12.836424 4.033929 43 H 3.363212 7.399813 8.747858 7.766863 5.879750 44 H 7.109318 2.106054 2.153127 11.815288 5.000954 45 H 4.119025 8.312187 9.931810 5.643786 7.164716 46 H 2.457041 5.730341 7.888635 5.664870 4.831830 47 H 5.859344 9.680057 11.443581 3.498817 8.942907 48 H 4.855043 7.596719 9.742299 3.503369 7.229677 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117802 1.398045 3.853120 4.508254 17 C 3.587689 3.661124 1.400493 3.653431 4.948147 18 C 3.693382 4.463465 5.945568 4.303653 2.231895 19 C 4.457544 4.424163 2.458007 4.874754 5.847797 20 C 4.763357 4.828570 2.447247 4.711097 6.200492 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628205 6.237232 4.770223 2.452578 23 C 5.091760 5.111418 2.804633 5.212384 6.554949 24 C 4.958615 5.569068 7.078228 5.360964 3.596194 25 C 5.686903 3.496408 4.291717 6.627776 6.184760 26 C 6.194849 6.717991 8.379658 6.637358 4.749027 27 C 5.235704 5.800028 7.084963 5.411819 4.131519 28 C 7.387081 7.837577 9.481637 7.716433 5.997690 29 C 6.600338 7.063817 8.354730 6.686960 5.520034 30 C 7.569651 7.996584 9.478825 7.745894 6.328445 31 C 8.946677 9.316512 10.778631 9.055798 7.742063 32 H 1.093561 2.836904 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160421 2.587852 34 H 2.782072 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761004 3.798056 3.772361 39 H 3.776799 3.894180 2.133264 3.661264 4.979687 40 H 5.166471 5.106204 3.433351 5.650705 6.483475 41 H 5.647084 5.736938 3.432412 5.415951 7.060475 42 H 5.131155 2.887205 3.962614 6.447264 5.649761 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094928 7.347583 7.024065 45 H 6.384080 6.908015 8.652054 6.940945 4.881735 46 H 4.579956 5.191896 6.236087 4.654940 3.720349 47 H 8.327712 8.744647 10.467195 8.689938 6.895534 48 H 7.060018 7.484239 8.597876 7.017002 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867355 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805970 4.352055 6.840915 4.573871 5.043306 22 C 6.693526 7.347580 1.374771 8.044522 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846108 1.474391 9.299759 9.217417 25 C 4.956722 4.416601 7.272379 5.641804 5.158813 26 C 9.162228 9.209605 2.517896 10.531440 10.576829 27 C 8.138287 7.622346 2.489575 9.448128 8.999690 28 C 10.356835 10.203587 3.790191 11.719910 11.585264 29 C 9.459647 8.791315 3.771810 10.753234 10.159590 30 C 10.498889 10.024470 4.287608 11.829374 11.404248 31 C 11.845389 11.243217 5.719866 13.162127 12.614283 32 H 2.750435 3.859999 4.323019 3.979185 4.826947 33 H 4.150024 4.513187 3.632501 5.486135 5.771247 34 H 2.901651 4.138219 4.797319 4.180589 5.133443 35 H 4.585684 3.871390 4.122717 5.609731 5.026200 36 H 3.396504 3.027139 5.370721 4.181596 3.873806 37 H 4.567152 4.653688 4.315409 5.530936 5.601406 38 H 4.050254 2.937786 4.959918 5.113315 4.262217 39 H 3.355468 1.083154 6.668379 3.873819 2.151029 40 H 2.155724 3.873639 8.677652 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727552 4.830875 7.113648 4.420538 5.399415 43 H 7.614366 8.389060 2.218597 8.953256 9.637652 44 H 5.848147 4.977507 7.979144 6.432621 5.630217 45 H 9.289909 9.603803 2.749819 10.659579 10.943636 46 H 7.373675 6.661009 2.676362 8.640300 8.028272 47 H 11.289514 11.234507 4.665268 12.660545 12.614383 48 H 9.794298 8.868631 4.638837 11.034992 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118683 8.891063 0.000000 24 C 7.808637 2.546141 9.845983 0.000000 25 C 2.096542 7.723285 5.706254 7.934616 0.000000 26 C 8.868952 3.039611 11.152168 1.406588 9.066627 27 C 7.936392 3.785969 9.804167 1.406209 7.702145 28 C 9.889277 4.425659 12.257752 2.431607 9.869705 29 C 9.059437 4.970881 11.040475 2.431449 8.628001 30 C 9.982945 5.237012 12.215371 2.813405 9.676547 31 C 11.200040 6.645678 13.488120 4.245678 10.739946 32 H 4.987354 4.229479 4.849478 5.704779 6.083193 33 H 3.211532 3.872679 6.152168 4.639157 3.882419 34 H 2.657685 4.647861 5.123995 6.047188 4.151559 35 H 6.444108 4.884758 5.766843 4.929722 6.572526 36 H 6.206066 5.795437 4.357342 6.425138 6.646283 37 H 7.052037 4.632481 5.965930 5.385463 7.644048 38 H 3.708980 5.719582 5.165677 5.633065 3.180315 39 H 4.731571 7.338951 3.378339 7.478496 4.354884 40 H 5.081558 8.537160 2.164755 10.008282 6.384886 41 H 5.827952 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995117 5.199191 8.199059 3.155421 43 H 7.676023 1.079824 9.863066 2.953293 8.538014 44 H 3.141000 8.543579 6.308616 8.499110 1.081058 45 H 9.047045 2.742929 11.397149 2.166785 9.472353 46 H 7.318636 4.048890 8.898921 2.148982 6.977290 47 H 10.750917 5.085912 13.248469 3.414307 10.791264 48 H 9.363638 5.911742 11.191071 3.414182 8.700684 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417768 33 H 5.737488 4.919883 6.828998 6.155773 7.016893 34 H 7.088896 6.485691 8.300301 7.790041 8.618190 35 H 6.265255 4.727625 7.209795 5.916509 7.067706 36 H 7.719037 6.400131 8.782338 7.643959 8.757384 37 H 6.541997 5.591797 7.647008 6.848331 7.788461 38 H 6.968491 5.261068 7.813484 6.331161 7.543008 39 H 8.871373 7.075457 9.757761 8.151952 9.444715 40 H 11.180757 10.266049 12.418311 11.598633 12.618268 41 H 11.281336 9.550886 12.218191 10.634127 11.930883 42 H 9.191332 8.490128 10.293142 9.670312 10.518884 43 H 2.930776 4.329792 4.270006 5.333138 5.316470 44 H 9.628253 8.115813 10.317780 8.917019 9.997325 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977617 2.631075 1.779307 0.000000 35 H 8.313092 3.063898 4.267091 4.763529 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103286 2.482567 4.865171 4.903080 1.774249 38 H 8.706553 4.050764 2.605249 3.473452 3.495096 39 H 10.594618 4.317732 4.553261 4.597395 3.562720 40 H 13.977860 4.505860 6.160834 4.659635 6.480029 41 H 13.078832 5.804857 6.626887 6.134029 5.586655 42 H 11.782953 4.949541 3.596887 2.559688 6.876187 43 H 6.654797 5.163671 4.723457 5.438740 5.937392 44 H 10.961304 7.016726 4.777739 5.204024 7.174053 45 H 4.590679 6.867130 5.949288 7.117163 6.727716 46 H 4.607560 5.584866 4.428549 5.976692 3.873399 47 H 2.679847 8.980369 7.719622 9.141933 8.228028 48 H 2.681615 8.062944 6.639311 8.306937 6.133137 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718242 2.451176 0.000000 40 H 4.986712 6.178162 6.089541 4.956700 0.000000 41 H 4.538083 6.305105 4.812205 2.502809 4.302947 42 H 6.468259 7.227326 4.536300 5.386983 4.711025 43 H 6.827230 5.587351 6.720143 8.402113 9.377413 44 H 7.336351 8.394760 3.707970 4.753273 7.210391 45 H 8.027487 6.749891 7.501791 9.376944 11.219761 46 H 5.571672 4.982042 4.346183 6.057593 9.511329 47 H 9.767167 8.559460 8.845169 10.815284 13.320755 48 H 7.890396 7.263342 6.407442 8.122893 11.938880 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670423 0.000000 44 H 5.916974 4.170808 9.359748 0.000000 45 H 11.718435 9.246728 2.269497 10.116287 0.000000 46 H 8.533409 7.936962 4.799431 7.367420 4.300682 47 H 13.268797 11.107489 4.719935 11.245573 2.456076 48 H 10.577489 10.065046 6.354226 8.869280 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065303732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3666 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000316 -0.000001176 -0.000000808 2 9 0.000000056 -0.000001160 -0.000000077 3 9 -0.000000050 -0.000000009 -0.000000116 4 8 -0.000000238 0.000000379 0.000000210 5 7 -0.000000144 -0.000000391 0.000001183 6 7 0.000000019 -0.000000021 -0.000000410 7 7 -0.000000399 -0.000000020 0.000001514 8 7 -0.000000349 -0.000000502 0.000001947 9 7 -0.000000277 0.000001478 0.000000116 10 6 -0.000000045 -0.000000120 0.000000172 11 6 0.000000093 -0.000000158 -0.000000654 12 6 0.000000010 -0.000000475 0.000000462 13 6 0.000000022 -0.000000058 -0.000000316 14 6 0.000000198 0.000000336 -0.000001102 15 6 0.000000286 -0.000000282 -0.000000750 16 6 0.000000095 -0.000000542 -0.000000374 17 6 -0.000000016 0.000000476 0.000000281 18 6 0.000000051 -0.000000293 -0.000000504 19 6 0.000000031 -0.000000579 -0.000000185 20 6 -0.000000079 0.000000500 0.000000112 21 6 -0.000000025 -0.000001145 0.000001298 22 6 0.000000280 -0.000000813 -0.000000696 23 6 0.000000197 0.000000011 -0.000000053 24 6 0.000000121 0.000000090 -0.000000305 25 6 -0.000000310 -0.000000048 0.000001815 26 6 0.000000197 -0.000000081 -0.000000527 27 6 -0.000000129 0.000000731 -0.000000287 28 6 -0.000000087 0.000000200 -0.000000294 29 6 -0.000000083 0.000001075 -0.000000105 30 6 -0.000000028 0.000000838 -0.000000115 31 6 0.000000041 0.000001282 -0.000000137 32 1 0.000000328 -0.000000605 -0.000000808 33 1 -0.000000069 -0.000000535 0.000000535 34 1 0.000000081 -0.000000998 0.000000295 35 1 0.000000090 0.000000761 -0.000000919 36 1 0.000000179 0.000000459 -0.000001090 37 1 0.000000274 0.000000219 -0.000001536 38 1 -0.000000193 0.000000519 0.000000626 39 1 -0.000000112 0.000000909 0.000000218 40 1 0.000000168 -0.000000992 -0.000000282 41 1 -0.000000144 0.000000931 0.000000165 42 1 -0.000000126 -0.000001311 0.000001306 43 1 0.000000279 -0.000001162 -0.000000802 44 1 -0.000000489 0.000000316 0.000002231 45 1 0.000000182 -0.000000547 -0.000000660 46 1 -0.000000077 0.000000889 -0.000000163 47 1 0.000000071 0.000000074 -0.000000433 48 1 -0.000000197 0.000001550 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000065 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -6.37D-12 DEPred=-1.61D-11 R= 3.94D-01 Trust test= 3.94D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-5.49885100D-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= 1.45795140D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.703338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573593 2 9 0 -3.572333 -1.095911 1.759670 3 9 0 -7.055162 -1.116402 -1.391835 4 8 0 -0.881665 0.251763 -1.296563 5 7 0 -2.100861 2.061813 0.695100 6 7 0 1.546229 -1.029833 0.246297 7 7 0 -1.783319 2.763934 -0.428287 8 7 0 -3.431118 3.812778 0.715481 9 7 0 8.647339 1.037881 -1.643444 10 6 0 -1.568007 -0.225722 -0.156627 11 6 0 -0.895568 -1.586825 0.253542 12 6 0 -1.421190 0.808181 0.996141 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814546 -2.554461 -0.941470 15 6 0 0.474557 -1.415538 0.869727 16 6 0 -3.985493 -0.887742 0.477580 17 6 0 -3.549151 -0.280409 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327564 -1.112581 0.206102 20 6 0 -4.888647 -0.493078 -2.102011 21 6 0 -3.084925 2.704286 1.356080 22 6 0 2.416300 -1.385634 2.367686 23 6 0 -5.756779 -0.905723 -1.099521 24 6 0 3.951662 -0.572755 0.506308 25 6 0 -2.611848 3.799155 -0.368145 26 6 0 5.139248 -0.613996 1.258922 27 6 0 4.010810 -0.107300 -0.819316 28 6 0 6.345897 -0.201146 0.711875 29 6 0 5.213348 0.307422 -1.376612 30 6 0 6.392703 0.264633 -0.614117 31 6 0 7.636223 0.691127 -1.182598 32 1 0 -1.540982 -2.026101 1.019279 33 1 0 -0.359505 1.019331 1.139404 34 1 0 -1.841209 0.425655 1.925555 35 1 0 -0.158880 -2.148440 -1.712442 36 1 0 -1.805016 -2.721180 -1.371820 37 1 0 -0.415315 -3.518362 -0.614481 38 1 0 -1.052802 1.212435 -1.364469 39 1 0 -2.850139 0.033517 -2.542588 40 1 0 -6.007881 -1.435808 0.984255 41 1 0 -5.258276 -0.344625 -3.109981 42 1 0 -3.504666 2.338148 2.282330 43 1 0 3.104594 -1.445434 3.197562 44 1 0 -2.617159 4.566073 -1.130048 45 1 0 5.127242 -0.977081 2.280988 46 1 0 3.098143 -0.075193 -1.402112 47 1 0 7.255159 -0.238587 1.301753 48 1 0 5.246840 0.665967 -2.399673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457589 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674964 4.289111 6.324003 0.000000 5 N 5.155361 3.642768 6.245114 2.954563 0.000000 6 N 2.575860 5.338009 8.756420 3.149218 4.802183 7 N 6.021778 4.783944 6.616476 2.806757 1.362279 8 N 7.242204 5.020508 6.470803 4.819633 2.199063 9 N 9.388164 12.862917 15.851586 9.567665 11.047218 10 C 3.913739 2.906328 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392899 2.404875 3.867850 12 C 3.743293 2.972534 6.414677 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948434 14 C 3.922587 4.126610 6.419979 2.829398 5.063888 15 C 1.768499 4.155897 7.867707 3.051564 4.330733 16 C 5.261373 1.363008 3.601369 3.752306 3.506998 17 C 6.304472 3.629593 3.624828 2.762165 3.700684 18 C 2.554216 6.269536 10.021438 4.438879 5.672145 19 C 6.561752 2.344075 2.353298 4.887275 4.552747 20 C 7.443160 4.124157 2.363614 4.154448 4.703515 21 C 6.040749 3.852525 6.157229 4.231517 1.348350 22 C 1.725421 6.026387 10.193874 5.194647 5.923443 23 C 7.528239 3.603186 1.347453 5.014513 5.039114 24 C 4.000363 7.645594 11.182516 5.224100 6.603758 25 C 7.163262 5.423264 6.704750 4.054563 2.099989 26 C 4.729097 8.739258 12.489297 6.597835 7.739317 27 C 4.998042 8.070475 11.126626 4.928793 6.659657 28 C 6.106560 10.013479 13.596017 7.515092 8.744655 29 C 6.318789 9.433652 12.350864 6.095792 7.801764 30 C 6.798241 10.333822 13.540944 7.306321 8.779780 31 C 8.226543 11.725279 14.803639 8.529974 10.010761 32 H 2.780858 2.353682 6.086641 3.314587 4.138792 33 H 3.351904 3.896311 7.469962 2.606865 2.077617 34 H 3.478423 2.310729 6.369326 3.366453 2.063602 35 H 4.396067 4.981469 6.980444 2.540935 5.224346 36 H 4.792158 3.946028 5.489968 3.113941 5.218880 37 H 3.806421 4.633748 7.103608 3.859606 5.974481 38 H 5.276017 4.629983 6.438366 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339893 3.893331 40 H 6.955278 2.578506 2.616222 5.859020 5.251835 41 H 8.399982 5.207719 2.603164 4.774819 5.498988 42 H 5.943791 3.474265 6.167611 4.903225 2.136897 43 H 2.457794 6.838936 11.153092 6.242427 6.757208 44 H 8.098458 6.428132 7.214909 4.653272 3.141504 45 H 4.459626 8.715991 12.724779 7.100415 7.999712 46 H 4.926664 7.452112 10.206557 3.994610 5.999561 47 H 6.805867 10.871028 14.588051 8.555676 9.653754 48 H 7.141063 9.908690 12.471239 6.240752 8.094116 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642110 12.615614 0.000000 10 C 3.241513 3.009684 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555438 13 C 4.693645 3.474148 4.460145 11.857891 1.542538 14 C 3.050991 5.430212 7.080514 10.145194 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577040 16 C 5.538378 4.359461 4.739074 12.953579 2.585484 17 C 5.533395 3.768997 4.793830 12.268256 2.560016 18 C 1.384441 6.012511 7.770596 6.883894 4.468700 19 C 6.874408 5.290697 5.302371 14.259846 3.879737 20 C 6.870974 4.801306 5.348182 13.630005 3.857804 21 C 6.051682 2.209456 1.326262 12.223750 3.629638 22 C 2.320325 6.532471 7.996597 7.796694 4.857185 23 C 7.427016 5.450258 5.564816 14.544829 4.347098 24 C 2.462242 6.700520 8.589650 5.409710 5.570158 25 C 6.402052 1.327313 1.358541 11.662775 4.163409 26 C 3.756077 7.885367 9.661409 4.843463 6.865989 27 C 2.839148 6.478335 8.550141 4.846444 5.619286 28 C 4.892883 8.727876 10.568899 3.518430 7.961456 29 C 4.227274 7.475769 9.559873 3.520947 6.910816 30 C 5.089623 8.551513 10.529227 2.596307 7.988908 31 C 6.487794 9.674363 11.654761 1.164033 9.306507 32 H 3.334805 5.009851 6.144707 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426974 2.165717 34 H 4.051307 3.318353 3.932517 11.096045 2.198730 35 H 2.827603 5.330973 7.220698 9.365196 2.846585 36 H 4.087762 5.565717 7.049372 11.111077 2.785710 37 H 3.283500 6.432211 8.038002 10.195578 3.518495 38 H 3.791741 1.953776 4.091988 9.705721 1.947464 39 H 5.313816 3.614353 5.023481 11.576234 2.721007 40 H 7.600919 6.122093 5.853170 15.093025 4.741139 41 H 7.618097 5.378657 5.937733 14.050914 4.728057 42 H 6.403145 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399814 8.747860 7.766866 5.879752 44 H 7.109310 2.106054 2.153127 11.815271 5.000957 45 H 4.119030 8.312113 9.931722 5.643786 7.164696 46 H 2.457036 5.730414 7.888711 5.664870 4.831857 47 H 5.859346 9.679992 11.443504 3.498818 8.942890 48 H 4.855040 7.596773 9.742359 3.503369 7.229695 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175932 3.117805 1.398046 3.853123 4.508259 17 C 3.587690 3.661123 1.400493 3.653432 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874758 5.847802 20 C 4.763359 4.828569 2.447246 4.711099 6.200494 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628205 6.237233 4.770224 2.452578 23 C 5.091763 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569062 7.078228 5.360967 3.596194 25 C 5.686905 3.496408 4.291722 6.627777 6.184759 26 C 6.194852 6.717960 8.379649 6.637379 4.749029 27 C 5.235702 5.800053 7.084972 5.411801 4.131518 28 C 7.387083 7.837550 9.481628 7.716450 5.997691 29 C 6.600336 7.063838 8.354738 6.686945 5.520033 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778631 9.055799 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761004 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661263 4.979685 40 H 5.166477 5.106208 3.433352 5.650710 6.483481 41 H 5.647085 5.736936 3.432412 5.415954 7.060475 42 H 5.131158 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514322 7.241449 5.806995 3.512379 44 H 6.537304 4.480265 5.094934 7.347584 7.024064 45 H 6.384087 6.907963 8.652039 6.940981 4.881739 46 H 4.579951 5.191949 6.236107 4.654900 3.720346 47 H 8.327715 8.744607 10.467182 8.689963 6.895536 48 H 7.060014 7.484277 8.597890 7.016973 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867354 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805976 4.352056 6.840909 4.573877 5.043307 22 C 6.693530 7.347580 1.374771 8.044527 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299762 9.217415 25 C 4.956728 4.416603 7.272370 5.641809 5.158814 26 C 9.162223 9.209596 2.517896 10.531437 10.576822 27 C 8.138298 7.622351 2.489576 9.448137 8.999693 28 C 10.356830 10.203578 3.790191 11.719907 11.585256 29 C 9.459657 8.791319 3.771811 10.753242 10.159592 30 C 10.498891 10.024467 4.287608 11.829376 11.404245 31 C 11.845392 11.243214 5.719867 13.162128 12.614279 32 H 2.750442 3.860002 4.323019 3.979193 4.826952 33 H 4.150027 4.513186 3.632495 5.486137 5.771246 34 H 2.901654 4.138218 4.797318 4.180593 5.133443 35 H 4.585687 3.871390 4.122720 5.609734 5.026200 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567157 4.653689 4.315414 5.530942 5.601409 38 H 4.050255 2.937782 4.959914 5.113314 4.262212 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727558 4.830876 7.113643 4.420544 5.399416 43 H 7.614372 8.389061 2.218597 8.953263 9.637653 44 H 5.848154 4.977510 7.979134 6.432627 5.630220 45 H 9.289898 9.603791 2.749820 10.659572 10.943627 46 H 7.373694 6.661022 2.676363 8.640316 8.028281 47 H 11.289504 11.234495 4.665268 12.660538 12.614373 48 H 9.794313 8.868638 4.638838 11.035004 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808627 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706257 7.934603 0.000000 26 C 8.868904 3.039610 11.152164 1.406588 9.066572 27 C 7.936424 3.785972 9.804172 1.406209 7.702178 28 C 9.889233 4.425659 12.257747 2.431607 9.869653 29 C 9.059464 4.970883 11.040479 2.431449 8.628029 30 C 9.982936 5.237014 12.215370 2.813406 9.676533 31 C 11.200032 6.645679 13.488119 4.245679 10.739932 32 H 4.987360 4.229478 4.849485 5.704778 6.083199 33 H 3.211531 3.872677 6.152169 4.639150 3.882418 34 H 2.657685 4.647863 5.123997 6.047185 4.151559 35 H 6.444107 4.884758 5.766845 4.929725 6.572524 36 H 6.206069 5.795437 4.357347 6.425141 6.646285 37 H 7.052040 4.632482 5.965935 5.385468 7.644049 38 H 3.708979 5.719581 5.165674 5.633060 3.180315 39 H 4.731569 7.338948 3.378339 7.478491 4.354883 40 H 5.081565 8.537167 2.164755 10.008286 6.384893 41 H 5.827951 9.486182 2.145993 9.897098 5.629579 42 H 1.080824 6.995118 5.199195 8.199051 3.155421 43 H 7.676026 1.079824 9.863070 2.953294 8.538014 44 H 3.141000 8.543574 6.308620 8.499095 1.081058 45 H 9.046967 2.742926 11.397143 2.166785 9.472267 46 H 7.318705 4.048893 8.898931 2.148983 6.977367 47 H 10.750850 5.085910 13.248461 3.414307 10.791188 48 H 9.363692 5.911745 11.191078 3.414182 8.700744 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101100 7.537015 8.417767 33 H 5.737450 4.919913 6.828965 6.155797 7.016888 34 H 7.088868 6.485714 8.300278 7.790061 8.618188 35 H 6.265276 4.727604 7.209812 5.916492 7.067707 36 H 7.719056 6.400114 8.782354 7.643944 8.757385 37 H 6.542030 5.591770 7.647035 6.848308 7.788464 38 H 6.968465 5.261089 7.813460 6.331179 7.543003 39 H 8.871361 7.075459 9.757749 8.151953 9.444709 40 H 11.180755 10.266059 12.418309 11.598642 12.618271 41 H 11.281329 9.550887 12.218184 10.634127 11.930878 42 H 9.191287 8.490159 10.293101 9.670339 10.518877 43 H 2.930773 4.329797 4.270004 5.333143 5.316473 44 H 9.628195 8.115845 10.317724 8.917048 9.997309 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977616 2.631080 1.779306 0.000000 35 H 8.313093 3.063898 4.267089 4.763531 0.000000 36 H 10.040749 2.504037 4.731508 4.558132 1.775899 37 H 9.103287 2.482567 4.865171 4.903084 1.774250 38 H 8.706549 4.050764 2.605250 3.473452 3.495092 39 H 10.594612 4.317733 4.553257 4.597392 3.562718 40 H 13.977864 4.505869 6.160838 4.659640 6.480033 41 H 13.078827 5.804862 6.626885 6.134029 5.586655 42 H 11.782946 4.949548 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723459 5.438745 5.937392 44 H 10.961287 7.016732 4.777739 5.204024 7.174051 45 H 4.590678 6.867137 5.949225 7.117114 6.727752 46 H 4.607560 5.584859 4.428613 5.976739 3.873352 47 H 2.679847 8.980373 7.719574 9.141896 8.228054 48 H 2.681615 8.062939 6.639355 8.306972 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832113 0.000000 39 H 3.170385 4.718242 2.451170 0.000000 40 H 4.986717 6.178169 6.089540 4.956700 0.000000 41 H 4.538086 6.305109 4.812200 2.502809 4.302947 42 H 6.468263 7.227331 4.536299 5.386981 4.711033 43 H 6.827229 5.587349 6.720144 8.402111 9.377421 44 H 7.336354 8.394761 3.707971 4.753274 7.210398 45 H 8.027521 6.749948 7.501752 9.376929 11.219755 46 H 5.571636 4.981984 4.346233 6.057603 9.511345 47 H 9.767191 8.559501 8.845135 10.815269 13.320749 48 H 7.890368 7.263299 6.407477 8.122898 11.938892 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670428 0.000000 44 H 5.916975 4.170808 9.359748 0.000000 45 H 11.718428 9.246653 2.269487 10.116198 0.000000 46 H 8.533414 7.937028 4.799437 7.367499 4.300682 47 H 13.268787 11.107426 4.719932 11.245491 2.456074 48 H 10.577490 10.065098 6.354233 8.869343 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060555429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3279 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001035 -0.000000779 2 9 0.000000297 -0.000001066 -0.000000521 3 9 0.000000046 -0.000000005 -0.000000097 4 8 0.000000042 0.000000671 0.000000192 5 7 -0.000000175 -0.000000534 0.000000882 6 7 0.000000234 0.000000082 -0.000000560 7 7 -0.000000202 0.000000030 0.000001360 8 7 -0.000000367 -0.000000687 0.000001977 9 7 -0.000000089 0.000001550 0.000000022 10 6 0.000000042 -0.000000008 -0.000000127 11 6 0.000000169 -0.000000228 -0.000000603 12 6 -0.000000074 -0.000000633 0.000000512 13 6 -0.000000050 -0.000000078 0.000000282 14 6 0.000000140 0.000000353 -0.000001049 15 6 0.000000058 -0.000000423 -0.000000503 16 6 0.000000154 -0.000000604 0.000000108 17 6 -0.000000102 0.000000490 -0.000000058 18 6 0.000000199 -0.000000199 -0.000000620 19 6 0.000000195 -0.000000569 -0.000000154 20 6 -0.000000042 0.000000532 0.000000001 21 6 -0.000000245 -0.000000773 0.000001569 22 6 0.000000209 -0.000000890 -0.000000757 23 6 -0.000000156 -0.000000049 -0.000000094 24 6 -0.000000007 0.000000146 -0.000000526 25 6 -0.000000315 -0.000000149 0.000001891 26 6 0.000000023 -0.000000143 -0.000000477 27 6 0.000000045 0.000000720 -0.000000130 28 6 0.000000175 0.000000283 -0.000000454 29 6 -0.000000143 0.000001090 -0.000000057 30 6 -0.000000098 0.000000851 -0.000000209 31 6 -0.000000294 0.000001147 0.000000060 32 1 0.000000117 -0.000000598 -0.000000774 33 1 -0.000000040 -0.000000581 0.000000505 34 1 0.000000026 -0.000001082 0.000000355 35 1 0.000000104 0.000000754 -0.000000919 36 1 0.000000152 0.000000453 -0.000001097 37 1 0.000000277 0.000000251 -0.000001512 38 1 -0.000000167 0.000000495 0.000000664 39 1 -0.000000184 0.000000869 0.000000193 40 1 0.000000166 -0.000000978 -0.000000313 41 1 -0.000000136 0.000000935 0.000000144 42 1 -0.000000089 -0.000001370 0.000001257 43 1 0.000000290 -0.000001184 -0.000000733 44 1 -0.000000472 0.000000254 0.000002245 45 1 0.000000207 -0.000000596 -0.000000657 46 1 -0.000000055 0.000000917 -0.000000131 47 1 0.000000086 0.000000048 -0.000000435 48 1 -0.000000184 0.000001541 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002245 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000069 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.50D-11 DEPred=-1.70D-11 R= 8.81D-01 Trust test= 8.81D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.49795407D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99501 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 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.012448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798311 2.573599 2 9 0 -3.572323 -1.095904 1.759671 3 9 0 -7.055160 -1.116417 -1.391825 4 8 0 -0.881663 0.251766 -1.296566 5 7 0 -2.100866 2.061817 0.695091 6 7 0 1.546231 -1.029830 0.246299 7 7 0 -1.783327 2.763934 -0.428298 8 7 0 -3.431130 3.812776 0.715467 9 7 0 8.647344 1.037874 -1.643440 10 6 0 -1.568006 -0.225718 -0.156631 11 6 0 -0.895567 -1.586819 0.253544 12 6 0 -1.421191 0.808187 0.996136 13 6 0 -3.056806 -0.467987 -0.479438 14 6 0 -0.814544 -2.554460 -0.941464 15 6 0 0.474557 -1.415530 0.869730 16 6 0 -3.985488 -0.887740 0.477582 17 6 0 -3.549153 -0.280415 -1.777048 18 6 0 2.658456 -1.001096 1.070195 19 6 0 -5.327559 -1.112584 0.206108 20 6 0 -4.888649 -0.493090 -2.102009 21 6 0 -3.084932 2.704288 1.356070 22 6 0 2.416299 -1.385621 2.367690 23 6 0 -5.756778 -0.905732 -1.099515 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611861 3.799152 -0.368159 26 6 0 5.139257 -0.614043 1.258909 27 6 0 4.010806 -0.107258 -0.819300 28 6 0 6.345908 -0.201194 0.711863 29 6 0 5.213344 0.307463 -1.376594 30 6 0 6.392706 0.264629 -0.614114 31 6 0 7.636228 0.691122 -1.182594 32 1 0 -1.540983 -2.026092 1.019281 33 1 0 -0.359507 1.019341 1.139397 34 1 0 -1.841209 0.425662 1.925551 35 1 0 -0.158876 -2.148443 -1.712437 36 1 0 -1.805013 -2.721181 -1.371815 37 1 0 -0.415314 -3.518359 -0.614470 38 1 0 -1.052802 1.212438 -1.364475 39 1 0 -2.850143 0.033509 -2.542593 40 1 0 -6.007873 -1.435810 0.984263 41 1 0 -5.258280 -0.344643 -3.109979 42 1 0 -3.504671 2.338151 2.282321 43 1 0 3.104592 -1.445413 3.197568 44 1 0 -2.617175 4.566068 -1.130064 45 1 0 5.127257 -0.977166 2.280961 46 1 0 3.098132 -0.075118 -1.402084 47 1 0 7.255175 -0.238672 1.301729 48 1 0 5.246831 0.666041 -2.399644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457576 0.000000 3 F 8.784489 4.697074 0.000000 4 O 4.674963 4.289108 6.324007 0.000000 5 N 5.155356 3.642762 6.245112 2.954563 0.000000 6 N 2.575860 5.338000 8.756419 3.149220 4.802188 7 N 6.021775 4.783938 6.616474 2.806756 1.362279 8 N 7.242198 5.020502 6.470797 4.819633 2.199063 9 N 9.388163 12.862909 15.851590 9.567667 11.047226 10 C 3.913737 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110375 6.392895 2.404877 3.867849 12 C 3.743288 2.972526 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948431 14 C 3.922588 4.126604 6.419975 2.829401 5.063887 15 C 1.768499 4.155887 7.867703 3.051565 4.330732 16 C 5.261364 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762170 3.700684 18 C 2.554217 6.269527 10.021436 4.438881 5.672150 19 C 6.561742 2.344075 2.353298 4.887277 4.552743 20 C 7.443156 4.124157 2.363614 4.154454 4.703515 21 C 6.040742 3.852518 6.157225 4.231517 1.348350 22 C 1.725421 6.026376 10.193868 5.194647 5.923444 23 C 7.528232 3.603187 1.347453 5.014517 5.039112 24 C 4.000363 7.645585 11.182516 5.224102 6.603766 25 C 7.163258 5.423257 6.704746 4.054562 2.099988 26 C 4.729097 8.739255 12.489299 6.597845 7.739348 27 C 4.998041 8.070461 11.126625 4.928785 6.659640 28 C 6.106560 10.013476 13.596020 7.515101 8.744684 29 C 6.318788 9.433638 12.350864 6.095786 7.801750 30 C 6.798240 10.333814 13.540947 7.306323 8.779788 31 C 8.226542 11.725271 14.803643 8.529975 10.010769 32 H 2.780859 2.353671 6.086632 3.314588 4.138788 33 H 3.351901 3.896303 7.469961 2.606863 2.077618 34 H 3.478415 2.310721 6.369323 3.366453 2.063602 35 H 4.396069 4.981464 6.980444 2.540939 5.224347 36 H 4.792159 3.946025 5.489965 3.113945 5.218879 37 H 3.806423 4.633740 7.103602 3.859609 5.974479 38 H 5.276016 4.629980 6.438370 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339900 3.893334 40 H 6.955266 2.578507 2.616222 5.859021 5.251830 41 H 8.399979 5.207719 2.603165 4.774825 5.498988 42 H 5.943782 3.474258 6.167606 4.903225 2.136897 43 H 2.457794 6.838925 11.153086 6.242426 6.757207 44 H 8.098455 6.428125 7.214905 4.653270 3.141503 45 H 4.459626 8.715993 12.724781 7.100429 7.999761 46 H 4.926662 7.452092 10.206555 3.994591 5.999518 47 H 6.805867 10.871029 14.588056 8.555688 9.653796 48 H 7.141062 9.908674 12.471240 6.240740 8.094086 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642122 12.615628 0.000000 10 C 3.241514 3.009682 4.532243 10.400030 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474144 4.460140 11.857893 1.542538 14 C 3.050989 5.430212 7.080512 10.145194 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538374 4.359456 4.739067 12.953577 2.585483 17 C 5.533397 3.768996 4.793827 12.268263 2.560017 18 C 1.384441 6.012518 7.770602 6.883893 4.468701 19 C 6.874405 5.290694 5.302364 14.259845 3.879736 20 C 6.870976 4.801306 5.348178 13.630012 3.857804 21 C 6.051686 2.209457 1.326262 12.223759 3.629637 22 C 2.320325 6.532474 7.996599 7.796693 4.857185 23 C 7.427015 5.450256 5.564811 14.544833 4.347098 24 C 2.462242 6.700531 8.589662 5.409709 5.570159 25 C 6.402058 1.327313 1.358541 11.662790 4.163407 26 C 3.756075 7.885403 9.661449 4.843462 6.865998 27 C 2.839149 6.478318 8.550122 4.846444 5.619279 28 C 4.892882 8.727910 10.568938 3.518430 7.961464 29 C 4.227275 7.475756 9.559858 3.520946 6.910810 30 C 5.089623 8.551525 10.529241 2.596307 7.988909 31 C 6.487794 9.674375 11.654775 1.164033 9.306509 32 H 3.334805 5.009847 6.144701 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426977 2.165716 34 H 4.051308 3.318353 3.932517 11.096046 2.198730 35 H 2.827601 5.330976 7.220699 9.365196 2.846585 36 H 4.087761 5.565715 7.049369 11.111077 2.785710 37 H 3.283497 6.432211 8.037999 10.195578 3.518495 38 H 3.791745 1.953775 4.091988 9.705726 1.947463 39 H 5.313822 3.614355 5.023481 11.576244 2.721009 40 H 7.600914 6.122089 5.853163 15.093022 4.741138 41 H 7.618100 5.378658 5.937731 14.050924 4.728059 42 H 6.403147 3.239100 2.152896 12.836424 4.033929 43 H 3.363211 7.399815 8.747860 7.766864 5.879751 44 H 7.109318 2.106054 2.153127 11.815290 5.000954 45 H 4.119026 8.312166 9.931783 5.643786 7.164710 46 H 2.457039 5.730369 7.888664 5.664870 4.831840 47 H 5.859344 9.680040 11.443560 3.498817 8.942903 48 H 4.855042 7.596742 9.742324 3.503369 7.229684 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175927 3.117801 1.398045 3.853120 4.508253 17 C 3.587689 3.661123 1.400493 3.653432 4.948148 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457544 4.424162 2.458007 4.874754 5.847796 20 C 4.763357 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628205 6.237232 4.770223 2.452578 23 C 5.091760 5.111417 2.804633 5.212385 6.554949 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686903 3.496408 4.291717 6.627776 6.184760 26 C 6.194850 6.717981 8.379656 6.637365 4.749028 27 C 5.235703 5.800038 7.084967 5.411813 4.131519 28 C 7.387082 7.837569 9.481635 7.716438 5.997690 29 C 6.600337 7.063825 8.354734 6.686955 5.520034 30 C 7.569652 7.996584 9.478826 7.745894 6.328445 31 C 8.946677 9.316512 10.778632 9.055798 7.742063 32 H 1.093561 2.836904 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160420 2.587852 34 H 2.782072 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776799 3.894179 2.133264 3.661265 4.979688 40 H 5.166471 5.106204 3.433351 5.650705 6.483474 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537302 4.480265 5.094928 7.347582 7.024065 45 H 6.384083 6.907998 8.652049 6.940957 4.881736 46 H 4.579955 5.191914 6.236095 4.654927 3.720348 47 H 8.327713 8.744635 10.467191 8.689946 6.895535 48 H 7.060017 7.484253 8.597883 7.016992 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867356 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805970 4.352055 6.840914 4.573871 5.043305 22 C 6.693524 7.347581 1.374771 8.044521 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846110 1.474391 9.299759 9.217418 25 C 4.956722 4.416600 7.272378 5.641804 5.158812 26 C 9.162225 9.209605 2.517896 10.531437 10.576828 27 C 8.138290 7.622351 2.489575 9.448131 8.999694 28 C 10.356832 10.203587 3.790191 11.719908 11.585264 29 C 9.459650 8.791320 3.771810 10.753237 10.159595 30 C 10.498889 10.024473 4.287608 11.829374 11.404251 31 C 11.845390 11.243220 5.719866 13.162127 12.614286 32 H 2.750434 3.859999 4.323019 3.979184 4.826947 33 H 4.150023 4.513187 3.632500 5.486134 5.771246 34 H 2.901650 4.138219 4.797318 4.180588 5.133442 35 H 4.585685 3.871392 4.122718 5.609732 5.026202 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567152 4.653688 4.315411 5.530936 5.601406 38 H 4.050255 2.937787 4.959918 5.113316 4.262218 39 H 3.355468 1.083154 6.668381 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727552 4.830874 7.113646 4.420537 5.399414 43 H 7.614365 8.389061 2.218597 8.953255 9.637652 44 H 5.848147 4.977506 7.979144 6.432621 5.630217 45 H 9.289903 9.603801 2.749820 10.659574 10.943634 46 H 7.373681 6.661017 2.676362 8.640306 8.028279 47 H 11.289509 11.234506 4.665268 12.660541 12.614382 48 H 9.794303 8.868638 4.638837 11.034997 10.205886 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118682 8.891062 0.000000 24 C 7.808636 2.546142 9.845983 0.000000 25 C 2.096542 7.723285 5.706253 7.934616 0.000000 26 C 8.868938 3.039611 11.152167 1.406588 9.066613 27 C 7.936405 3.785970 9.804171 1.406209 7.702161 28 C 9.889266 4.425659 12.257751 2.431607 9.869693 29 C 9.059449 4.970881 11.040479 2.431449 8.628016 30 C 9.982945 5.237012 12.215372 2.813405 9.676548 31 C 11.200041 6.645678 13.488122 4.245679 10.739947 32 H 4.987354 4.229478 4.849477 5.704779 6.083193 33 H 3.211532 3.872679 6.152167 4.639156 3.882419 34 H 2.657685 4.647861 5.123994 6.047187 4.151559 35 H 6.444108 4.884758 5.766845 4.929723 6.572526 36 H 6.206066 5.795437 4.357344 6.425139 6.646282 37 H 7.052037 4.632481 5.965930 5.385464 7.644047 38 H 3.708980 5.719583 5.165678 5.633066 3.180314 39 H 4.731570 7.338952 3.378339 7.478499 4.354883 40 H 5.081558 8.537157 2.164755 10.008281 6.384887 41 H 5.827951 9.486183 2.145993 9.897103 5.629578 42 H 1.080824 6.995116 5.199190 8.199057 3.155421 43 H 7.676024 1.079824 9.863065 2.953293 8.538015 44 H 3.141000 8.543579 6.308616 8.499110 1.081058 45 H 9.047021 2.742928 11.397146 2.166785 9.472328 46 H 7.318661 4.048891 8.898927 2.148982 6.977320 47 H 10.750897 5.085911 13.248467 3.414307 10.791244 48 H 9.363659 5.911743 11.191077 3.414182 8.700709 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737477 4.919894 6.828988 6.155782 7.016893 34 H 7.088887 6.485699 8.300294 7.790048 8.618190 35 H 6.265261 4.727618 7.209801 5.916503 7.067706 36 H 7.719043 6.400125 8.782343 7.643954 8.757384 37 H 6.542008 5.591788 7.647017 6.848323 7.788462 38 H 6.968485 5.261078 7.813478 6.331170 7.543009 39 H 8.871373 7.075462 9.757762 8.151958 9.444719 40 H 11.180753 10.266051 12.418308 11.598636 12.618267 41 H 11.281337 9.550891 12.218193 10.634133 11.930886 42 H 9.191318 8.490140 10.293130 9.670323 10.518884 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628239 8.115829 10.317768 8.917035 9.997327 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977617 2.631076 1.779307 0.000000 35 H 8.313092 3.063898 4.267091 4.763529 0.000000 36 H 10.040749 2.504036 4.731509 4.558130 1.775899 37 H 9.103286 2.482567 4.865171 4.903080 1.774249 38 H 8.706554 4.050764 2.605249 3.473452 3.495096 39 H 10.594622 4.317732 4.553261 4.597395 3.562722 40 H 13.977861 4.505859 6.160833 4.659634 6.480030 41 H 13.078836 5.804857 6.626887 6.134028 5.586657 42 H 11.782953 4.949541 3.596886 2.559688 6.876188 43 H 6.654797 5.163670 4.723459 5.438741 5.937392 44 H 10.961306 7.016726 4.777739 5.204024 7.174053 45 H 4.590679 6.867132 5.949268 7.117146 6.727728 46 H 4.607560 5.584864 4.428571 5.976708 3.873384 47 H 2.679847 8.980370 7.719608 9.141921 8.228037 48 H 2.681615 8.062943 6.639327 8.306949 6.133127 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832115 0.000000 39 H 3.170384 4.718243 2.451177 0.000000 40 H 4.986713 6.178161 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812206 2.502809 4.302947 42 H 6.468260 7.227326 4.536300 5.386982 4.711025 43 H 6.827229 5.587350 6.720144 8.402115 9.377410 44 H 7.336351 8.394760 3.707970 4.753272 7.210392 45 H 8.027498 6.749909 7.501780 9.376943 11.219755 46 H 5.571660 4.982023 4.346202 6.057602 9.511334 47 H 9.767175 8.559473 8.845160 10.815284 13.320750 48 H 7.890387 7.263328 6.407457 8.122901 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670423 0.000000 44 H 5.916973 4.170808 9.359750 0.000000 45 H 11.718435 9.246703 2.269494 10.116263 0.000000 46 H 8.533416 7.936985 4.799433 7.367451 4.300682 47 H 13.268797 11.107470 4.719934 11.245552 2.456075 48 H 10.577496 10.065065 6.354228 8.869308 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693689 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065052183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 631. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2464 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000342 -0.000001157 -0.000000850 2 9 0.000000058 -0.000001176 -0.000000004 3 9 0.000000044 0.000000005 -0.000000091 4 8 -0.000000244 0.000000320 0.000000225 5 7 -0.000000100 -0.000000555 0.000001284 6 7 -0.000000066 -0.000000020 -0.000000465 7 7 -0.000000360 0.000000074 0.000001414 8 7 -0.000000204 -0.000000616 0.000001872 9 7 -0.000000273 0.000001478 0.000000112 10 6 0.000000001 -0.000000131 0.000000143 11 6 0.000000150 -0.000000183 -0.000000640 12 6 0.000000013 -0.000000540 0.000000464 13 6 0.000000090 -0.000000033 -0.000000286 14 6 0.000000206 0.000000358 -0.000001078 15 6 0.000000232 -0.000000300 -0.000000740 16 6 -0.000000001 -0.000000552 -0.000000412 17 6 -0.000000065 0.000000474 0.000000223 18 6 0.000000094 -0.000000315 -0.000000478 19 6 0.000000018 -0.000000571 -0.000000230 20 6 -0.000000103 0.000000485 0.000000150 21 6 -0.000000170 -0.000000933 0.000001292 22 6 0.000000254 -0.000000819 -0.000000632 23 6 0.000000141 -0.000000001 -0.000000062 24 6 0.000000141 0.000000103 -0.000000330 25 6 -0.000000469 0.000000072 0.000001886 26 6 0.000000186 -0.000000088 -0.000000504 27 6 -0.000000111 0.000000733 -0.000000284 28 6 -0.000000059 0.000000207 -0.000000295 29 6 -0.000000084 0.000001080 -0.000000115 30 6 -0.000000030 0.000000843 -0.000000133 31 6 0.000000029 0.000001278 -0.000000124 32 1 0.000000329 -0.000000603 -0.000000820 33 1 -0.000000027 -0.000000519 0.000000539 34 1 0.000000086 -0.000000994 0.000000305 35 1 0.000000092 0.000000759 -0.000000926 36 1 0.000000174 0.000000459 -0.000001092 37 1 0.000000273 0.000000230 -0.000001539 38 1 -0.000000221 0.000000538 0.000000633 39 1 -0.000000090 0.000000921 0.000000207 40 1 0.000000174 -0.000000988 -0.000000292 41 1 -0.000000134 0.000000930 0.000000173 42 1 -0.000000101 -0.000001338 0.000001293 43 1 0.000000279 -0.000001155 -0.000000798 44 1 -0.000000471 0.000000279 0.000002246 45 1 0.000000185 -0.000000556 -0.000000665 46 1 -0.000000096 0.000000894 -0.000000170 47 1 0.000000078 0.000000069 -0.000000436 48 1 -0.000000192 0.000001554 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000075 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -4.37D-11 DEPred=-1.01D-11 R= 4.31D+00 Trust test= 4.31D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.63054337D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.198119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798331 2.573593 2 9 0 -3.572334 -1.095912 1.759669 3 9 0 -7.055161 -1.116401 -1.391837 4 8 0 -0.881665 0.251763 -1.296562 5 7 0 -2.100860 2.061813 0.695102 6 7 0 1.546229 -1.029834 0.246297 7 7 0 -1.783318 2.763934 -0.428285 8 7 0 -3.431117 3.812778 0.715483 9 7 0 8.647338 1.037881 -1.643446 10 6 0 -1.568007 -0.225723 -0.156627 11 6 0 -0.895569 -1.586826 0.253542 12 6 0 -1.421190 0.808180 0.996142 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415539 0.869727 16 6 0 -3.985493 -0.887742 0.477579 17 6 0 -3.549151 -0.280408 -1.777047 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327564 -1.112580 0.206101 20 6 0 -4.888646 -0.493077 -2.102012 21 6 0 -3.084925 2.704285 1.356081 22 6 0 2.416300 -1.385634 2.367686 23 6 0 -5.756779 -0.905722 -1.099523 24 6 0 3.951662 -0.572755 0.506307 25 6 0 -2.611847 3.799155 -0.368143 26 6 0 5.139247 -0.613991 1.258923 27 6 0 4.010810 -0.107304 -0.819318 28 6 0 6.345896 -0.201141 0.711876 29 6 0 5.213348 0.307418 -1.376614 30 6 0 6.392702 0.264633 -0.614118 31 6 0 7.636223 0.691127 -1.182599 32 1 0 -1.540982 -2.026102 1.019278 33 1 0 -0.359505 1.019330 1.139405 34 1 0 -1.841209 0.425654 1.925556 35 1 0 -0.158880 -2.148440 -1.712442 36 1 0 -1.805016 -2.721180 -1.371820 37 1 0 -0.415315 -3.518362 -0.614482 38 1 0 -1.052802 1.212435 -1.364468 39 1 0 -2.850138 0.033518 -2.542588 40 1 0 -6.007882 -1.435808 0.984253 41 1 0 -5.258275 -0.344624 -3.109982 42 1 0 -3.504666 2.338147 2.282331 43 1 0 3.104594 -1.445433 3.197562 44 1 0 -2.617158 4.566074 -1.130045 45 1 0 5.127241 -0.977073 2.280990 46 1 0 3.098143 -0.075201 -1.402114 47 1 0 7.255157 -0.238579 1.301755 48 1 0 5.246840 0.665960 -2.399676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457591 0.000000 3 F 8.784498 4.697073 0.000000 4 O 4.674963 4.289112 6.324003 0.000000 5 N 5.155361 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338010 8.756420 3.149218 4.802183 7 N 6.021777 4.783945 6.616476 2.806758 1.362279 8 N 7.242203 5.020508 6.470803 4.819633 2.199063 9 N 9.388164 12.862918 15.851584 9.567665 11.047217 10 C 3.913738 2.906329 5.694551 1.413687 2.498438 11 C 2.854354 3.110384 6.392899 2.404875 3.867850 12 C 3.743292 2.972534 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948434 14 C 3.922587 4.126611 6.419979 2.829398 5.063888 15 C 1.768499 4.155898 7.867707 3.051564 4.330732 16 C 5.261373 1.363008 3.601369 3.752306 3.506998 17 C 6.304472 3.629593 3.624828 2.762164 3.700684 18 C 2.554216 6.269537 10.021438 4.438879 5.672144 19 C 6.561753 2.344075 2.353298 4.887274 4.552748 20 C 7.443160 4.124157 2.363614 4.154448 4.703515 21 C 6.040748 3.852525 6.157229 4.231517 1.348350 22 C 1.725421 6.026388 10.193874 5.194646 5.923442 23 C 7.528239 3.603186 1.347453 5.014512 5.039115 24 C 4.000363 7.645595 11.182516 5.224099 6.603757 25 C 7.163261 5.423265 6.704751 4.054563 2.099989 26 C 4.729097 8.739258 12.489297 6.597834 7.739314 27 C 4.998042 8.070477 11.126625 4.928793 6.659659 28 C 6.106560 10.013480 13.596016 7.515090 8.744652 29 C 6.318789 9.433653 12.350863 6.095792 7.801766 30 C 6.798241 10.333823 13.540943 7.306320 8.779779 31 C 8.226543 11.725280 14.803638 8.529973 10.010760 32 H 2.780858 2.353683 6.086641 3.314587 4.138793 33 H 3.351903 3.896312 7.469963 2.606865 2.077617 34 H 3.478422 2.310730 6.369327 3.366453 2.063602 35 H 4.396068 4.981470 6.980443 2.540935 5.224345 36 H 4.792158 3.946028 5.489968 3.113942 5.218881 37 H 3.806421 4.633749 7.103609 3.859606 5.974481 38 H 5.276017 4.629983 6.438365 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339892 3.893331 40 H 6.955279 2.578506 2.616222 5.859020 5.251835 41 H 8.399982 5.207719 2.603164 4.774818 5.498988 42 H 5.943791 3.474264 6.167611 4.903225 2.136897 43 H 2.457794 6.838937 11.153093 6.242426 6.757207 44 H 8.098457 6.428133 7.214910 4.653272 3.141504 45 H 4.459626 8.715991 12.724779 7.100413 7.999707 46 H 4.926664 7.452113 10.206557 3.994611 5.999565 47 H 6.805867 10.871029 14.588051 8.555674 9.653750 48 H 7.141063 9.908692 12.471239 6.240753 8.094119 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642108 12.615613 0.000000 10 C 3.241513 3.009685 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555438 13 C 4.693645 3.474148 4.460145 11.857891 1.542539 14 C 3.050990 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538378 4.359461 4.739074 12.953579 2.585484 17 C 5.533394 3.768997 4.793830 12.268255 2.560016 18 C 1.384441 6.012510 7.770595 6.883894 4.468700 19 C 6.874409 5.290698 5.302371 14.259846 3.879737 20 C 6.870974 4.801307 5.348183 13.630003 3.857804 21 C 6.051681 2.209456 1.326262 12.223750 3.629638 22 C 2.320325 6.532469 7.996596 7.796694 4.857185 23 C 7.427015 5.450259 5.564817 14.544828 4.347098 24 C 2.462242 6.700519 8.589650 5.409710 5.570157 25 C 6.402052 1.327313 1.358541 11.662773 4.163410 26 C 3.756077 7.885364 9.661406 4.843463 6.865988 27 C 2.839147 6.478336 8.550143 4.846445 5.619287 28 C 4.892883 8.727873 10.568896 3.518430 7.961455 29 C 4.227274 7.475770 9.559874 3.520947 6.910816 30 C 5.089623 8.551512 10.529226 2.596307 7.988907 31 C 6.487794 9.674362 11.654760 1.164033 9.306507 32 H 3.334805 5.009851 6.144707 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426973 2.165717 34 H 4.051307 3.318353 3.932518 11.096045 2.198730 35 H 2.827603 5.330974 7.220698 9.365195 2.846584 36 H 4.087762 5.565717 7.049373 11.111077 2.785710 37 H 3.283500 6.432212 8.038003 10.195578 3.518495 38 H 3.791740 1.953776 4.091988 9.705721 1.947463 39 H 5.313816 3.614354 5.023482 11.576232 2.721006 40 H 7.600920 6.122093 5.853171 15.093025 4.741139 41 H 7.618097 5.378658 5.937734 14.050912 4.728057 42 H 6.403145 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399813 8.747859 7.766867 5.879751 44 H 7.109310 2.106054 2.153127 11.815269 5.000957 45 H 4.119030 8.312108 9.931716 5.643786 7.164695 46 H 2.457035 5.730419 7.888716 5.664870 4.831858 47 H 5.859346 9.679988 11.443499 3.498818 8.942889 48 H 4.855040 7.596776 9.742363 3.503369 7.229696 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853124 4.508259 17 C 3.587690 3.661123 1.400493 3.653432 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874759 5.847803 20 C 4.763359 4.828570 2.447246 4.711099 6.200493 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091763 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569062 7.078227 5.360967 3.596194 25 C 5.686906 3.496408 4.291723 6.627778 6.184759 26 C 6.194852 6.717958 8.379649 6.637380 4.749030 27 C 5.235701 5.800055 7.084972 5.411799 4.131518 28 C 7.387084 7.837548 9.481628 7.716451 5.997691 29 C 6.600335 7.063839 8.354738 6.686943 5.520033 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055799 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237058 2.423141 2.761003 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661263 4.979684 40 H 5.166477 5.106208 3.433352 5.650710 6.483482 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131158 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514321 7.241449 5.806995 3.512379 44 H 6.537305 4.480265 5.094935 7.347584 7.024064 45 H 6.384088 6.907960 8.652038 6.940983 4.881740 46 H 4.579950 5.191952 6.236107 4.654897 3.720346 47 H 8.327716 8.744604 10.467181 8.689965 6.895536 48 H 7.060014 7.484279 8.597890 7.016971 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805976 4.352056 6.840908 4.573877 5.043307 22 C 6.693531 7.347580 1.374771 8.044528 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846105 1.474391 9.299762 9.217414 25 C 4.956729 4.416603 7.272369 5.641810 5.158815 26 C 9.162223 9.209595 2.517896 10.531437 10.576821 27 C 8.138298 7.622350 2.489576 9.448138 8.999692 28 C 10.356830 10.203576 3.790191 11.719907 11.585255 29 C 9.459658 8.791318 3.771811 10.753242 10.159591 30 C 10.498892 10.024466 4.287609 11.829376 11.404244 31 C 11.845392 11.243213 5.719867 13.162128 12.614278 32 H 2.750443 3.860003 4.323019 3.979194 4.826953 33 H 4.150028 4.513186 3.632494 5.486138 5.771246 34 H 2.901655 4.138219 4.797317 4.180594 5.133444 35 H 4.585687 3.871389 4.122720 5.609733 5.026199 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567158 4.653689 4.315414 5.530943 5.601409 38 H 4.050255 2.937782 4.959913 5.113314 4.262211 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727558 4.830876 7.113643 4.420544 5.399416 43 H 7.614372 8.389060 2.218597 8.953263 9.637653 44 H 5.848154 4.977510 7.979133 6.432628 5.630221 45 H 9.289898 9.603790 2.749821 10.659572 10.943626 46 H 7.373695 6.661021 2.676362 8.640316 8.028281 47 H 11.289504 11.234493 4.665269 12.660538 12.614371 48 H 9.794313 8.868638 4.638838 11.035004 10.205883 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118686 8.891066 0.000000 24 C 7.808627 2.546142 9.845983 0.000000 25 C 2.096542 7.723280 5.706258 7.934602 0.000000 26 C 8.868901 3.039610 11.152164 1.406588 9.066568 27 C 7.936426 3.785972 9.804172 1.406209 7.702180 28 C 9.889231 4.425659 12.257746 2.431607 9.869649 29 C 9.059466 4.970883 11.040479 2.431449 8.628031 30 C 9.982935 5.237014 12.215369 2.813406 9.676531 31 C 11.200031 6.645680 13.488118 4.245679 10.739931 32 H 4.987360 4.229478 4.849486 5.704778 6.083199 33 H 3.211531 3.872676 6.152169 4.639149 3.882418 34 H 2.657685 4.647862 5.123997 6.047184 4.151559 35 H 6.444107 4.884759 5.766844 4.929725 6.572524 36 H 6.206069 5.795437 4.357347 6.425141 6.646286 37 H 7.052040 4.632483 5.965936 5.385468 7.644049 38 H 3.708979 5.719580 5.165674 5.633059 3.180315 39 H 4.731569 7.338947 3.378339 7.478489 4.354884 40 H 5.081565 8.537168 2.164755 10.008286 6.384893 41 H 5.827952 9.486182 2.145993 9.897097 5.629580 42 H 1.080824 6.995117 5.199195 8.199051 3.155421 43 H 7.676025 1.079824 9.863070 2.953294 8.538013 44 H 3.141000 8.543573 6.308621 8.499094 1.081058 45 H 9.046962 2.742926 11.397142 2.166785 9.472262 46 H 7.318710 4.048893 8.898931 2.148982 6.977372 47 H 10.750846 5.085911 13.248460 3.414307 10.791183 48 H 9.363695 5.911746 11.191078 3.414182 8.700748 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737447 4.919914 6.828963 6.155799 7.016888 34 H 7.088867 6.485716 8.300276 7.790063 8.618188 35 H 6.265277 4.727603 7.209813 5.916490 7.067706 36 H 7.719057 6.400113 8.782355 7.643943 8.757384 37 H 6.542031 5.591768 7.647036 6.848305 7.788463 38 H 6.968463 5.261090 7.813459 6.331180 7.543003 39 H 8.871360 7.075458 9.757748 8.151952 9.444708 40 H 11.180756 10.266060 12.418310 11.598643 12.618271 41 H 11.281328 9.550885 12.218182 10.634125 11.930877 42 H 9.191285 8.490162 10.293099 9.670341 10.518877 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628191 8.115847 10.317720 8.917049 9.997307 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977616 2.631080 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763530 0.000000 36 H 10.040749 2.504037 4.731508 4.558132 1.775899 37 H 9.103286 2.482567 4.865170 4.903084 1.774250 38 H 8.706549 4.050764 2.605250 3.473452 3.495092 39 H 10.594611 4.317733 4.553257 4.597392 3.562717 40 H 13.977864 4.505870 6.160838 4.659641 6.480033 41 H 13.078825 5.804863 6.626885 6.134029 5.586654 42 H 11.782946 4.949548 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723458 5.438744 5.937392 44 H 10.961286 7.016732 4.777739 5.204024 7.174051 45 H 4.590678 6.867138 5.949221 7.117111 6.727754 46 H 4.607560 5.584859 4.428617 5.976742 3.873348 47 H 2.679847 8.980373 7.719571 9.141893 8.228056 48 H 2.681615 8.062939 6.639358 8.306974 6.133103 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718242 2.451169 0.000000 40 H 4.986717 6.178170 6.089540 4.956700 0.000000 41 H 4.538086 6.305109 4.812199 2.502809 4.302947 42 H 6.468263 7.227331 4.536299 5.386981 4.711033 43 H 6.827229 5.587349 6.720143 8.402110 9.377422 44 H 7.336355 8.394761 3.707972 4.753274 7.210399 45 H 8.027523 6.749951 7.501749 9.376928 11.219756 46 H 5.571633 4.981979 4.346236 6.057603 9.511345 47 H 9.767192 8.559503 8.845133 10.815267 13.320749 48 H 7.890366 7.263296 6.407479 8.122897 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532544 7.670427 0.000000 44 H 5.916976 4.170808 9.359746 0.000000 45 H 11.718427 9.246648 2.269486 10.116192 0.000000 46 H 8.533413 7.937032 4.799438 7.367504 4.300682 47 H 13.268785 11.107423 4.719932 11.245485 2.456074 48 H 10.577488 10.065101 6.354233 8.869347 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060346614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000001030 -0.000000768 2 9 0.000000322 -0.000001054 -0.000000543 3 9 0.000000001 -0.000000014 -0.000000110 4 8 0.000000071 0.000000692 0.000000174 5 7 -0.000000235 -0.000000481 0.000000912 6 7 0.000000249 0.000000069 -0.000000572 7 7 -0.000000145 0.000000000 0.000001286 8 7 -0.000000384 -0.000000705 0.000002011 9 7 -0.000000110 0.000001541 0.000000034 10 6 0.000000001 -0.000000016 -0.000000117 11 6 0.000000159 -0.000000219 -0.000000625 12 6 -0.000000076 -0.000000650 0.000000494 13 6 -0.000000071 -0.000000083 0.000000296 14 6 0.000000131 0.000000347 -0.000001056 15 6 0.000000094 -0.000000406 -0.000000477 16 6 0.000000185 -0.000000602 0.000000108 17 6 -0.000000099 0.000000491 -0.000000047 18 6 0.000000169 -0.000000183 -0.000000601 19 6 0.000000186 -0.000000570 -0.000000159 20 6 -0.000000045 0.000000534 -0.000000003 21 6 -0.000000239 -0.000000771 0.000001559 22 6 0.000000209 -0.000000905 -0.000000766 23 6 -0.000000104 -0.000000039 -0.000000079 24 6 0.000000004 0.000000137 -0.000000491 25 6 -0.000000308 -0.000000199 0.000001940 26 6 0.000000058 -0.000000135 -0.000000481 27 6 0.000000023 0.000000719 -0.000000151 28 6 0.000000149 0.000000282 -0.000000455 29 6 -0.000000110 0.000001095 -0.000000067 30 6 -0.000000099 0.000000841 -0.000000177 31 6 -0.000000272 0.000001157 0.000000043 32 1 0.000000107 -0.000000601 -0.000000766 33 1 -0.000000044 -0.000000575 0.000000504 34 1 0.000000012 -0.000001082 0.000000364 35 1 0.000000101 0.000000753 -0.000000913 36 1 0.000000154 0.000000453 -0.000001098 37 1 0.000000276 0.000000248 -0.000001512 38 1 -0.000000148 0.000000519 0.000000651 39 1 -0.000000195 0.000000859 0.000000200 40 1 0.000000168 -0.000000980 -0.000000306 41 1 -0.000000135 0.000000937 0.000000140 42 1 -0.000000090 -0.000001363 0.000001254 43 1 0.000000287 -0.000001186 -0.000000741 44 1 -0.000000469 0.000000259 0.000002232 45 1 0.000000203 -0.000000594 -0.000000664 46 1 -0.000000062 0.000000919 -0.000000136 47 1 0.000000076 0.000000046 -0.000000439 48 1 -0.000000190 0.000001544 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000557 RMS 0.000000080 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 4.00D-11 DEPred=-1.20D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-7.41644405D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.104640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798311 2.573598 2 9 0 -3.572321 -1.095905 1.759670 3 9 0 -7.055160 -1.116417 -1.391824 4 8 0 -0.881663 0.251768 -1.296567 5 7 0 -2.100867 2.061816 0.695093 6 7 0 1.546231 -1.029830 0.246298 7 7 0 -1.783329 2.763935 -0.428296 8 7 0 -3.431132 3.812775 0.715470 9 7 0 8.647345 1.037871 -1.643440 10 6 0 -1.568005 -0.225717 -0.156631 11 6 0 -0.895567 -1.586819 0.253543 12 6 0 -1.421192 0.808187 0.996136 13 6 0 -3.056806 -0.467986 -0.479439 14 6 0 -0.814544 -2.554459 -0.941466 15 6 0 0.474558 -1.415529 0.869729 16 6 0 -3.985487 -0.887741 0.477581 17 6 0 -3.549153 -0.280414 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327558 -1.112584 0.206108 20 6 0 -4.888649 -0.493088 -2.102009 21 6 0 -3.084933 2.704287 1.356072 22 6 0 2.416298 -1.385621 2.367690 23 6 0 -5.756778 -0.905732 -1.099515 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611862 3.799152 -0.368156 26 6 0 5.139256 -0.614037 1.258911 27 6 0 4.010807 -0.107265 -0.819302 28 6 0 6.345907 -0.201189 0.711865 29 6 0 5.213346 0.307455 -1.376597 30 6 0 6.392707 0.264628 -0.614114 31 6 0 7.636229 0.691119 -1.182594 32 1 0 -1.540983 -2.026092 1.019279 33 1 0 -0.359508 1.019341 1.139398 34 1 0 -1.841209 0.425661 1.925551 35 1 0 -0.158876 -2.148441 -1.712438 36 1 0 -1.805012 -2.721179 -1.371817 37 1 0 -0.415313 -3.518358 -0.614473 38 1 0 -1.052802 1.212440 -1.364474 39 1 0 -2.850144 0.033511 -2.542593 40 1 0 -6.007872 -1.435812 0.984263 41 1 0 -5.258281 -0.344641 -3.109979 42 1 0 -3.504672 2.338149 2.282323 43 1 0 3.104591 -1.445414 3.197568 44 1 0 -2.617178 4.566068 -1.130061 45 1 0 5.127255 -0.977154 2.280965 46 1 0 3.098135 -0.075129 -1.402089 47 1 0 7.255174 -0.238662 1.301733 48 1 0 5.246834 0.666028 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457574 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674963 4.289108 6.324008 0.000000 5 N 5.155356 3.642761 6.245111 2.954563 0.000000 6 N 2.575860 5.337999 8.756419 3.149221 4.802189 7 N 6.021775 4.783937 6.616474 2.806756 1.362279 8 N 7.242197 5.020501 6.470796 4.819633 2.199063 9 N 9.388163 12.862908 15.851591 9.567668 11.047229 10 C 3.913737 2.906324 5.694551 1.413687 2.498437 11 C 2.854354 3.110374 6.392894 2.404877 3.867849 12 C 3.743287 2.972526 6.414675 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432487 2.948431 14 C 3.922589 4.126603 6.419975 2.829401 5.063887 15 C 1.768499 4.155885 7.867702 3.051565 4.330732 16 C 5.261363 1.363008 3.601370 3.752307 3.506992 17 C 6.304470 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269526 10.021436 4.438881 5.672150 19 C 6.561741 2.344076 2.353298 4.887277 4.552742 20 C 7.443155 4.124157 2.363614 4.154454 4.703514 21 C 6.040741 3.852518 6.157224 4.231517 1.348350 22 C 1.725421 6.026374 10.193868 5.194647 5.923444 23 C 7.528231 3.603187 1.347453 5.014517 5.039112 24 C 4.000363 7.645584 11.182516 5.224103 6.603767 25 C 7.163257 5.423257 6.704745 4.054562 2.099988 26 C 4.729097 8.739253 12.489299 6.597844 7.739346 27 C 4.998041 8.070462 11.126626 4.928788 6.659645 28 C 6.106560 10.013474 13.596020 7.515100 8.744682 29 C 6.318788 9.433639 12.350866 6.095788 7.801756 30 C 6.798241 10.333813 13.540947 7.306324 8.779790 31 C 8.226542 11.725271 14.803644 8.529976 10.010772 32 H 2.780859 2.353670 6.086631 3.314588 4.138788 33 H 3.351900 3.896303 7.469961 2.606863 2.077618 34 H 3.478414 2.310720 6.369322 3.366453 2.063602 35 H 4.396069 4.981464 6.980444 2.540939 5.224347 36 H 4.792159 3.946024 5.489965 3.113945 5.218878 37 H 3.806424 4.633739 7.103602 3.859609 5.974479 38 H 5.276016 4.629979 6.438371 0.978157 2.462051 39 H 6.520613 4.506284 4.508743 2.339901 3.893334 40 H 6.955265 2.578507 2.616222 5.859021 5.251829 41 H 8.399979 5.207719 2.603165 4.774826 5.498988 42 H 5.943781 3.474258 6.167605 4.903225 2.136897 43 H 2.457794 6.838923 11.153085 6.242427 6.757207 44 H 8.098454 6.428125 7.214904 4.653270 3.141503 45 H 4.459626 8.715990 12.724780 7.100428 7.999755 46 H 4.926663 7.452093 10.206556 3.994595 5.999528 47 H 6.805867 10.871027 14.588056 8.555687 9.653793 48 H 7.141062 9.908675 12.471242 6.240743 8.094094 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642125 12.615632 0.000000 10 C 3.241515 3.009682 4.532243 10.400031 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411318 1.555437 13 C 4.693645 3.474143 4.460140 11.857894 1.542538 14 C 3.050989 5.430212 7.080512 10.145193 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538374 4.359455 4.739067 12.953577 2.585482 17 C 5.533398 3.768996 4.793827 12.268264 2.560017 18 C 1.384441 6.012519 7.770603 6.883893 4.468701 19 C 6.874405 5.290693 5.302363 14.259846 3.879736 20 C 6.870976 4.801305 5.348178 13.630013 3.857805 21 C 6.051686 2.209457 1.326262 12.223762 3.629637 22 C 2.320325 6.532474 7.996599 7.796693 4.857185 23 C 7.427015 5.450256 5.564810 14.544834 4.347098 24 C 2.462242 6.700533 8.589663 5.409709 5.570160 25 C 6.402059 1.327313 1.358541 11.662794 4.163406 26 C 3.756075 7.885401 9.661447 4.843462 6.865997 27 C 2.839149 6.478325 8.550129 4.846444 5.619281 28 C 4.892882 8.727909 10.568936 3.518430 7.961463 29 C 4.227275 7.475763 9.559865 3.520946 6.910811 30 C 5.089623 8.551528 10.529243 2.596307 7.988910 31 C 6.487794 9.674378 11.654778 1.164033 9.306509 32 H 3.334805 5.009847 6.144700 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426979 2.165716 34 H 4.051308 3.318353 3.932517 11.096048 2.198730 35 H 2.827601 5.330976 7.220699 9.365195 2.846585 36 H 4.087761 5.565715 7.049368 11.111076 2.785710 37 H 3.283497 6.432211 8.037999 10.195577 3.518495 38 H 3.791746 1.953775 4.091988 9.705728 1.947463 39 H 5.313823 3.614355 5.023481 11.576246 2.721009 40 H 7.600913 6.122088 5.853162 15.093022 4.741137 41 H 7.618101 5.378658 5.937730 14.050926 4.728059 42 H 6.403148 3.239101 2.152896 12.836427 4.033929 43 H 3.363211 7.399816 8.747859 7.766865 5.879751 44 H 7.109319 2.106054 2.153127 11.815295 5.000953 45 H 4.119027 8.312161 9.931777 5.643786 7.164709 46 H 2.457039 5.730380 7.888675 5.664870 4.831843 47 H 5.859345 9.680037 11.443556 3.498817 8.942901 48 H 4.855042 7.596752 9.742334 3.503369 7.229687 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175927 3.117801 1.398045 3.853119 4.508252 17 C 3.587689 3.661123 1.400493 3.653432 4.948148 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457543 4.424162 2.458007 4.874754 5.847796 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091759 5.111417 2.804633 5.212385 6.554949 24 C 4.958616 5.569067 7.078229 5.360965 3.596194 25 C 5.686903 3.496408 4.291716 6.627776 6.184760 26 C 6.194850 6.717980 8.379655 6.637367 4.749028 27 C 5.235703 5.800042 7.084969 5.411811 4.131519 28 C 7.387082 7.837568 9.481634 7.716440 5.997690 29 C 6.600337 7.063829 8.354736 6.686953 5.520034 30 C 7.569652 7.996585 9.478827 7.745894 6.328445 31 C 8.946677 9.316514 10.778633 9.055798 7.742063 32 H 1.093561 2.836904 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160420 2.587852 34 H 2.782072 1.089290 2.839058 4.260862 3.141260 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979689 40 H 5.166470 5.106203 3.433351 5.650705 6.483473 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537302 4.480265 5.094927 7.347582 7.024065 45 H 6.384083 6.907994 8.652048 6.940960 4.881737 46 H 4.579954 5.191921 6.236098 4.654923 3.720348 47 H 8.327713 8.744632 10.467191 8.689948 6.895535 48 H 7.060017 7.484259 8.597885 7.016989 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867357 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805970 4.352054 6.840914 4.573870 5.043304 22 C 6.693523 7.347581 1.374771 8.044520 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846110 1.474391 9.299758 9.217419 25 C 4.956721 4.416599 7.272379 5.641803 5.158811 26 C 9.162223 9.209605 2.517896 10.531436 10.576829 27 C 8.138291 7.622353 2.489575 9.448132 8.999696 28 C 10.356831 10.203587 3.790191 11.719907 11.585264 29 C 9.459651 8.791322 3.771811 10.753238 10.159596 30 C 10.498889 10.024474 4.287608 11.829374 11.404252 31 C 11.845390 11.243221 5.719866 13.162128 12.614287 32 H 2.750433 3.859999 4.323019 3.979183 4.826946 33 H 4.150023 4.513187 3.632500 5.486134 5.771246 34 H 2.901649 4.138218 4.797318 4.180587 5.133442 35 H 4.585685 3.871393 4.122718 5.609732 5.026203 36 H 3.396504 3.027140 5.370722 4.181597 3.873808 37 H 4.567151 4.653689 4.315411 5.530936 5.601406 38 H 4.050255 2.937788 4.959918 5.113316 4.262218 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727551 4.830874 7.113646 4.420537 5.399413 43 H 7.614364 8.389061 2.218597 8.953254 9.637652 44 H 5.848147 4.977505 7.979145 6.432620 5.630216 45 H 9.289901 9.603800 2.749820 10.659573 10.943634 46 H 7.373683 6.661020 2.676362 8.640308 8.028282 47 H 11.289508 11.234506 4.665268 12.660540 12.614382 48 H 9.794305 8.868640 4.638837 11.034999 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118681 8.891061 0.000000 24 C 7.808637 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706252 7.934617 0.000000 26 C 8.868935 3.039611 11.152167 1.406588 9.066611 27 C 7.936410 3.785970 9.804172 1.406209 7.702168 28 C 9.889264 4.425659 12.257751 2.431607 9.869692 29 C 9.059454 4.970882 11.040481 2.431449 8.628023 30 C 9.982947 5.237013 12.215373 2.813405 9.676551 31 C 11.200044 6.645678 13.488123 4.245679 10.739951 32 H 4.987354 4.229478 4.849477 5.704779 6.083193 33 H 3.211532 3.872679 6.152167 4.639157 3.882419 34 H 2.657685 4.647860 5.123993 6.047187 4.151559 35 H 6.444108 4.884758 5.766845 4.929723 6.572526 36 H 6.206066 5.795437 4.357344 6.425139 6.646282 37 H 7.052037 4.632482 5.965930 5.385464 7.644047 38 H 3.708980 5.719583 5.165679 5.633067 3.180314 39 H 4.731570 7.338953 3.378339 7.478500 4.354883 40 H 5.081558 8.537156 2.164755 10.008280 6.384886 41 H 5.827950 9.486183 2.145993 9.897104 5.629577 42 H 1.080824 6.995115 5.199190 8.199057 3.155421 43 H 7.676024 1.079824 9.863064 2.953293 8.538016 44 H 3.141000 8.543579 6.308615 8.499112 1.081058 45 H 9.047015 2.742928 11.397145 2.166785 9.472322 46 H 7.318670 4.048891 8.898929 2.148982 6.977331 47 H 10.750893 5.085911 13.248466 3.414307 10.791241 48 H 9.363668 5.911743 11.191079 3.414182 8.700720 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737474 4.919898 6.828987 6.155786 7.016894 34 H 7.088885 6.485702 8.300292 7.790051 8.618191 35 H 6.265263 4.727616 7.209802 5.916501 7.067705 36 H 7.719045 6.400123 8.782344 7.643952 8.757383 37 H 6.542010 5.591785 7.647018 6.848320 7.788461 38 H 6.968483 5.261081 7.813478 6.331174 7.543010 39 H 8.871374 7.075465 9.757763 8.151961 9.444720 40 H 11.180752 10.266052 12.418307 11.598637 12.618267 41 H 11.281337 9.550893 12.218194 10.634135 11.930888 42 H 9.191315 8.490145 10.293128 9.670328 10.518886 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628237 8.115836 10.317767 8.917043 9.997331 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268788 0.000000 34 H 9.977618 2.631075 1.779307 0.000000 35 H 8.313092 3.063898 4.267091 4.763529 0.000000 36 H 10.040748 2.504036 4.731509 4.558130 1.775899 37 H 9.103285 2.482567 4.865171 4.903079 1.774249 38 H 8.706556 4.050764 2.605249 3.473452 3.495097 39 H 10.594624 4.317732 4.553261 4.597395 3.562723 40 H 13.977861 4.505858 6.160833 4.659633 6.480030 41 H 13.078838 5.804857 6.626887 6.134028 5.586658 42 H 11.782955 4.949541 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438740 5.937392 44 H 10.961311 7.016726 4.777739 5.204024 7.174053 45 H 4.590679 6.867133 5.949263 7.117142 6.727731 46 H 4.607560 5.584863 4.428579 5.976713 3.873379 47 H 2.679847 8.980371 7.719605 9.141918 8.228039 48 H 2.681615 8.062942 6.639333 8.306954 6.133123 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170384 4.718244 2.451178 0.000000 40 H 4.986713 6.178161 6.089542 4.956700 0.000000 41 H 4.538084 6.305107 4.812207 2.502809 4.302947 42 H 6.468260 7.227326 4.536300 5.386983 4.711024 43 H 6.827229 5.587350 6.720144 8.402115 9.377409 44 H 7.336350 8.394760 3.707970 4.753272 7.210391 45 H 8.027501 6.749914 7.501777 9.376943 11.219753 46 H 5.571656 4.982016 4.346209 6.057605 9.511335 47 H 9.767176 8.559476 8.845158 10.815284 13.320748 48 H 7.890384 7.263323 6.407462 8.122904 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670422 0.000000 44 H 5.916972 4.170808 9.359751 0.000000 45 H 11.718435 9.246697 2.269493 10.116257 0.000000 46 H 8.533418 7.936993 4.799434 7.367463 4.300682 47 H 13.268798 11.107465 4.719934 11.245549 2.456075 48 H 10.577498 10.065073 6.354229 8.869320 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693689 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065097718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2445 923. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2844 2546. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000001169 -0.000000844 2 9 0.000000024 -0.000001185 0.000000013 3 9 0.000000046 0.000000007 -0.000000090 4 8 -0.000000280 0.000000307 0.000000241 5 7 -0.000000059 -0.000000558 0.000001261 6 7 -0.000000052 -0.000000018 -0.000000430 7 7 -0.000000432 0.000000074 0.000001513 8 7 -0.000000232 -0.000000545 0.000001854 9 7 -0.000000249 0.000001488 0.000000099 10 6 0.000000009 -0.000000117 0.000000163 11 6 0.000000142 -0.000000186 -0.000000637 12 6 0.000000016 -0.000000500 0.000000469 13 6 0.000000099 -0.000000036 -0.000000326 14 6 0.000000215 0.000000364 -0.000001078 15 6 0.000000223 -0.000000306 -0.000000765 16 6 0.000000005 -0.000000545 -0.000000429 17 6 -0.000000042 0.000000476 0.000000246 18 6 0.000000119 -0.000000319 -0.000000500 19 6 0.000000020 -0.000000574 -0.000000211 20 6 -0.000000092 0.000000488 0.000000140 21 6 -0.000000115 -0.000001020 0.000001280 22 6 0.000000261 -0.000000798 -0.000000658 23 6 0.000000121 -0.000000007 -0.000000065 24 6 0.000000123 0.000000110 -0.000000365 25 6 -0.000000431 0.000000082 0.000001822 26 6 0.000000143 -0.000000094 -0.000000514 27 6 -0.000000100 0.000000728 -0.000000251 28 6 -0.000000045 0.000000205 -0.000000288 29 6 -0.000000120 0.000001071 -0.000000101 30 6 -0.000000033 0.000000852 -0.000000160 31 6 0.000000007 0.000001268 -0.000000108 32 1 0.000000348 -0.000000603 -0.000000827 33 1 -0.000000041 -0.000000526 0.000000540 34 1 0.000000102 -0.000000989 0.000000289 35 1 0.000000092 0.000000758 -0.000000929 36 1 0.000000176 0.000000459 -0.000001090 37 1 0.000000275 0.000000227 -0.000001541 38 1 -0.000000233 0.000000505 0.000000642 39 1 -0.000000085 0.000000927 0.000000207 40 1 0.000000171 -0.000000989 -0.000000292 41 1 -0.000000138 0.000000929 0.000000172 42 1 -0.000000110 -0.000001339 0.000001309 43 1 0.000000283 -0.000001152 -0.000000794 44 1 -0.000000479 0.000000293 0.000002246 45 1 0.000000189 -0.000000559 -0.000000654 46 1 -0.000000076 0.000000894 -0.000000159 47 1 0.000000089 0.000000069 -0.000000430 48 1 -0.000000188 0.000001554 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002246 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000606 RMS 0.000000086 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -6.37D-12 DEPred=-1.10D-11 R= 5.76D-01 Trust test= 5.76D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-8.73490184D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 -0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.245888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573594 2 9 0 -3.572335 -1.095913 1.759669 3 9 0 -7.055161 -1.116400 -1.391838 4 8 0 -0.881665 0.251763 -1.296561 5 7 0 -2.100860 2.061813 0.695102 6 7 0 1.546229 -1.029834 0.246297 7 7 0 -1.783318 2.763934 -0.428283 8 7 0 -3.431117 3.812778 0.715484 9 7 0 8.647338 1.037881 -1.643447 10 6 0 -1.568007 -0.225723 -0.156626 11 6 0 -0.895569 -1.586826 0.253543 12 6 0 -1.421190 0.808180 0.996143 13 6 0 -3.056807 -0.467988 -0.479436 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415539 0.869727 16 6 0 -3.985494 -0.887743 0.477579 17 6 0 -3.549150 -0.280408 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327565 -1.112581 0.206100 20 6 0 -4.888646 -0.493077 -2.102013 21 6 0 -3.084925 2.704285 1.356082 22 6 0 2.416300 -1.385633 2.367686 23 6 0 -5.756779 -0.905722 -1.099524 24 6 0 3.951662 -0.572755 0.506307 25 6 0 -2.611846 3.799155 -0.368142 26 6 0 5.139247 -0.613990 1.258923 27 6 0 4.010810 -0.107306 -0.819319 28 6 0 6.345896 -0.201139 0.711876 29 6 0 5.213348 0.307416 -1.376615 30 6 0 6.392702 0.264633 -0.614118 31 6 0 7.636222 0.691127 -1.182600 32 1 0 -1.540982 -2.026103 1.019279 33 1 0 -0.359506 1.019329 1.139406 34 1 0 -1.841210 0.425654 1.925557 35 1 0 -0.158880 -2.148440 -1.712442 36 1 0 -1.805016 -2.721181 -1.371820 37 1 0 -0.415315 -3.518362 -0.614482 38 1 0 -1.052802 1.212435 -1.364467 39 1 0 -2.850137 0.033519 -2.542587 40 1 0 -6.007882 -1.435808 0.984251 41 1 0 -5.258274 -0.344623 -3.109983 42 1 0 -3.504666 2.338147 2.282332 43 1 0 3.104594 -1.445432 3.197562 44 1 0 -2.617156 4.566074 -1.130044 45 1 0 5.127241 -0.977069 2.280991 46 1 0 3.098144 -0.075204 -1.402115 47 1 0 7.255157 -0.238576 1.301755 48 1 0 5.246840 0.665956 -2.399678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457592 0.000000 3 F 8.784499 4.697073 0.000000 4 O 4.674963 4.289112 6.324002 0.000000 5 N 5.155360 3.642770 6.245115 2.954563 0.000000 6 N 2.575860 5.338011 8.756420 3.149217 4.802183 7 N 6.021777 4.783946 6.616477 2.806758 1.362279 8 N 7.242202 5.020509 6.470804 4.819633 2.199063 9 N 9.388164 12.862919 15.851584 9.567664 11.047217 10 C 3.913738 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110385 6.392899 2.404875 3.867851 12 C 3.743291 2.972535 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948435 14 C 3.922587 4.126611 6.419979 2.829397 5.063888 15 C 1.768499 4.155899 7.867708 3.051563 4.330732 16 C 5.261374 1.363008 3.601369 3.752306 3.506999 17 C 6.304471 3.629593 3.624828 2.762164 3.700684 18 C 2.554217 6.269539 10.021438 4.438878 5.672144 19 C 6.561754 2.344075 2.353298 4.887274 4.552748 20 C 7.443160 4.124157 2.363614 4.154447 4.703516 21 C 6.040748 3.852526 6.157230 4.231517 1.348350 22 C 1.725421 6.026389 10.193875 5.194645 5.923441 23 C 7.528240 3.603186 1.347453 5.014512 5.039115 24 C 4.000363 7.645596 11.182516 5.224099 6.603757 25 C 7.163261 5.423266 6.704752 4.054564 2.099989 26 C 4.729097 8.739259 12.489297 6.597833 7.739313 27 C 4.998042 8.070478 11.126625 4.928794 6.659660 28 C 6.106560 10.013481 13.596016 7.515090 8.744651 29 C 6.318789 9.433654 12.350862 6.095793 7.801766 30 C 6.798241 10.333824 13.540943 7.306320 8.779779 31 C 8.226543 11.725281 14.803638 8.529973 10.010760 32 H 2.780858 2.353684 6.086642 3.314587 4.138793 33 H 3.351902 3.896312 7.469963 2.606865 2.077617 34 H 3.478422 2.310731 6.369327 3.366453 2.063602 35 H 4.396068 4.981470 6.980443 2.540934 5.224345 36 H 4.792158 3.946028 5.489968 3.113942 5.218881 37 H 3.806422 4.633749 7.103609 3.859605 5.974481 38 H 5.276016 4.629983 6.438364 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339892 3.893331 40 H 6.955281 2.578506 2.616222 5.859019 5.251836 41 H 8.399982 5.207719 2.603164 4.774817 5.498988 42 H 5.943790 3.474265 6.167612 4.903224 2.136897 43 H 2.457794 6.838939 11.153093 6.242426 6.757206 44 H 8.098456 6.428134 7.214911 4.653272 3.141504 45 H 4.459626 8.715992 12.724779 7.100412 7.999705 46 H 4.926664 7.452115 10.206557 3.994612 5.999567 47 H 6.805867 10.871030 14.588051 8.555673 9.653749 48 H 7.141063 9.908693 12.471238 6.240753 8.094120 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642108 12.615612 0.000000 10 C 3.241513 3.009685 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570173 2.446447 3.625767 10.411313 1.555438 13 C 4.693645 3.474149 4.460146 11.857891 1.542539 14 C 3.050990 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359462 4.739075 12.953579 2.585485 17 C 5.533394 3.768998 4.793831 12.268254 2.560016 18 C 1.384441 6.012509 7.770594 6.883894 4.468700 19 C 6.874409 5.290699 5.302372 14.259846 3.879737 20 C 6.870974 4.801307 5.348183 13.630002 3.857804 21 C 6.051682 2.209456 1.326262 12.223750 3.629638 22 C 2.320325 6.532468 7.996595 7.796694 4.857184 23 C 7.427016 5.450259 5.564818 14.544828 4.347098 24 C 2.462242 6.700518 8.589649 5.409710 5.570157 25 C 6.402051 1.327313 1.358541 11.662773 4.163410 26 C 3.756077 7.885362 9.661404 4.843463 6.865987 27 C 2.839147 6.478337 8.550144 4.846445 5.619287 28 C 4.892883 8.727871 10.568894 3.518430 7.961454 29 C 4.227274 7.475770 9.559875 3.520947 6.910816 30 C 5.089623 8.551511 10.529226 2.596307 7.988907 31 C 6.487794 9.674361 11.654760 1.164033 9.306507 32 H 3.334805 5.009852 6.144708 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096046 2.198730 35 H 2.827602 5.330973 7.220698 9.365195 2.846584 36 H 4.087762 5.565718 7.049373 11.111076 2.785710 37 H 3.283499 6.432212 8.038003 10.195577 3.518495 38 H 3.791740 1.953776 4.091988 9.705721 1.947463 39 H 5.313815 3.614354 5.023482 11.576231 2.721006 40 H 7.600920 6.122094 5.853172 15.093025 4.741139 41 H 7.618096 5.378658 5.937734 14.050911 4.728057 42 H 6.403146 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399811 8.747857 7.766867 5.879751 44 H 7.109309 2.106054 2.153127 11.815268 5.000958 45 H 4.119030 8.312105 9.931714 5.643786 7.164694 46 H 2.457035 5.730420 7.888718 5.664870 4.831859 47 H 5.859346 9.679986 11.443497 3.498818 8.942889 48 H 4.855040 7.596778 9.742364 3.503369 7.229697 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117806 1.398046 3.853124 4.508260 17 C 3.587690 3.661123 1.400493 3.653432 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457550 4.424167 2.458007 4.874759 5.847803 20 C 4.763360 4.828570 2.447246 4.711099 6.200493 21 C 4.941913 2.548094 3.665138 6.171530 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091764 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569062 7.078227 5.360966 3.596194 25 C 5.686906 3.496408 4.291723 6.627778 6.184759 26 C 6.194852 6.717957 8.379648 6.637380 4.749030 27 C 5.235701 5.800056 7.084972 5.411798 4.131518 28 C 7.387084 7.837548 9.481627 7.716451 5.997691 29 C 6.600335 7.063840 8.354738 6.686943 5.520033 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055798 7.742063 32 H 1.093561 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761003 3.798052 3.772360 39 H 3.776797 3.894175 2.133264 3.661263 4.979684 40 H 5.166478 5.106209 3.433352 5.650711 6.483483 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131158 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514321 7.241449 5.806996 3.512379 44 H 6.537305 4.480265 5.094935 7.347584 7.024064 45 H 6.384088 6.907959 8.652038 6.940984 4.881740 46 H 4.579950 5.191954 6.236108 4.654896 3.720346 47 H 8.327716 8.744603 10.467181 8.689965 6.895536 48 H 7.060014 7.484281 8.597890 7.016970 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867352 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805977 4.352056 6.840908 4.573878 5.043307 22 C 6.693531 7.347579 1.374771 8.044529 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846104 1.474391 9.299762 9.217414 25 C 4.956730 4.416604 7.272368 5.641811 5.158816 26 C 9.162223 9.209594 2.517896 10.531437 10.576821 27 C 8.138299 7.622350 2.489576 9.448138 8.999691 28 C 10.356830 10.203576 3.790191 11.719907 11.585254 29 C 9.459658 8.791317 3.771811 10.753242 10.159590 30 C 10.498892 10.024465 4.287609 11.829376 11.404243 31 C 11.845392 11.243212 5.719867 13.162128 12.614277 32 H 2.750444 3.860003 4.323019 3.979195 4.826954 33 H 4.150028 4.513186 3.632494 5.486138 5.771246 34 H 2.901656 4.138219 4.797318 4.180594 5.133444 35 H 4.585687 3.871388 4.122720 5.609733 5.026199 36 H 3.396507 3.027141 5.370723 4.181600 3.873810 37 H 4.567158 4.653690 4.315414 5.530944 5.601409 38 H 4.050255 2.937781 4.959913 5.113313 4.262211 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155724 3.873639 8.677659 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727558 4.830876 7.113643 4.420545 5.399417 43 H 7.614373 8.389060 2.218597 8.953264 9.637653 44 H 5.848155 4.977511 7.979132 6.432629 5.630222 45 H 9.289898 9.603789 2.749820 10.659573 10.943626 46 H 7.373696 6.661021 2.676362 8.640317 8.028280 47 H 11.289504 11.234492 4.665269 12.660538 12.614370 48 H 9.794314 8.868637 4.638838 11.035004 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808627 2.546142 9.845983 0.000000 25 C 2.096542 7.723279 5.706259 7.934601 0.000000 26 C 8.868900 3.039610 11.152163 1.406588 9.066566 27 C 7.936427 3.785972 9.804172 1.406209 7.702180 28 C 9.889230 4.425659 12.257746 2.431607 9.869647 29 C 9.059467 4.970883 11.040478 2.431449 8.628031 30 C 9.982935 5.237014 12.215369 2.813406 9.676531 31 C 11.200031 6.645680 13.488117 4.245679 10.739930 32 H 4.987361 4.229478 4.849487 5.704778 6.083200 33 H 3.211531 3.872675 6.152169 4.639149 3.882418 34 H 2.657685 4.647862 5.123998 6.047185 4.151560 35 H 6.444107 4.884759 5.766844 4.929725 6.572524 36 H 6.206069 5.795437 4.357347 6.425140 6.646287 37 H 7.052041 4.632483 5.965936 5.385467 7.644050 38 H 3.708979 5.719579 5.165673 5.633059 3.180315 39 H 4.731568 7.338946 3.378339 7.478488 4.354884 40 H 5.081566 8.537169 2.164755 10.008287 6.384894 41 H 5.827952 9.486181 2.145993 9.897096 5.629581 42 H 1.080824 6.995117 5.199196 8.199051 3.155421 43 H 7.676024 1.079824 9.863071 2.953294 8.538011 44 H 3.141001 8.543571 6.308622 8.499093 1.081058 45 H 9.046960 2.742926 11.397142 2.166785 9.472259 46 H 7.318712 4.048893 8.898931 2.148982 6.977374 47 H 10.750845 5.085910 13.248460 3.414307 10.791180 48 H 9.363697 5.911746 11.191077 3.414182 8.700749 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737446 4.919916 6.828963 6.155800 7.016888 34 H 7.088866 6.485717 8.300276 7.790064 8.618189 35 H 6.265277 4.727602 7.209813 5.916489 7.067706 36 H 7.719057 6.400112 8.782355 7.643942 8.757384 37 H 6.542032 5.591766 7.647036 6.848304 7.788463 38 H 6.968463 5.261091 7.813458 6.331180 7.543003 39 H 8.871358 7.075456 9.757746 8.151950 9.444706 40 H 11.180756 10.266060 12.418310 11.598643 12.618272 41 H 11.281327 9.550884 12.218181 10.634124 11.930875 42 H 9.191284 8.490163 10.293099 9.670343 10.518878 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628188 8.115847 10.317718 8.917049 9.997306 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977617 2.631081 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558132 1.775899 37 H 9.103286 2.482567 4.865170 4.903084 1.774250 38 H 8.706548 4.050764 2.605250 3.473452 3.495091 39 H 10.594609 4.317733 4.553256 4.597392 3.562716 40 H 13.977864 4.505871 6.160839 4.659642 6.480033 41 H 13.078823 5.804863 6.626885 6.134029 5.586653 42 H 11.782946 4.949549 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723457 5.438744 5.937392 44 H 10.961284 7.016733 4.777739 5.204024 7.174051 45 H 4.590678 6.867138 5.949219 7.117111 6.727755 46 H 4.607560 5.584859 4.428619 5.976744 3.873347 47 H 2.679847 8.980373 7.719570 9.141893 8.228056 48 H 2.681615 8.062939 6.639360 8.306976 6.133101 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718242 2.451168 0.000000 40 H 4.986717 6.178170 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812198 2.502809 4.302947 42 H 6.468263 7.227331 4.536299 5.386981 4.711034 43 H 6.827229 5.587350 6.720142 8.402109 9.377423 44 H 7.336356 8.394762 3.707972 4.753275 7.210400 45 H 8.027523 6.749952 7.501748 9.376926 11.219757 46 H 5.571632 4.981977 4.346238 6.057602 9.511346 47 H 9.767193 8.559503 8.845132 10.815265 13.320750 48 H 7.890365 7.263294 6.407480 8.122896 11.938893 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916977 4.170808 9.359744 0.000000 45 H 11.718426 9.246647 2.269486 10.116189 0.000000 46 H 8.533412 7.937034 4.799438 7.367506 4.300682 47 H 13.268784 11.107422 4.719932 11.245482 2.456074 48 H 10.577487 10.065103 6.354233 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059983883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3411 3230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001022 -0.000000767 2 9 0.000000354 -0.000001045 -0.000000560 3 9 -0.000000012 -0.000000017 -0.000000113 4 8 0.000000102 0.000000726 0.000000163 5 7 -0.000000273 -0.000000426 0.000000883 6 7 0.000000236 0.000000056 -0.000000572 7 7 -0.000000106 -0.000000027 0.000001249 8 7 -0.000000411 -0.000000721 0.000002046 9 7 -0.000000127 0.000001534 0.000000043 10 6 -0.000000017 -0.000000028 -0.000000128 11 6 0.000000155 -0.000000213 -0.000000621 12 6 -0.000000083 -0.000000663 0.000000486 13 6 -0.000000091 -0.000000083 0.000000318 14 6 0.000000124 0.000000341 -0.000001063 15 6 0.000000117 -0.000000392 -0.000000477 16 6 0.000000198 -0.000000600 0.000000111 17 6 -0.000000107 0.000000488 -0.000000046 18 6 0.000000134 -0.000000171 -0.000000604 19 6 0.000000184 -0.000000570 -0.000000164 20 6 -0.000000049 0.000000533 -0.000000000 21 6 -0.000000238 -0.000000772 0.000001577 22 6 0.000000220 -0.000000921 -0.000000748 23 6 -0.000000082 -0.000000031 -0.000000080 24 6 0.000000021 0.000000133 -0.000000462 25 6 -0.000000284 -0.000000244 0.000001963 26 6 0.000000085 -0.000000131 -0.000000479 27 6 0.000000013 0.000000721 -0.000000172 28 6 0.000000135 0.000000279 -0.000000452 29 6 -0.000000088 0.000001102 -0.000000076 30 6 -0.000000093 0.000000838 -0.000000164 31 6 -0.000000260 0.000001162 0.000000033 32 1 0.000000094 -0.000000603 -0.000000758 33 1 -0.000000042 -0.000000575 0.000000503 34 1 -0.000000001 -0.000001089 0.000000375 35 1 0.000000098 0.000000752 -0.000000907 36 1 0.000000155 0.000000453 -0.000001099 37 1 0.000000274 0.000000251 -0.000001509 38 1 -0.000000131 0.000000535 0.000000641 39 1 -0.000000205 0.000000852 0.000000202 40 1 0.000000169 -0.000000980 -0.000000305 41 1 -0.000000135 0.000000937 0.000000140 42 1 -0.000000091 -0.000001352 0.000001244 43 1 0.000000286 -0.000001190 -0.000000742 44 1 -0.000000470 0.000000256 0.000002231 45 1 0.000000203 -0.000000591 -0.000000673 46 1 -0.000000072 0.000000920 -0.000000142 47 1 0.000000069 0.000000046 -0.000000444 48 1 -0.000000193 0.000001546 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002231 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000093 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -2.27D-12 DEPred=-1.25D-11 R= 1.82D-01 Trust test= 1.82D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.00772119D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.315087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798309 2.573598 2 9 0 -3.572320 -1.095905 1.759670 3 9 0 -7.055160 -1.116418 -1.391824 4 8 0 -0.881662 0.251769 -1.296566 5 7 0 -2.100868 2.061816 0.695093 6 7 0 1.546231 -1.029830 0.246298 7 7 0 -1.783330 2.763935 -0.428295 8 7 0 -3.431134 3.812775 0.715471 9 7 0 8.647346 1.037869 -1.643440 10 6 0 -1.568005 -0.225716 -0.156632 11 6 0 -0.895567 -1.586818 0.253542 12 6 0 -1.421192 0.808187 0.996136 13 6 0 -3.056805 -0.467986 -0.479439 14 6 0 -0.814543 -2.554458 -0.941467 15 6 0 0.474558 -1.415528 0.869729 16 6 0 -3.985487 -0.887741 0.477581 17 6 0 -3.549154 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327558 -1.112585 0.206108 20 6 0 -4.888649 -0.493088 -2.102009 21 6 0 -3.084935 2.704286 1.356073 22 6 0 2.416298 -1.385620 2.367690 23 6 0 -5.756777 -0.905732 -1.099515 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611864 3.799152 -0.368155 26 6 0 5.139256 -0.614035 1.258912 27 6 0 4.010808 -0.107267 -0.819303 28 6 0 6.345907 -0.201188 0.711866 29 6 0 5.213347 0.307452 -1.376598 30 6 0 6.392708 0.264626 -0.614114 31 6 0 7.636230 0.691117 -1.182594 32 1 0 -1.540983 -2.026092 1.019279 33 1 0 -0.359508 1.019342 1.139398 34 1 0 -1.841210 0.425661 1.925551 35 1 0 -0.158875 -2.148440 -1.712439 36 1 0 -1.805012 -2.721178 -1.371818 37 1 0 -0.415313 -3.518357 -0.614474 38 1 0 -1.052802 1.212441 -1.364474 39 1 0 -2.850144 0.033512 -2.542594 40 1 0 -6.007871 -1.435813 0.984263 41 1 0 -5.258282 -0.344640 -3.109978 42 1 0 -3.504673 2.338148 2.282324 43 1 0 3.104591 -1.445413 3.197568 44 1 0 -2.617180 4.566068 -1.130060 45 1 0 5.127255 -0.977151 2.280967 46 1 0 3.098137 -0.075132 -1.402090 47 1 0 7.255174 -0.238660 1.301734 48 1 0 5.246836 0.666024 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457573 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674963 4.289108 6.324008 0.000000 5 N 5.155355 3.642760 6.245111 2.954563 0.000000 6 N 2.575860 5.337999 8.756419 3.149221 4.802190 7 N 6.021774 4.783936 6.616473 2.806756 1.362279 8 N 7.242196 5.020500 6.470796 4.819633 2.199063 9 N 9.388163 12.862908 15.851592 9.567669 11.047231 10 C 3.913737 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110373 6.392894 2.404877 3.867848 12 C 3.743286 2.972525 6.414675 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948430 14 C 3.922589 4.126603 6.419975 2.829401 5.063887 15 C 1.768499 4.155884 7.867702 3.051565 4.330732 16 C 5.261362 1.363008 3.601370 3.752307 3.506991 17 C 6.304470 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269525 10.021436 4.438881 5.672151 19 C 6.561740 2.344076 2.353298 4.887277 4.552742 20 C 7.443155 4.124157 2.363614 4.154455 4.703514 21 C 6.040740 3.852517 6.157224 4.231517 1.348350 22 C 1.725421 6.026373 10.193867 5.194647 5.923444 23 C 7.528230 3.603187 1.347453 5.014518 5.039111 24 C 4.000363 7.645584 11.182516 5.224103 6.603769 25 C 7.163257 5.423256 6.704745 4.054562 2.099988 26 C 4.729097 8.739252 12.489299 6.597844 7.739346 27 C 4.998041 8.070461 11.126627 4.928789 6.659648 28 C 6.106560 10.013474 13.596020 7.515100 8.744683 29 C 6.318789 9.433639 12.350867 6.095789 7.801759 30 C 6.798241 10.333813 13.540948 7.306324 8.779792 31 C 8.226542 11.725270 14.803645 8.529977 10.010774 32 H 2.780859 2.353669 6.086631 3.314588 4.138787 33 H 3.351899 3.896302 7.469960 2.606863 2.077618 34 H 3.478413 2.310719 6.369322 3.366453 2.063602 35 H 4.396069 4.981463 6.980444 2.540940 5.224347 36 H 4.792160 3.946024 5.489964 3.113945 5.218878 37 H 3.806424 4.633738 7.103601 3.859610 5.974479 38 H 5.276015 4.629979 6.438372 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339902 3.893334 40 H 6.955264 2.578507 2.616222 5.859021 5.251829 41 H 8.399979 5.207719 2.603165 4.774826 5.498988 42 H 5.943780 3.474257 6.167605 4.903225 2.136897 43 H 2.457794 6.838922 11.153085 6.242427 6.757207 44 H 8.098454 6.428124 7.214904 4.653270 3.141503 45 H 4.459626 8.715989 12.724779 7.100428 7.999755 46 H 4.926663 7.452093 10.206557 3.994596 5.999531 47 H 6.805867 10.871026 14.588056 8.555687 9.653793 48 H 7.141062 9.908675 12.471243 6.240744 8.094098 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642129 12.615635 0.000000 10 C 3.241515 3.009682 4.532242 10.400032 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570177 2.446446 3.625767 10.411320 1.555437 13 C 4.693645 3.474143 4.460139 11.857895 1.542538 14 C 3.050989 5.430212 7.080511 10.145193 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538374 4.359455 4.739066 12.953578 2.585482 17 C 5.533398 3.768995 4.793826 12.268265 2.560018 18 C 1.384441 6.012520 7.770604 6.883894 4.468701 19 C 6.874404 5.290692 5.302362 14.259846 3.879736 20 C 6.870977 4.801305 5.348177 13.630015 3.857805 21 C 6.051687 2.209457 1.326262 12.223765 3.629637 22 C 2.320325 6.532474 7.996599 7.796693 4.857185 23 C 7.427015 5.450255 5.564809 14.544835 4.347098 24 C 2.462242 6.700534 8.589665 5.409709 5.570160 25 C 6.402060 1.327313 1.358541 11.662798 4.163406 26 C 3.756076 7.885402 9.661447 4.843462 6.865997 27 C 2.839149 6.478328 8.550133 4.846444 5.619282 28 C 4.892882 8.727911 10.568938 3.518430 7.961464 29 C 4.227275 7.475766 9.559869 3.520946 6.910812 30 C 5.089623 8.551531 10.529246 2.596307 7.988910 31 C 6.487794 9.674381 11.654782 1.164033 9.306510 32 H 3.334805 5.009846 6.144699 10.967223 2.150546 33 H 2.937443 2.743818 4.173472 9.426981 2.165716 34 H 4.051308 3.318353 3.932517 11.096049 2.198730 35 H 2.827601 5.330976 7.220700 9.365194 2.846586 36 H 4.087761 5.565714 7.049368 11.111076 2.785710 37 H 3.283497 6.432211 8.037999 10.195576 3.518495 38 H 3.791746 1.953775 4.091988 9.705729 1.947464 39 H 5.313824 3.614355 5.023481 11.576247 2.721010 40 H 7.600913 6.122087 5.853161 15.093022 4.741137 41 H 7.618101 5.378657 5.937730 14.050927 4.728059 42 H 6.403148 3.239101 2.152896 12.836430 4.033929 43 H 3.363211 7.399816 8.747860 7.766865 5.879751 44 H 7.109320 2.106054 2.153127 11.815300 5.000953 45 H 4.119027 8.312160 9.931776 5.643786 7.164708 46 H 2.457039 5.730384 7.888679 5.664870 4.831845 47 H 5.859345 9.680038 11.443557 3.498817 8.942902 48 H 4.855042 7.596756 9.742340 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497873 0.000000 16 C 3.175926 3.117800 1.398045 3.853119 4.508252 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457543 4.424161 2.458007 4.874754 5.847795 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091759 5.111416 2.804633 5.212385 6.554949 24 C 4.958616 5.569068 7.078229 5.360964 3.596194 25 C 5.686902 3.496407 4.291716 6.627776 6.184760 26 C 6.194850 6.717980 8.379655 6.637367 4.749028 27 C 5.235703 5.800044 7.084969 5.411810 4.131519 28 C 7.387082 7.837569 9.481635 7.716440 5.997690 29 C 6.600337 7.063831 8.354737 6.686952 5.520034 30 C 7.569652 7.996587 9.478827 7.745894 6.328445 31 C 8.946677 9.316516 10.778634 9.055797 7.742063 32 H 1.093561 2.836903 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839058 4.260862 3.141260 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979689 40 H 5.166470 5.106202 3.433351 5.650704 6.483472 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514320 7.241447 5.806996 3.512379 44 H 6.537302 4.480264 5.094927 7.347582 7.024065 45 H 6.384083 6.907994 8.652048 6.940961 4.881737 46 H 4.579954 5.191924 6.236099 4.654921 3.720348 47 H 8.327713 8.744633 10.467191 8.689948 6.895535 48 H 7.060017 7.484262 8.597886 7.016988 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867357 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805969 4.352054 6.840915 4.573870 5.043304 22 C 6.693523 7.347581 1.374771 8.044519 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846111 1.474391 9.299758 9.217419 25 C 4.956720 4.416599 7.272380 5.641802 5.158810 26 C 9.162223 9.209605 2.517896 10.531436 10.576829 27 C 8.138291 7.622354 2.489575 9.448133 8.999697 28 C 10.356831 10.203588 3.790191 11.719907 11.585265 29 C 9.459652 8.791323 3.771811 10.753238 10.159598 30 C 10.498889 10.024475 4.287608 11.829375 11.404253 31 C 11.845390 11.243222 5.719866 13.162128 12.614288 32 H 2.750432 3.859998 4.323019 3.979182 4.826946 33 H 4.150022 4.513187 3.632501 5.486133 5.771246 34 H 2.901648 4.138218 4.797318 4.180587 5.133441 35 H 4.585685 3.871393 4.122718 5.609732 5.026203 36 H 3.396504 3.027140 5.370722 4.181596 3.873807 37 H 4.567151 4.653689 4.315411 5.530935 5.601406 38 H 4.050256 2.937788 4.959919 5.113317 4.262219 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727551 4.830874 7.113646 4.420536 5.399413 43 H 7.614363 8.389061 2.218597 8.953253 9.637652 44 H 5.848146 4.977504 7.979146 6.432620 5.630215 45 H 9.289900 9.603801 2.749820 10.659572 10.943634 46 H 7.373684 6.661021 2.676362 8.640308 8.028283 47 H 11.289508 11.234506 4.665268 12.660540 12.614382 48 H 9.794306 8.868642 4.638838 11.035000 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118680 8.891061 0.000000 24 C 7.808638 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706251 7.934619 0.000000 26 C 8.868935 3.039611 11.152167 1.406588 9.066612 27 C 7.936413 3.785970 9.804173 1.406209 7.702171 28 C 9.889265 4.425659 12.257751 2.431607 9.869693 29 C 9.059458 4.970882 11.040481 2.431449 8.628028 30 C 9.982950 5.237013 12.215374 2.813405 9.676554 31 C 11.200047 6.645678 13.488123 4.245679 10.739955 32 H 4.987353 4.229478 4.849476 5.704779 6.083192 33 H 3.211531 3.872679 6.152167 4.639158 3.882418 34 H 2.657685 4.647860 5.123993 6.047188 4.151559 35 H 6.444108 4.884758 5.766845 4.929722 6.572527 36 H 6.206065 5.795437 4.357343 6.425139 6.646281 37 H 7.052037 4.632482 5.965930 5.385464 7.644047 38 H 3.708981 5.719583 5.165680 5.633067 3.180314 39 H 4.731570 7.338953 3.378339 7.478501 4.354883 40 H 5.081557 8.537155 2.164755 10.008280 6.384885 41 H 5.827950 9.486183 2.145993 9.897105 5.629577 42 H 1.080824 6.995115 5.199189 8.199058 3.155421 43 H 7.676023 1.079824 9.863064 2.953293 8.538016 44 H 3.141000 8.543579 6.308614 8.499114 1.081058 45 H 9.047014 2.742928 11.397145 2.166785 9.472322 46 H 7.318674 4.048891 8.898930 2.148982 6.977336 47 H 10.750894 5.085911 13.248466 3.414307 10.791242 48 H 9.363672 5.911744 11.191080 3.414182 8.700726 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737475 4.919901 6.828988 6.155789 7.016896 34 H 7.088885 6.485704 8.300293 7.790053 8.618192 35 H 6.265263 4.727615 7.209802 5.916500 7.067705 36 H 7.719045 6.400123 8.782344 7.643951 8.757383 37 H 6.542011 5.591784 7.647018 6.848319 7.788461 38 H 6.968483 5.261083 7.813478 6.331175 7.543011 39 H 8.871375 7.075466 9.757764 8.151962 9.444722 40 H 11.180751 10.266052 12.418307 11.598637 12.618267 41 H 11.281338 9.550894 12.218195 10.634136 11.930889 42 H 9.191315 8.490148 10.293129 9.670331 10.518888 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628238 8.115840 10.317769 8.917048 9.997334 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268788 0.000000 34 H 9.977620 2.631075 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763529 0.000000 36 H 10.040748 2.504036 4.731509 4.558129 1.775899 37 H 9.103284 2.482566 4.865171 4.903079 1.774249 38 H 8.706557 4.050764 2.605249 3.473452 3.495097 39 H 10.594625 4.317732 4.553262 4.597395 3.562724 40 H 13.977861 4.505857 6.160832 4.659632 6.480030 41 H 13.078839 5.804856 6.626887 6.134028 5.586659 42 H 11.782957 4.949540 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438740 5.937392 44 H 10.961315 7.016725 4.777739 5.204024 7.174054 45 H 4.590679 6.867133 5.949263 7.117141 6.727732 46 H 4.607560 5.584863 4.428582 5.976716 3.873377 47 H 2.679847 8.980371 7.719605 9.141918 8.228039 48 H 2.681615 8.062942 6.639336 8.306956 6.133122 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170384 4.718244 2.451179 0.000000 40 H 4.986713 6.178160 6.089542 4.956700 0.000000 41 H 4.538084 6.305107 4.812208 2.502809 4.302947 42 H 6.468259 7.227325 4.536301 5.386983 4.711023 43 H 6.827229 5.587350 6.720144 8.402116 9.377408 44 H 7.336349 8.394759 3.707970 4.753271 7.210390 45 H 8.027502 6.749916 7.501777 9.376943 11.219752 46 H 5.571655 4.982014 4.346211 6.057607 9.511336 47 H 9.767177 8.559476 8.845158 10.815285 13.320748 48 H 7.890382 7.263321 6.407464 8.122905 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670422 0.000000 44 H 5.916972 4.170808 9.359751 0.000000 45 H 11.718435 9.246696 2.269493 10.116257 0.000000 46 H 8.533419 7.936997 4.799434 7.367468 4.300682 47 H 13.268798 11.107466 4.719934 11.245550 2.456075 48 H 10.577500 10.065077 6.354229 8.869326 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065311941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2328 1832. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000001178 -0.000000851 2 9 -0.000000010 -0.000001195 0.000000035 3 9 0.000000060 0.000000011 -0.000000086 4 8 -0.000000310 0.000000265 0.000000245 5 7 -0.000000021 -0.000000605 0.000001295 6 7 -0.000000038 -0.000000008 -0.000000430 7 7 -0.000000466 0.000000102 0.000001536 8 7 -0.000000201 -0.000000536 0.000001819 9 7 -0.000000238 0.000001492 0.000000093 10 6 0.000000027 -0.000000111 0.000000181 11 6 0.000000142 -0.000000189 -0.000000642 12 6 0.000000023 -0.000000490 0.000000475 13 6 0.000000123 -0.000000032 -0.000000359 14 6 0.000000224 0.000000364 -0.000001076 15 6 0.000000197 -0.000000319 -0.000000763 16 6 -0.000000016 -0.000000550 -0.000000426 17 6 -0.000000037 0.000000479 0.000000244 18 6 0.000000147 -0.000000333 -0.000000488 19 6 0.000000020 -0.000000574 -0.000000206 20 6 -0.000000094 0.000000487 0.000000140 21 6 -0.000000121 -0.000001015 0.000001257 22 6 0.000000253 -0.000000784 -0.000000668 23 6 0.000000107 -0.000000012 -0.000000067 24 6 0.000000113 0.000000111 -0.000000384 25 6 -0.000000463 0.000000130 0.000001812 26 6 0.000000131 -0.000000094 -0.000000518 27 6 -0.000000089 0.000000730 -0.000000244 28 6 -0.000000039 0.000000207 -0.000000294 29 6 -0.000000129 0.000001065 -0.000000088 30 6 -0.000000036 0.000000855 -0.000000173 31 6 -0.000000006 0.000001263 -0.000000100 32 1 0.000000364 -0.000000600 -0.000000834 33 1 -0.000000038 -0.000000523 0.000000542 34 1 0.000000112 -0.000000982 0.000000280 35 1 0.000000096 0.000000761 -0.000000935 36 1 0.000000175 0.000000459 -0.000001089 37 1 0.000000277 0.000000224 -0.000001543 38 1 -0.000000251 0.000000495 0.000000654 39 1 -0.000000071 0.000000935 0.000000203 40 1 0.000000171 -0.000000988 -0.000000294 41 1 -0.000000138 0.000000928 0.000000173 42 1 -0.000000109 -0.000001344 0.000001316 43 1 0.000000282 -0.000001148 -0.000000797 44 1 -0.000000478 0.000000291 0.000002250 45 1 0.000000188 -0.000000561 -0.000000645 46 1 -0.000000072 0.000000893 -0.000000156 47 1 0.000000092 0.000000069 -0.000000427 48 1 -0.000000187 0.000001553 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000712 RMS 0.000000101 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.55D-11 DEPred=-1.32D-11 R= 1.18D+00 Trust test= 1.18D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.17926862D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.481399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573594 2 9 0 -3.572336 -1.095913 1.759669 3 9 0 -7.055161 -1.116400 -1.391840 4 8 0 -0.881665 0.251762 -1.296561 5 7 0 -2.100860 2.061813 0.695103 6 7 0 1.546229 -1.029834 0.246297 7 7 0 -1.783317 2.763934 -0.428283 8 7 0 -3.431116 3.812779 0.715485 9 7 0 8.647337 1.037881 -1.643448 10 6 0 -1.568007 -0.225723 -0.156626 11 6 0 -0.895569 -1.586827 0.253543 12 6 0 -1.421190 0.808179 0.996144 13 6 0 -3.056807 -0.467988 -0.479436 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415539 0.869727 16 6 0 -3.985495 -0.887743 0.477579 17 6 0 -3.549150 -0.280408 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327565 -1.112581 0.206099 20 6 0 -4.888645 -0.493076 -2.102013 21 6 0 -3.084924 2.704285 1.356082 22 6 0 2.416300 -1.385633 2.367686 23 6 0 -5.756779 -0.905721 -1.099525 24 6 0 3.951661 -0.572754 0.506307 25 6 0 -2.611845 3.799156 -0.368141 26 6 0 5.139246 -0.613988 1.258923 27 6 0 4.010810 -0.107307 -0.819319 28 6 0 6.345895 -0.201138 0.711876 29 6 0 5.213348 0.307415 -1.376615 30 6 0 6.392702 0.264633 -0.614119 31 6 0 7.636222 0.691127 -1.182601 32 1 0 -1.540982 -2.026104 1.019279 33 1 0 -0.359505 1.019329 1.139406 34 1 0 -1.841210 0.425653 1.925557 35 1 0 -0.158880 -2.148440 -1.712442 36 1 0 -1.805016 -2.721181 -1.371820 37 1 0 -0.415315 -3.518362 -0.614482 38 1 0 -1.052802 1.212435 -1.364466 39 1 0 -2.850136 0.033519 -2.542587 40 1 0 -6.007883 -1.435808 0.984250 41 1 0 -5.258273 -0.344622 -3.109984 42 1 0 -3.504666 2.338147 2.282332 43 1 0 3.104594 -1.445432 3.197562 44 1 0 -2.617155 4.566075 -1.130042 45 1 0 5.127240 -0.977066 2.280991 46 1 0 3.098144 -0.075206 -1.402116 47 1 0 7.255156 -0.238573 1.301756 48 1 0 5.246840 0.665954 -2.399679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457593 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674963 4.289112 6.324002 0.000000 5 N 5.155360 3.642770 6.245115 2.954563 0.000000 6 N 2.575860 5.338012 8.756420 3.149217 4.802183 7 N 6.021776 4.783947 6.616477 2.806758 1.362279 8 N 7.242202 5.020510 6.470805 4.819633 2.199063 9 N 9.388164 12.862920 15.851583 9.567664 11.047217 10 C 3.913738 2.906330 5.694552 1.413687 2.498438 11 C 2.854354 3.110386 6.392900 2.404875 3.867851 12 C 3.743291 2.972536 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948435 14 C 3.922588 4.126612 6.419979 2.829397 5.063888 15 C 1.768499 4.155900 7.867708 3.051563 4.330732 16 C 5.261375 1.363008 3.601369 3.752306 3.506999 17 C 6.304471 3.629593 3.624828 2.762163 3.700684 18 C 2.554217 6.269540 10.021439 4.438878 5.672143 19 C 6.561755 2.344075 2.353298 4.887274 4.552749 20 C 7.443160 4.124157 2.363614 4.154447 4.703516 21 C 6.040748 3.852527 6.157231 4.231517 1.348350 22 C 1.725421 6.026391 10.193875 5.194645 5.923440 23 C 7.528241 3.603186 1.347453 5.014511 5.039116 24 C 4.000363 7.645597 11.182516 5.224099 6.603757 25 C 7.163260 5.423267 6.704752 4.054564 2.099989 26 C 4.729097 8.739260 12.489297 6.597833 7.739311 27 C 4.998042 8.070480 11.126624 4.928794 6.659660 28 C 6.106560 10.013482 13.596016 7.515089 8.744650 29 C 6.318789 9.433656 12.350862 6.095793 7.801767 30 C 6.798241 10.333825 13.540942 7.306320 8.779778 31 C 8.226543 11.725282 14.803637 8.529972 10.010760 32 H 2.780858 2.353685 6.086643 3.314587 4.138793 33 H 3.351901 3.896313 7.469963 2.606865 2.077617 34 H 3.478422 2.310732 6.369328 3.366453 2.063602 35 H 4.396068 4.981471 6.980443 2.540934 5.224345 36 H 4.792158 3.946029 5.489968 3.113941 5.218881 37 H 3.806422 4.633750 7.103610 3.859605 5.974481 38 H 5.276016 4.629983 6.438364 0.978157 2.462051 39 H 6.520609 4.506284 4.508743 2.339891 3.893331 40 H 6.955282 2.578506 2.616222 5.859019 5.251837 41 H 8.399982 5.207719 2.603164 4.774817 5.498988 42 H 5.943790 3.474266 6.167612 4.903224 2.136897 43 H 2.457794 6.838940 11.153094 6.242425 6.757205 44 H 8.098456 6.428135 7.214912 4.653273 3.141504 45 H 4.459626 8.715993 12.724779 7.100412 7.999704 46 H 4.926664 7.452116 10.206556 3.994613 5.999568 47 H 6.805867 10.871031 14.588050 8.555673 9.653747 48 H 7.141063 9.908695 12.471237 6.240753 8.094121 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642107 12.615611 0.000000 10 C 3.241513 3.009686 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983154 10.077436 1.572582 12 C 3.570173 2.446447 3.625768 10.411313 1.555438 13 C 4.693645 3.474150 4.460147 11.857890 1.542539 14 C 3.050990 5.430213 7.080515 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359463 4.739076 12.953580 2.585485 17 C 5.533393 3.768998 4.793831 12.268253 2.560016 18 C 1.384441 6.012508 7.770594 6.883894 4.468699 19 C 6.874410 5.290700 5.302373 14.259846 3.879737 20 C 6.870973 4.801307 5.348184 13.630001 3.857803 21 C 6.051682 2.209456 1.326262 12.223749 3.629638 22 C 2.320325 6.532467 7.996594 7.796694 4.857184 23 C 7.427016 5.450260 5.564819 14.544827 4.347098 24 C 2.462242 6.700517 8.589648 5.409710 5.570157 25 C 6.402051 1.327313 1.358541 11.662771 4.163411 26 C 3.756077 7.885360 9.661402 4.843463 6.865987 27 C 2.839147 6.478337 8.550144 4.846444 5.619287 28 C 4.892883 8.727870 10.568892 3.518430 7.961454 29 C 4.227274 7.475770 9.559875 3.520947 6.910816 30 C 5.089623 8.551510 10.529225 2.596307 7.988907 31 C 6.487794 9.674360 11.654759 1.164033 9.306507 32 H 3.334805 5.009852 6.144709 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426974 2.165717 34 H 4.051308 3.318353 3.932518 11.096046 2.198730 35 H 2.827602 5.330973 7.220698 9.365195 2.846584 36 H 4.087762 5.565718 7.049374 11.111076 2.785710 37 H 3.283499 6.432212 8.038003 10.195576 3.518495 38 H 3.791740 1.953777 4.091987 9.705721 1.947463 39 H 5.313814 3.614354 5.023482 11.576229 2.721006 40 H 7.600921 6.122095 5.853173 15.093026 4.741140 41 H 7.618096 5.378658 5.937735 14.050909 4.728057 42 H 6.403146 3.239100 2.152896 12.836418 4.033930 43 H 3.363211 7.399810 8.747856 7.766867 5.879751 44 H 7.109309 2.106054 2.153127 11.815266 5.000958 45 H 4.119030 8.312103 9.931711 5.643786 7.164693 46 H 2.457035 5.730421 7.888719 5.664870 4.831860 47 H 5.859346 9.679983 11.443495 3.498818 8.942888 48 H 4.855040 7.596778 9.742365 3.503369 7.229697 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853124 4.508260 17 C 3.587690 3.661123 1.400493 3.653432 4.948146 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457550 4.424167 2.458007 4.874759 5.847804 20 C 4.763360 4.828570 2.447246 4.711099 6.200493 21 C 4.941914 2.548094 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091764 5.111420 2.804633 5.212388 6.554954 24 C 4.958616 5.569062 7.078227 5.360966 3.596194 25 C 5.686906 3.496409 4.291724 6.627778 6.184759 26 C 6.194852 6.717956 8.379648 6.637380 4.749030 27 C 5.235701 5.800056 7.084972 5.411798 4.131517 28 C 7.387084 7.837547 9.481627 7.716451 5.997691 29 C 6.600335 7.063840 8.354738 6.686942 5.520033 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946677 9.316509 10.778630 9.055798 7.742063 32 H 1.093560 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587850 34 H 2.782076 1.089290 2.839061 4.260865 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798052 3.772359 39 H 3.776797 3.894175 2.133264 3.661263 4.979683 40 H 5.166479 5.106210 3.433352 5.650711 6.483484 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514320 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094936 7.347585 7.024064 45 H 6.384088 6.907957 8.652038 6.940984 4.881740 46 H 4.579950 5.191955 6.236108 4.654895 3.720346 47 H 8.327716 8.744602 10.467180 8.689965 6.895536 48 H 7.060014 7.484281 8.597890 7.016969 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867352 0.000000 19 C 1.387590 2.790724 8.033406 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805977 4.352056 6.840908 4.573879 5.043308 22 C 6.693532 7.347579 1.374771 8.044530 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846103 1.474391 9.299763 9.217413 25 C 4.956730 4.416605 7.272367 5.641812 5.158817 26 C 9.162223 9.209594 2.517896 10.531438 10.576820 27 C 8.138300 7.622349 2.489576 9.448138 8.999691 28 C 10.356831 10.203575 3.790191 11.719907 11.585254 29 C 9.459658 8.791316 3.771811 10.753242 10.159589 30 C 10.498892 10.024464 4.287609 11.829376 11.404243 31 C 11.845393 11.243211 5.719867 13.162129 12.614276 32 H 2.750445 3.860003 4.323019 3.979196 4.826954 33 H 4.150029 4.513186 3.632494 5.486139 5.771246 34 H 2.901656 4.138219 4.797318 4.180595 5.133444 35 H 4.585687 3.871388 4.122720 5.609733 5.026198 36 H 3.396507 3.027142 5.370723 4.181600 3.873810 37 H 4.567159 4.653690 4.315414 5.530944 5.601410 38 H 4.050254 2.937780 4.959913 5.113313 4.262210 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677660 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727559 4.830876 7.113643 4.420546 5.399417 43 H 7.614374 8.389060 2.218597 8.953265 9.637653 44 H 5.848156 4.977512 7.979131 6.432630 5.630223 45 H 9.289898 9.603788 2.749820 10.659573 10.943625 46 H 7.373697 6.661020 2.676362 8.640317 8.028279 47 H 11.289505 11.234492 4.665269 12.660538 12.614370 48 H 9.794314 8.868636 4.638838 11.035004 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808626 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706260 7.934600 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066564 27 C 7.936427 3.785972 9.804172 1.406209 7.702180 28 C 9.889229 4.425659 12.257746 2.431607 9.869645 29 C 9.059467 4.970883 11.040478 2.431449 8.628031 30 C 9.982935 5.237014 12.215369 2.813406 9.676529 31 C 11.200031 6.645680 13.488117 4.245679 10.739928 32 H 4.987361 4.229478 4.849487 5.704778 6.083200 33 H 3.211531 3.872674 6.152170 4.639149 3.882418 34 H 2.657685 4.647862 5.123998 6.047185 4.151560 35 H 6.444107 4.884759 5.766843 4.929725 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646288 37 H 7.052041 4.632483 5.965937 5.385467 7.644050 38 H 3.708978 5.719579 5.165672 5.633059 3.180315 39 H 4.731568 7.338945 3.378339 7.478487 4.354885 40 H 5.081567 8.537170 2.164755 10.008288 6.384895 41 H 5.827952 9.486181 2.145993 9.897095 5.629581 42 H 1.080824 6.995116 5.199197 8.199051 3.155421 43 H 7.676023 1.079824 9.863071 2.953294 8.538010 44 H 3.141001 8.543570 6.308623 8.499091 1.081058 45 H 9.046958 2.742926 11.397142 2.166785 9.472256 46 H 7.318713 4.048893 8.898931 2.148982 6.977375 47 H 10.750843 5.085910 13.248460 3.414307 10.791178 48 H 9.363698 5.911746 11.191077 3.414182 8.700749 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737445 4.919916 6.828962 6.155800 7.016888 34 H 7.088866 6.485718 8.300276 7.790064 8.618189 35 H 6.265277 4.727601 7.209814 5.916488 7.067706 36 H 7.719057 6.400111 8.782355 7.643941 8.757384 37 H 6.542032 5.591765 7.647036 6.848303 7.788462 38 H 6.968462 5.261091 7.813457 6.331180 7.543002 39 H 8.871357 7.075455 9.757745 8.151949 9.444705 40 H 11.180757 10.266061 12.418311 11.598644 12.618272 41 H 11.281326 9.550883 12.218180 10.634123 11.930874 42 H 9.191283 8.490163 10.293098 9.670343 10.518877 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628186 8.115847 10.317715 8.917048 9.997304 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977617 2.631081 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558133 1.775899 37 H 9.103285 2.482567 4.865170 4.903084 1.774250 38 H 8.706548 4.050764 2.605250 3.473451 3.495091 39 H 10.594608 4.317733 4.553256 4.597392 3.562715 40 H 13.977865 4.505872 6.160840 4.659642 6.480033 41 H 13.078822 5.804864 6.626885 6.134029 5.586652 42 H 11.782946 4.949549 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723456 5.438744 5.937393 44 H 10.961283 7.016733 4.777739 5.204024 7.174051 45 H 4.590678 6.867138 5.949218 7.117110 6.727756 46 H 4.607560 5.584858 4.428621 5.976745 3.873346 47 H 2.679847 8.980373 7.719569 9.141892 8.228057 48 H 2.681615 8.062939 6.639361 8.306977 6.133100 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718241 2.451167 0.000000 40 H 4.986717 6.178171 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812197 2.502809 4.302947 42 H 6.468264 7.227332 4.536298 5.386981 4.711035 43 H 6.827229 5.587350 6.720142 8.402108 9.377424 44 H 7.336356 8.394762 3.707972 4.753275 7.210401 45 H 8.027524 6.749953 7.501747 9.376925 11.219758 46 H 5.571631 4.981975 4.346239 6.057601 9.511347 47 H 9.767193 8.559504 8.845131 10.815264 13.320751 48 H 7.890364 7.263293 6.407480 8.122895 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916978 4.170808 9.359743 0.000000 45 H 11.718425 9.246645 2.269486 10.116186 0.000000 46 H 8.533411 7.937035 4.799438 7.367507 4.300682 47 H 13.268783 11.107421 4.719932 11.245479 2.456074 48 H 10.577486 10.065104 6.354233 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059534491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000235 -0.000001010 -0.000000763 2 9 0.000000389 -0.000001034 -0.000000587 3 9 -0.000000022 -0.000000021 -0.000000116 4 8 0.000000136 0.000000765 0.000000154 5 7 -0.000000310 -0.000000392 0.000000858 6 7 0.000000231 0.000000050 -0.000000582 7 7 -0.000000064 -0.000000047 0.000001207 8 7 -0.000000429 -0.000000743 0.000002073 9 7 -0.000000132 0.000001532 0.000000046 10 6 -0.000000028 -0.000000034 -0.000000147 11 6 0.000000154 -0.000000210 -0.000000616 12 6 -0.000000087 -0.000000681 0.000000482 13 6 -0.000000112 -0.000000087 0.000000358 14 6 0.000000115 0.000000339 -0.000001065 15 6 0.000000130 -0.000000384 -0.000000469 16 6 0.000000213 -0.000000599 0.000000122 17 6 -0.000000116 0.000000486 -0.000000055 18 6 0.000000117 -0.000000158 -0.000000603 19 6 0.000000185 -0.000000570 -0.000000173 20 6 -0.000000050 0.000000533 0.000000001 21 6 -0.000000247 -0.000000754 0.000001600 22 6 0.000000221 -0.000000938 -0.000000743 23 6 -0.000000072 -0.000000027 -0.000000077 24 6 0.000000027 0.000000133 -0.000000449 25 6 -0.000000267 -0.000000287 0.000001989 26 6 0.000000095 -0.000000132 -0.000000474 27 6 0.000000007 0.000000720 -0.000000178 28 6 0.000000133 0.000000279 -0.000000452 29 6 -0.000000079 0.000001107 -0.000000085 30 6 -0.000000089 0.000000836 -0.000000155 31 6 -0.000000257 0.000001163 0.000000030 32 1 0.000000077 -0.000000605 -0.000000749 33 1 -0.000000044 -0.000000577 0.000000500 34 1 -0.000000013 -0.000001095 0.000000385 35 1 0.000000096 0.000000750 -0.000000902 36 1 0.000000154 0.000000452 -0.000001100 37 1 0.000000272 0.000000253 -0.000001507 38 1 -0.000000113 0.000000551 0.000000629 39 1 -0.000000217 0.000000844 0.000000206 40 1 0.000000170 -0.000000980 -0.000000304 41 1 -0.000000134 0.000000937 0.000000139 42 1 -0.000000090 -0.000001349 0.000001238 43 1 0.000000286 -0.000001195 -0.000000741 44 1 -0.000000469 0.000000254 0.000002228 45 1 0.000000203 -0.000000590 -0.000000680 46 1 -0.000000077 0.000000922 -0.000000144 47 1 0.000000066 0.000000045 -0.000000445 48 1 -0.000000194 0.000001547 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000768 RMS 0.000000109 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.46D-11 DEPred=-1.48D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.36673724D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002547 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 -0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.644770D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798308 2.573598 2 9 0 -3.572319 -1.095905 1.759669 3 9 0 -7.055160 -1.116419 -1.391823 4 8 0 -0.881662 0.251771 -1.296567 5 7 0 -2.100869 2.061817 0.695094 6 7 0 1.546231 -1.029829 0.246298 7 7 0 -1.783332 2.763936 -0.428295 8 7 0 -3.431136 3.812774 0.715471 9 7 0 8.647347 1.037866 -1.643440 10 6 0 -1.568005 -0.225716 -0.156632 11 6 0 -0.895567 -1.586817 0.253542 12 6 0 -1.421192 0.808188 0.996136 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814543 -2.554457 -0.941467 15 6 0 0.474558 -1.415527 0.869729 16 6 0 -3.985486 -0.887741 0.477581 17 6 0 -3.549154 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327557 -1.112586 0.206108 20 6 0 -4.888650 -0.493088 -2.102008 21 6 0 -3.084936 2.704286 1.356073 22 6 0 2.416298 -1.385619 2.367690 23 6 0 -5.756777 -0.905733 -1.099515 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611866 3.799152 -0.368155 26 6 0 5.139257 -0.614036 1.258912 27 6 0 4.010809 -0.107267 -0.819303 28 6 0 6.345908 -0.201189 0.711866 29 6 0 5.213348 0.307452 -1.376598 30 6 0 6.392709 0.264625 -0.614114 31 6 0 7.636231 0.691115 -1.182594 32 1 0 -1.540983 -2.026091 1.019278 33 1 0 -0.359509 1.019342 1.139398 34 1 0 -1.841210 0.425661 1.925550 35 1 0 -0.158875 -2.148439 -1.712439 36 1 0 -1.805012 -2.721177 -1.371818 37 1 0 -0.415313 -3.518357 -0.614474 38 1 0 -1.052802 1.212442 -1.364474 39 1 0 -2.850145 0.033513 -2.542594 40 1 0 -6.007870 -1.435814 0.984263 41 1 0 -5.258282 -0.344641 -3.109978 42 1 0 -3.504674 2.338147 2.282324 43 1 0 3.104591 -1.445412 3.197568 44 1 0 -2.617183 4.566068 -1.130060 45 1 0 5.127255 -0.977152 2.280966 46 1 0 3.098137 -0.075132 -1.402090 47 1 0 7.255174 -0.238661 1.301734 48 1 0 5.246837 0.666023 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457571 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674962 4.289108 6.324009 0.000000 5 N 5.155354 3.642759 6.245110 2.954563 0.000000 6 N 2.575860 5.337998 8.756419 3.149221 4.802190 7 N 6.021773 4.783935 6.616473 2.806756 1.362279 8 N 7.242195 5.020500 6.470795 4.819633 2.199063 9 N 9.388163 12.862907 15.851593 9.567669 11.047234 10 C 3.913736 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110372 6.392894 2.404877 3.867848 12 C 3.743285 2.972524 6.414675 2.420161 1.457454 13 C 5.060676 2.381941 4.152078 2.432487 2.948430 14 C 3.922589 4.126602 6.419975 2.829402 5.063887 15 C 1.768499 4.155883 7.867702 3.051565 4.330732 16 C 5.261361 1.363008 3.601370 3.752307 3.506991 17 C 6.304469 3.629592 3.624829 2.762172 3.700683 18 C 2.554217 6.269524 10.021435 4.438881 5.672152 19 C 6.561739 2.344076 2.353298 4.887277 4.552741 20 C 7.443155 4.124157 2.363614 4.154455 4.703514 21 C 6.040739 3.852517 6.157223 4.231518 1.348350 22 C 1.725421 6.026372 10.193867 5.194647 5.923444 23 C 7.528229 3.603187 1.347453 5.014518 5.039111 24 C 4.000363 7.645583 11.182516 5.224103 6.603770 25 C 7.163256 5.423255 6.704744 4.054562 2.099988 26 C 4.729097 8.739251 12.489299 6.597845 7.739348 27 C 4.998041 8.070461 11.126627 4.928789 6.659649 28 C 6.106560 10.013473 13.596020 7.515101 8.744685 29 C 6.318789 9.433638 12.350867 6.095790 7.801761 30 C 6.798241 10.333812 13.540948 7.306325 8.779794 31 C 8.226542 11.725270 14.803645 8.529977 10.010776 32 H 2.780859 2.353668 6.086630 3.314588 4.138787 33 H 3.351899 3.896301 7.469960 2.606863 2.077618 34 H 3.478412 2.310718 6.369321 3.366453 2.063602 35 H 4.396069 4.981462 6.980444 2.540940 5.224348 36 H 4.792160 3.946023 5.489964 3.113945 5.218878 37 H 3.806425 4.633736 7.103601 3.859610 5.974479 38 H 5.276015 4.629979 6.438372 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339903 3.893334 40 H 6.955262 2.578508 2.616222 5.859022 5.251828 41 H 8.399978 5.207719 2.603165 4.774827 5.498988 42 H 5.943779 3.474257 6.167604 4.903225 2.136897 43 H 2.457794 6.838920 11.153084 6.242426 6.757207 44 H 8.098453 6.428123 7.214903 4.653270 3.141503 45 H 4.459626 8.715988 12.724779 7.100428 7.999756 46 H 4.926663 7.452093 10.206558 3.994597 5.999533 47 H 6.805867 10.871025 14.588056 8.555688 9.653795 48 H 7.141062 9.908675 12.471244 6.240745 8.094100 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642131 12.615639 0.000000 10 C 3.241515 3.009681 4.532242 10.400032 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570178 2.446446 3.625767 10.411321 1.555437 13 C 4.693646 3.474142 4.460139 11.857895 1.542538 14 C 3.050988 5.430212 7.080511 10.145192 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538373 4.359454 4.739065 12.953578 2.585482 17 C 5.533399 3.768995 4.793826 12.268266 2.560018 18 C 1.384441 6.012521 7.770605 6.883894 4.468702 19 C 6.874404 5.290692 5.302361 14.259847 3.879735 20 C 6.870977 4.801304 5.348176 13.630016 3.857805 21 C 6.051688 2.209457 1.326262 12.223768 3.629636 22 C 2.320325 6.532475 7.996599 7.796693 4.857185 23 C 7.427015 5.450255 5.564808 14.544836 4.347098 24 C 2.462242 6.700536 8.589666 5.409709 5.570161 25 C 6.402061 1.327313 1.358541 11.662802 4.163406 26 C 3.756076 7.885404 9.661450 4.843462 6.865998 27 C 2.839149 6.478330 8.550135 4.846444 5.619282 28 C 4.892882 8.727913 10.568940 3.518430 7.961464 29 C 4.227275 7.475769 9.559871 3.520946 6.910813 30 C 5.089623 8.551533 10.529249 2.596307 7.988911 31 C 6.487794 9.674384 11.654785 1.164033 9.306511 32 H 3.334805 5.009846 6.144699 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426982 2.165716 34 H 4.051309 3.318353 3.932517 11.096050 2.198730 35 H 2.827601 5.330977 7.220700 9.365194 2.846586 36 H 4.087760 5.565714 7.049367 11.111075 2.785710 37 H 3.283497 6.432211 8.037998 10.195575 3.518495 38 H 3.791747 1.953775 4.091989 9.705730 1.947464 39 H 5.313825 3.614355 5.023480 11.576249 2.721010 40 H 7.600912 6.122086 5.853160 15.093022 4.741137 41 H 7.618102 5.378657 5.937729 14.050929 4.728059 42 H 6.403149 3.239101 2.152896 12.836432 4.033929 43 H 3.363212 7.399816 8.747860 7.766865 5.879751 44 H 7.109321 2.106054 2.153127 11.815304 5.000952 45 H 4.119027 8.312162 9.931778 5.643786 7.164709 46 H 2.457039 5.730386 7.888681 5.664870 4.831845 47 H 5.859345 9.680040 11.443560 3.498817 8.942902 48 H 4.855042 7.596759 9.742342 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497874 0.000000 16 C 3.175925 3.117800 1.398045 3.853118 4.508251 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457542 4.424161 2.458007 4.874753 5.847794 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091759 5.111416 2.804633 5.212384 6.554948 24 C 4.958616 5.569069 7.078229 5.360964 3.596194 25 C 5.686902 3.496407 4.291715 6.627776 6.184760 26 C 6.194850 6.717981 8.379656 6.637366 4.749028 27 C 5.235703 5.800045 7.084970 5.411810 4.131519 28 C 7.387082 7.837570 9.481635 7.716439 5.997690 29 C 6.600337 7.063832 8.354737 6.686952 5.520034 30 C 7.569652 7.996588 9.478828 7.745893 6.328445 31 C 8.946677 9.316517 10.778634 9.055797 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782071 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423141 2.761006 3.798057 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979690 40 H 5.166469 5.106202 3.433351 5.650703 6.483471 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514320 7.241446 5.806996 3.512379 44 H 6.537301 4.480264 5.094926 7.347582 7.024066 45 H 6.384083 6.907994 8.652048 6.940960 4.881737 46 H 4.579954 5.191925 6.236099 4.654921 3.720348 47 H 8.327713 8.744634 10.467191 8.689948 6.895535 48 H 7.060017 7.484263 8.597887 7.016988 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867357 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805968 4.352054 6.840916 4.573869 5.043304 22 C 6.693522 7.347581 1.374771 8.044518 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846112 1.474391 9.299758 9.217420 25 C 4.956719 4.416598 7.272381 5.641801 5.158810 26 C 9.162223 9.209606 2.517896 10.531436 10.576829 27 C 8.138291 7.622355 2.489575 9.448133 8.999697 28 C 10.356831 10.203588 3.790191 11.719907 11.585265 29 C 9.459652 8.791324 3.771811 10.753239 10.159598 30 C 10.498889 10.024476 4.287608 11.829375 11.404254 31 C 11.845390 11.243223 5.719866 13.162128 12.614289 32 H 2.750432 3.859998 4.323019 3.979181 4.826946 33 H 4.150022 4.513187 3.632502 5.486133 5.771246 34 H 2.901648 4.138218 4.797319 4.180586 5.133441 35 H 4.585684 3.871393 4.122718 5.609732 5.026203 36 H 3.396503 3.027140 5.370722 4.181596 3.873807 37 H 4.567150 4.653689 4.315411 5.530934 5.601406 38 H 4.050256 2.937789 4.959919 5.113317 4.262220 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113647 4.420535 5.399413 43 H 7.614363 8.389061 2.218597 8.953252 9.637651 44 H 5.848145 4.977504 7.979147 6.432619 5.630214 45 H 9.289900 9.603801 2.749820 10.659572 10.943634 46 H 7.373684 6.661022 2.676362 8.640309 8.028284 47 H 11.289507 11.234507 4.665268 12.660540 12.614383 48 H 9.794306 8.868643 4.638838 11.035000 10.205891 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118680 8.891061 0.000000 24 C 7.808639 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706251 7.934621 0.000000 26 C 8.868937 3.039611 11.152167 1.406588 9.066614 27 C 7.936415 3.785970 9.804173 1.406209 7.702173 28 C 9.889267 4.425659 12.257751 2.431607 9.869696 29 C 9.059460 4.970882 11.040482 2.431449 8.628030 30 C 9.982952 5.237013 12.215374 2.813405 9.676557 31 C 11.200049 6.645678 13.488124 4.245679 10.739958 32 H 4.987352 4.229478 4.849475 5.704779 6.083191 33 H 3.211531 3.872679 6.152167 4.639159 3.882418 34 H 2.657685 4.647860 5.123992 6.047188 4.151559 35 H 6.444109 4.884758 5.766845 4.929722 6.572527 36 H 6.206065 5.795437 4.357343 6.425138 6.646281 37 H 7.052036 4.632482 5.965929 5.385463 7.644047 38 H 3.708981 5.719583 5.165680 5.633068 3.180314 39 H 4.731570 7.338954 3.378339 7.478502 4.354882 40 H 5.081556 8.537154 2.164755 10.008279 6.384884 41 H 5.827950 9.486183 2.145993 9.897106 5.629576 42 H 1.080824 6.995115 5.199189 8.199059 3.155421 43 H 7.676023 1.079824 9.863063 2.953293 8.538016 44 H 3.141000 8.543580 6.308613 8.499116 1.081058 45 H 9.047015 2.742928 11.397145 2.166785 9.472324 46 H 7.318676 4.048891 8.898930 2.148982 6.977337 47 H 10.750896 5.085911 13.248466 3.414307 10.791245 48 H 9.363674 5.911744 11.191081 3.414182 8.700729 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919902 6.828989 6.155790 7.016897 34 H 7.088885 6.485704 8.300294 7.790054 8.618193 35 H 6.265263 4.727615 7.209801 5.916500 7.067705 36 H 7.719044 6.400123 8.782344 7.643951 8.757383 37 H 6.542010 5.591783 7.647018 6.848318 7.788460 38 H 6.968484 5.261084 7.813479 6.331176 7.543012 39 H 8.871376 7.075467 9.757765 8.151963 9.444723 40 H 11.180751 10.266052 12.418306 11.598637 12.618267 41 H 11.281338 9.550895 12.218195 10.634137 11.930890 42 H 9.191316 8.490149 10.293130 9.670333 10.518890 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628240 8.115843 10.317772 8.917051 9.997337 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977621 2.631074 1.779307 0.000000 35 H 8.313091 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558129 1.775899 37 H 9.103283 2.482566 4.865171 4.903079 1.774249 38 H 8.706558 4.050764 2.605248 3.473453 3.495098 39 H 10.594627 4.317732 4.553262 4.597395 3.562724 40 H 13.977861 4.505856 6.160832 4.659631 6.480030 41 H 13.078840 5.804856 6.626887 6.134028 5.586659 42 H 11.782959 4.949539 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438740 5.937392 44 H 10.961318 7.016724 4.777739 5.204023 7.174054 45 H 4.590679 6.867133 5.949264 7.117142 6.727731 46 H 4.607560 5.584863 4.428583 5.976716 3.873377 47 H 2.679847 8.980371 7.719606 9.141919 8.228038 48 H 2.681615 8.062942 6.639338 8.306957 6.133121 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170385 4.718244 2.451180 0.000000 40 H 4.986712 6.178158 6.089542 4.956700 0.000000 41 H 4.538084 6.305107 4.812209 2.502809 4.302947 42 H 6.468259 7.227325 4.536301 5.386983 4.711022 43 H 6.827229 5.587350 6.720144 8.402116 9.377406 44 H 7.336349 8.394759 3.707970 4.753270 7.210389 45 H 8.027501 6.749915 7.501777 9.376944 11.219751 46 H 5.571655 4.982014 4.346212 6.057608 9.511336 47 H 9.767176 8.559476 8.845159 10.815286 13.320747 48 H 7.890382 7.263321 6.407465 8.122907 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670422 0.000000 44 H 5.916971 4.170808 9.359751 0.000000 45 H 11.718436 9.246697 2.269493 10.116259 0.000000 46 H 8.533420 7.936998 4.799434 7.367470 4.300682 47 H 13.268799 11.107467 4.719934 11.245554 2.456075 48 H 10.577501 10.065079 6.354229 8.869329 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065664386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2318 1079. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3079 1967. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000001192 -0.000000856 2 9 -0.000000048 -0.000001205 0.000000064 3 9 0.000000065 0.000000013 -0.000000085 4 8 -0.000000348 0.000000223 0.000000254 5 7 0.000000013 -0.000000633 0.000001323 6 7 -0.000000040 -0.000000004 -0.000000417 7 7 -0.000000510 0.000000119 0.000001580 8 7 -0.000000185 -0.000000512 0.000001795 9 7 -0.000000236 0.000001493 0.000000092 10 6 0.000000037 -0.000000107 0.000000202 11 6 0.000000142 -0.000000189 -0.000000646 12 6 0.000000029 -0.000000470 0.000000478 13 6 0.000000140 -0.000000029 -0.000000406 14 6 0.000000233 0.000000364 -0.000001075 15 6 0.000000191 -0.000000324 -0.000000777 16 6 -0.000000027 -0.000000550 -0.000000442 17 6 -0.000000027 0.000000480 0.000000259 18 6 0.000000162 -0.000000347 -0.000000489 19 6 0.000000017 -0.000000575 -0.000000198 20 6 -0.000000092 0.000000487 0.000000140 21 6 -0.000000108 -0.000001040 0.000001232 22 6 0.000000251 -0.000000767 -0.000000672 23 6 0.000000105 -0.000000015 -0.000000068 24 6 0.000000109 0.000000110 -0.000000392 25 6 -0.000000476 0.000000169 0.000001784 26 6 0.000000127 -0.000000092 -0.000000523 27 6 -0.000000085 0.000000732 -0.000000243 28 6 -0.000000041 0.000000208 -0.000000297 29 6 -0.000000131 0.000001060 -0.000000078 30 6 -0.000000036 0.000000857 -0.000000179 31 6 -0.000000012 0.000001262 -0.000000096 32 1 0.000000383 -0.000000598 -0.000000843 33 1 -0.000000038 -0.000000521 0.000000545 34 1 0.000000124 -0.000000975 0.000000269 35 1 0.000000097 0.000000763 -0.000000939 36 1 0.000000176 0.000000459 -0.000001088 37 1 0.000000278 0.000000221 -0.000001546 38 1 -0.000000268 0.000000481 0.000000666 39 1 -0.000000059 0.000000943 0.000000200 40 1 0.000000170 -0.000000989 -0.000000294 41 1 -0.000000139 0.000000928 0.000000174 42 1 -0.000000110 -0.000001346 0.000001322 43 1 0.000000284 -0.000001143 -0.000000797 44 1 -0.000000479 0.000000296 0.000002252 45 1 0.000000188 -0.000000562 -0.000000638 46 1 -0.000000068 0.000000892 -0.000000154 47 1 0.000000093 0.000000070 -0.000000426 48 1 -0.000000186 0.000001553 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000826 RMS 0.000000117 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -4.09D-12 DEPred=-1.64D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.58952096D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.870475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798331 2.573594 2 9 0 -3.572338 -1.095914 1.759669 3 9 0 -7.055161 -1.116399 -1.391841 4 8 0 -0.881665 0.251762 -1.296560 5 7 0 -2.100859 2.061812 0.695104 6 7 0 1.546229 -1.029835 0.246297 7 7 0 -1.783316 2.763934 -0.428282 8 7 0 -3.431115 3.812779 0.715485 9 7 0 8.647337 1.037882 -1.643448 10 6 0 -1.568007 -0.225724 -0.156625 11 6 0 -0.895569 -1.586827 0.253543 12 6 0 -1.421190 0.808179 0.996144 13 6 0 -3.056808 -0.467988 -0.479436 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415540 0.869727 16 6 0 -3.985495 -0.887743 0.477579 17 6 0 -3.549150 -0.280408 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327566 -1.112580 0.206098 20 6 0 -4.888645 -0.493076 -2.102013 21 6 0 -3.084924 2.704285 1.356083 22 6 0 2.416300 -1.385633 2.367686 23 6 0 -5.756779 -0.905721 -1.099526 24 6 0 3.951661 -0.572754 0.506307 25 6 0 -2.611844 3.799156 -0.368140 26 6 0 5.139246 -0.613986 1.258924 27 6 0 4.010810 -0.107309 -0.819320 28 6 0 6.345895 -0.201135 0.711876 29 6 0 5.213347 0.307413 -1.376616 30 6 0 6.392701 0.264634 -0.614119 31 6 0 7.636221 0.691128 -1.182601 32 1 0 -1.540982 -2.026104 1.019279 33 1 0 -0.359505 1.019328 1.139407 34 1 0 -1.841210 0.425653 1.925558 35 1 0 -0.158881 -2.148440 -1.712442 36 1 0 -1.805016 -2.721181 -1.371820 37 1 0 -0.415314 -3.518362 -0.614483 38 1 0 -1.052803 1.212434 -1.364466 39 1 0 -2.850135 0.033519 -2.542587 40 1 0 -6.007884 -1.435808 0.984249 41 1 0 -5.258272 -0.344622 -3.109984 42 1 0 -3.504666 2.338147 2.282332 43 1 0 3.104594 -1.445432 3.197562 44 1 0 -2.617153 4.566076 -1.130041 45 1 0 5.127240 -0.977063 2.280992 46 1 0 3.098144 -0.075210 -1.402117 47 1 0 7.255155 -0.238569 1.301756 48 1 0 5.246840 0.665950 -2.399681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457595 0.000000 3 F 8.784501 4.697073 0.000000 4 O 4.674962 4.289113 6.324001 0.000000 5 N 5.155360 3.642771 6.245116 2.954563 0.000000 6 N 2.575860 5.338013 8.756420 3.149217 4.802183 7 N 6.021776 4.783948 6.616478 2.806758 1.362279 8 N 7.242202 5.020511 6.470806 4.819633 2.199063 9 N 9.388164 12.862921 15.851582 9.567664 11.047216 10 C 3.913738 2.906330 5.694552 1.413687 2.498438 11 C 2.854354 3.110387 6.392900 2.404875 3.867851 12 C 3.743291 2.972537 6.414679 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432483 2.948436 14 C 3.922588 4.126613 6.419979 2.829397 5.063888 15 C 1.768499 4.155901 7.867708 3.051563 4.330732 16 C 5.261376 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762163 3.700684 18 C 2.554217 6.269541 10.021439 4.438878 5.672143 19 C 6.561756 2.344075 2.353298 4.887274 4.552750 20 C 7.443161 4.124157 2.363614 4.154446 4.703516 21 C 6.040748 3.852527 6.157231 4.231517 1.348350 22 C 1.725421 6.026392 10.193876 5.194645 5.923440 23 C 7.528242 3.603186 1.347453 5.014511 5.039116 24 C 4.000363 7.645598 11.182516 5.224098 6.603756 25 C 7.163260 5.423268 6.704753 4.054564 2.099989 26 C 4.729097 8.739261 12.489297 6.597832 7.739309 27 C 4.998042 8.070481 11.126624 4.928794 6.659660 28 C 6.106560 10.013483 13.596015 7.515089 8.744648 29 C 6.318789 9.433657 12.350861 6.095793 7.801767 30 C 6.798241 10.333827 13.540942 7.306320 8.779777 31 C 8.226543 11.725284 14.803637 8.529972 10.010759 32 H 2.780858 2.353686 6.086644 3.314587 4.138794 33 H 3.351901 3.896314 7.469963 2.606865 2.077617 34 H 3.478423 2.310733 6.369329 3.366453 2.063602 35 H 4.396068 4.981472 6.980442 2.540933 5.224345 36 H 4.792158 3.946029 5.489969 3.113941 5.218882 37 H 3.806422 4.633752 7.103610 3.859605 5.974482 38 H 5.276015 4.629983 6.438363 0.978157 2.462050 39 H 6.520609 4.506285 4.508743 2.339890 3.893331 40 H 6.955284 2.578506 2.616222 5.859019 5.251838 41 H 8.399982 5.207719 2.603164 4.774816 5.498988 42 H 5.943791 3.474266 6.167613 4.903224 2.136897 43 H 2.457794 6.838941 11.153094 6.242425 6.757204 44 H 8.098456 6.428136 7.214913 4.653273 3.141504 45 H 4.459626 8.715994 12.724779 7.100411 7.999701 46 H 4.926664 7.452118 10.206556 3.994613 5.999570 47 H 6.805867 10.871032 14.588050 8.555672 9.653745 48 H 7.141063 9.908696 12.471237 6.240754 8.094122 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642105 12.615610 0.000000 10 C 3.241513 3.009686 4.532246 10.400029 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570173 2.446447 3.625768 10.411313 1.555438 13 C 4.693645 3.474150 4.460147 11.857890 1.542539 14 C 3.050990 5.430213 7.080515 10.145193 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538380 4.359464 4.739077 12.953580 2.585485 17 C 5.533393 3.768999 4.793832 12.268252 2.560016 18 C 1.384441 6.012507 7.770593 6.883894 4.468699 19 C 6.874410 5.290700 5.302374 14.259846 3.879738 20 C 6.870973 4.801308 5.348185 13.630000 3.857803 21 C 6.051681 2.209456 1.326262 12.223748 3.629638 22 C 2.320325 6.532466 7.996594 7.796694 4.857184 23 C 7.427016 5.450261 5.564820 14.544827 4.347098 24 C 2.462242 6.700516 8.589647 5.409710 5.570157 25 C 6.402051 1.327313 1.358541 11.662769 4.163411 26 C 3.756077 7.885358 9.661400 4.843463 6.865986 27 C 2.839147 6.478337 8.550144 4.846444 5.619288 28 C 4.892883 8.727867 10.568890 3.518430 7.961454 29 C 4.227273 7.475770 9.559875 3.520947 6.910817 30 C 5.089623 8.551509 10.529223 2.596307 7.988907 31 C 6.487794 9.674358 11.654757 1.164033 9.306507 32 H 3.334805 5.009853 6.144709 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426974 2.165717 34 H 4.051308 3.318354 3.932518 11.096046 2.198730 35 H 2.827602 5.330973 7.220698 9.365194 2.846584 36 H 4.087762 5.565719 7.049374 11.111076 2.785710 37 H 3.283499 6.432212 8.038004 10.195576 3.518495 38 H 3.791740 1.953777 4.091987 9.705720 1.947463 39 H 5.313813 3.614354 5.023482 11.576228 2.721006 40 H 7.600922 6.122096 5.853174 15.093026 4.741140 41 H 7.618095 5.378658 5.937735 14.050908 4.728057 42 H 6.403146 3.239100 2.152896 12.836417 4.033930 43 H 3.363211 7.399809 8.747856 7.766867 5.879750 44 H 7.109308 2.106054 2.153127 11.815264 5.000959 45 H 4.119030 8.312100 9.931708 5.643786 7.164693 46 H 2.457035 5.730423 7.888721 5.664870 4.831860 47 H 5.859346 9.679981 11.443492 3.498818 8.942888 48 H 4.855040 7.596779 9.742366 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897260 2.497873 0.000000 16 C 3.175934 3.117807 1.398046 3.853125 4.508261 17 C 3.587690 3.661122 1.400493 3.653432 4.948146 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457551 4.424168 2.458007 4.874760 5.847805 20 C 4.763360 4.828570 2.447246 4.711099 6.200493 21 C 4.941914 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091765 5.111420 2.804633 5.212388 6.554954 24 C 4.958616 5.569062 7.078227 5.360966 3.596194 25 C 5.686907 3.496409 4.291725 6.627779 6.184759 26 C 6.194852 6.717955 8.379648 6.637381 4.749030 27 C 5.235701 5.800057 7.084972 5.411797 4.131517 28 C 7.387084 7.837546 9.481627 7.716451 5.997691 29 C 6.600335 7.063841 8.354738 6.686941 5.520033 30 C 7.569652 7.996580 9.478824 7.745894 6.328445 31 C 8.946677 9.316509 10.778630 9.055798 7.742063 32 H 1.093560 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782076 1.089290 2.839061 4.260866 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798052 3.772359 39 H 3.776797 3.894175 2.133264 3.661262 4.979683 40 H 5.166479 5.106210 3.433352 5.650712 6.483485 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514320 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094937 7.347585 7.024064 45 H 6.384088 6.907956 8.652037 6.940985 4.881740 46 H 4.579950 5.191957 6.236108 4.654893 3.720346 47 H 8.327716 8.744601 10.467180 8.689966 6.895536 48 H 7.060013 7.484282 8.597890 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867352 0.000000 19 C 1.387590 2.790724 8.033406 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805978 4.352056 6.840908 4.573879 5.043308 22 C 6.693533 7.347579 1.374771 8.044531 8.610289 23 C 2.371714 2.392421 8.690969 1.389845 1.388854 24 C 7.943456 7.846103 1.474391 9.299763 9.217413 25 C 4.956731 4.416605 7.272366 5.641813 5.158817 26 C 9.162224 9.209593 2.517896 10.531438 10.576819 27 C 8.138300 7.622348 2.489576 9.448139 8.999690 28 C 10.356831 10.203574 3.790191 11.719907 11.585253 29 C 9.459659 8.791316 3.771811 10.753242 10.159588 30 C 10.498893 10.024464 4.287609 11.829376 11.404242 31 C 11.845393 11.243210 5.719867 13.162129 12.614275 32 H 2.750446 3.860004 4.323019 3.979197 4.826955 33 H 4.150029 4.513185 3.632493 5.486139 5.771246 34 H 2.901657 4.138219 4.797318 4.180596 5.133444 35 H 4.585687 3.871387 4.122720 5.609733 5.026198 36 H 3.396507 3.027142 5.370723 4.181600 3.873810 37 H 4.567160 4.653690 4.315414 5.530945 5.601410 38 H 4.050254 2.937779 4.959912 5.113312 4.262209 39 H 3.355468 1.083154 6.668371 3.873819 2.151029 40 H 2.155724 3.873639 8.677661 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727559 4.830876 7.113643 4.420546 5.399417 43 H 7.614374 8.389059 2.218597 8.953266 9.637653 44 H 5.848157 4.977513 7.979130 6.432631 5.630223 45 H 9.289899 9.603788 2.749821 10.659574 10.943625 46 H 7.373697 6.661020 2.676362 8.640317 8.028279 47 H 11.289505 11.234491 4.665269 12.660538 12.614369 48 H 9.794315 8.868636 4.638838 11.035004 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118688 8.891068 0.000000 24 C 7.808626 2.546142 9.845983 0.000000 25 C 2.096542 7.723277 5.706261 7.934599 0.000000 26 C 8.868896 3.039610 11.152163 1.406588 9.066562 27 C 7.936427 3.785972 9.804171 1.406209 7.702180 28 C 9.889227 4.425659 12.257746 2.431607 9.869643 29 C 9.059467 4.970883 11.040478 2.431449 8.628031 30 C 9.982934 5.237014 12.215368 2.813406 9.676528 31 C 11.200030 6.645680 13.488116 4.245679 10.739927 32 H 4.987362 4.229478 4.849488 5.704778 6.083201 33 H 3.211531 3.872673 6.152170 4.639149 3.882418 34 H 2.657685 4.647862 5.123999 6.047185 4.151560 35 H 6.444107 4.884759 5.766843 4.929725 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646288 37 H 7.052041 4.632484 5.965937 5.385467 7.644050 38 H 3.708978 5.719579 5.165672 5.633058 3.180315 39 H 4.731568 7.338944 3.378339 7.478486 4.354885 40 H 5.081568 8.537171 2.164755 10.008289 6.384896 41 H 5.827952 9.486181 2.145993 9.897095 5.629582 42 H 1.080824 6.995116 5.199197 8.199050 3.155421 43 H 7.676023 1.079824 9.863072 2.953294 8.538009 44 H 3.141001 8.543569 6.308624 8.499090 1.081058 45 H 9.046956 2.742926 11.397142 2.166785 9.472253 46 H 7.318715 4.048893 8.898931 2.148982 6.977376 47 H 10.750841 5.085910 13.248459 3.414307 10.791174 48 H 9.363699 5.911746 11.191076 3.414182 8.700750 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737444 4.919917 6.828961 6.155801 7.016888 34 H 7.088865 6.485718 8.300275 7.790065 8.618189 35 H 6.265278 4.727600 7.209814 5.916488 7.067706 36 H 7.719058 6.400111 8.782355 7.643941 8.757384 37 H 6.542033 5.591764 7.647037 6.848302 7.788462 38 H 6.968461 5.261091 7.813456 6.331181 7.543002 39 H 8.871356 7.075454 9.757744 8.151948 9.444704 40 H 11.180758 10.266061 12.418312 11.598644 12.618273 41 H 11.281325 9.550882 12.218179 10.634121 11.930873 42 H 9.191282 8.490164 10.293096 9.670344 10.518877 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628183 8.115847 10.317712 8.917048 9.997302 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977616 2.631082 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558133 1.775899 37 H 9.103285 2.482567 4.865170 4.903085 1.774250 38 H 8.706548 4.050764 2.605250 3.473451 3.495090 39 H 10.594607 4.317733 4.553255 4.597392 3.562715 40 H 13.977865 4.505873 6.160840 4.659643 6.480033 41 H 13.078821 5.804864 6.626885 6.134030 5.586652 42 H 11.782946 4.949550 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438744 5.937393 44 H 10.961280 7.016734 4.777739 5.204025 7.174051 45 H 4.590678 6.867138 5.949215 7.117108 6.727757 46 H 4.607560 5.584858 4.428623 5.976747 3.873344 47 H 2.679847 8.980373 7.719567 9.141891 8.228057 48 H 2.681615 8.062938 6.639362 8.306978 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832111 0.000000 39 H 3.170385 4.718241 2.451166 0.000000 40 H 4.986717 6.178172 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812196 2.502809 4.302947 42 H 6.468264 7.227332 4.536298 5.386981 4.711036 43 H 6.827229 5.587351 6.720141 8.402107 9.377426 44 H 7.336357 8.394762 3.707972 4.753276 7.210402 45 H 8.027525 6.749955 7.501745 9.376924 11.219758 46 H 5.571630 4.981973 4.346240 6.057600 9.511347 47 H 9.767194 8.559505 8.845130 10.815263 13.320751 48 H 7.890363 7.263291 6.407481 8.122894 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916978 4.170808 9.359742 0.000000 45 H 11.718424 9.246643 2.269486 10.116182 0.000000 46 H 8.533410 7.937037 4.799438 7.367508 4.300682 47 H 13.268782 11.107419 4.719932 11.245475 2.456074 48 H 10.577484 10.065105 6.354233 8.869349 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693681 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059052024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1638 1001. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2440 771. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000995 -0.000000758 2 9 0.000000427 -0.000001022 -0.000000623 3 9 -0.000000027 -0.000000023 -0.000000118 4 8 0.000000174 0.000000810 0.000000145 5 7 -0.000000342 -0.000000360 0.000000822 6 7 0.000000237 0.000000049 -0.000000593 7 7 -0.000000023 -0.000000067 0.000001168 8 7 -0.000000451 -0.000000763 0.000002099 9 7 -0.000000131 0.000001532 0.000000046 10 6 -0.000000036 -0.000000037 -0.000000171 11 6 0.000000152 -0.000000208 -0.000000609 12 6 -0.000000093 -0.000000700 0.000000481 13 6 -0.000000132 -0.000000092 0.000000409 14 6 0.000000105 0.000000337 -0.000001066 15 6 0.000000135 -0.000000381 -0.000000454 16 6 0.000000227 -0.000000600 0.000000146 17 6 -0.000000126 0.000000486 -0.000000073 18 6 0.000000105 -0.000000141 -0.000000604 19 6 0.000000190 -0.000000569 -0.000000179 20 6 -0.000000051 0.000000534 -0.000000003 21 6 -0.000000258 -0.000000734 0.000001628 22 6 0.000000223 -0.000000955 -0.000000741 23 6 -0.000000074 -0.000000025 -0.000000075 24 6 0.000000028 0.000000134 -0.000000444 25 6 -0.000000247 -0.000000331 0.000002013 26 6 0.000000097 -0.000000134 -0.000000469 27 6 0.000000005 0.000000718 -0.000000179 28 6 0.000000137 0.000000279 -0.000000452 29 6 -0.000000077 0.000001111 -0.000000093 30 6 -0.000000088 0.000000835 -0.000000150 31 6 -0.000000259 0.000001161 0.000000030 32 1 0.000000056 -0.000000607 -0.000000740 33 1 -0.000000044 -0.000000580 0.000000497 34 1 -0.000000026 -0.000001103 0.000000396 35 1 0.000000095 0.000000749 -0.000000898 36 1 0.000000153 0.000000452 -0.000001101 37 1 0.000000271 0.000000256 -0.000001503 38 1 -0.000000095 0.000000564 0.000000617 39 1 -0.000000230 0.000000835 0.000000208 40 1 0.000000171 -0.000000980 -0.000000304 41 1 -0.000000133 0.000000938 0.000000138 42 1 -0.000000091 -0.000001347 0.000001232 43 1 0.000000285 -0.000001199 -0.000000740 44 1 -0.000000468 0.000000250 0.000002226 45 1 0.000000204 -0.000000590 -0.000000686 46 1 -0.000000079 0.000000923 -0.000000145 47 1 0.000000064 0.000000044 -0.000000446 48 1 -0.000000195 0.000001547 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000890 RMS 0.000000126 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.73D-11 DEPred=-1.87D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.84397247D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 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0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.124316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798306 2.573598 2 9 0 -3.572318 -1.095905 1.759669 3 9 0 -7.055160 -1.116420 -1.391822 4 8 0 -0.881662 0.251772 -1.296567 5 7 0 -2.100870 2.061817 0.695093 6 7 0 1.546232 -1.029829 0.246297 7 7 0 -1.783333 2.763936 -0.428295 8 7 0 -3.431138 3.812773 0.715471 9 7 0 8.647349 1.037864 -1.643440 10 6 0 -1.568005 -0.225715 -0.156632 11 6 0 -0.895567 -1.586816 0.253542 12 6 0 -1.421193 0.808188 0.996136 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814543 -2.554457 -0.941467 15 6 0 0.474558 -1.415526 0.869729 16 6 0 -3.985485 -0.887741 0.477581 17 6 0 -3.549154 -0.280413 -1.777049 18 6 0 2.658457 -1.001094 1.070194 19 6 0 -5.327556 -1.112586 0.206109 20 6 0 -4.888650 -0.493089 -2.102008 21 6 0 -3.084937 2.704285 1.356073 22 6 0 2.416298 -1.385618 2.367690 23 6 0 -5.756777 -0.905734 -1.099514 24 6 0 3.951665 -0.572756 0.506309 25 6 0 -2.611868 3.799152 -0.368155 26 6 0 5.139257 -0.614038 1.258911 27 6 0 4.010809 -0.107266 -0.819302 28 6 0 6.345909 -0.201192 0.711865 29 6 0 5.213348 0.307453 -1.376597 30 6 0 6.392710 0.264624 -0.614114 31 6 0 7.636232 0.691114 -1.182594 32 1 0 -1.540983 -2.026090 1.019278 33 1 0 -0.359509 1.019343 1.139398 34 1 0 -1.841210 0.425661 1.925550 35 1 0 -0.158874 -2.148439 -1.712439 36 1 0 -1.805011 -2.721177 -1.371818 37 1 0 -0.415313 -3.518356 -0.614474 38 1 0 -1.052802 1.212443 -1.364474 39 1 0 -2.850146 0.033513 -2.542594 40 1 0 -6.007869 -1.435815 0.984264 41 1 0 -5.258283 -0.344641 -3.109978 42 1 0 -3.504675 2.338146 2.282324 43 1 0 3.104590 -1.445411 3.197569 44 1 0 -2.617185 4.566068 -1.130060 45 1 0 5.127255 -0.977156 2.280966 46 1 0 3.098137 -0.075129 -1.402089 47 1 0 7.255175 -0.238666 1.301734 48 1 0 5.246837 0.666026 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457570 0.000000 3 F 8.784485 4.697074 0.000000 4 O 4.674962 4.289107 6.324010 0.000000 5 N 5.155353 3.642758 6.245110 2.954563 0.000000 6 N 2.575861 5.337997 8.756419 3.149222 4.802191 7 N 6.021773 4.783934 6.616472 2.806755 1.362279 8 N 7.242194 5.020499 6.470794 4.819633 2.199063 9 N 9.388163 12.862907 15.851593 9.567670 11.047236 10 C 3.913736 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110371 6.392893 2.404877 3.867848 12 C 3.743285 2.972523 6.414674 2.420161 1.457454 13 C 5.060675 2.381941 4.152078 2.432487 2.948429 14 C 3.922589 4.126601 6.419974 2.829402 5.063887 15 C 1.768499 4.155882 7.867701 3.051565 4.330732 16 C 5.261360 1.363008 3.601370 3.752307 3.506990 17 C 6.304469 3.629592 3.624829 2.762173 3.700683 18 C 2.554217 6.269522 10.021435 4.438882 5.672153 19 C 6.561738 2.344076 2.353298 4.887278 4.552740 20 C 7.443154 4.124157 2.363614 4.154456 4.703513 21 C 6.040738 3.852516 6.157222 4.231518 1.348350 22 C 1.725421 6.026370 10.193866 5.194647 5.923444 23 C 7.528229 3.603187 1.347453 5.014519 5.039110 24 C 4.000363 7.645582 11.182516 5.224104 6.603771 25 C 7.163255 5.423254 6.704743 4.054561 2.099988 26 C 4.729097 8.739250 12.489299 6.597845 7.739350 27 C 4.998041 8.070460 11.126627 4.928789 6.659650 28 C 6.106560 10.013472 13.596021 7.515102 8.744687 29 C 6.318788 9.433637 12.350868 6.095790 7.801762 30 C 6.798241 10.333811 13.540949 7.306325 8.779796 31 C 8.226542 11.725269 14.803646 8.529978 10.010778 32 H 2.780859 2.353666 6.086629 3.314588 4.138786 33 H 3.351899 3.896300 7.469960 2.606863 2.077618 34 H 3.478411 2.310717 6.369320 3.366453 2.063602 35 H 4.396070 4.981461 6.980445 2.540941 5.224348 36 H 4.792160 3.946022 5.489964 3.113946 5.218878 37 H 3.806425 4.633735 7.103600 3.859611 5.974479 38 H 5.276015 4.629979 6.438373 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339904 3.893334 40 H 6.955261 2.578508 2.616222 5.859022 5.251827 41 H 8.399978 5.207719 2.603165 4.774828 5.498988 42 H 5.943778 3.474256 6.167603 4.903225 2.136897 43 H 2.457794 6.838919 11.153083 6.242426 6.757207 44 H 8.098452 6.428122 7.214902 4.653269 3.141503 45 H 4.459626 8.715987 12.724779 7.100429 7.999759 46 H 4.926663 7.452092 10.206558 3.994596 5.999532 47 H 6.805867 10.871024 14.588056 8.555689 9.653798 48 H 7.141062 9.908674 12.471245 6.240745 8.094100 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642134 12.615642 0.000000 10 C 3.241516 3.009681 4.532242 10.400033 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570178 2.446446 3.625767 10.411322 1.555437 13 C 4.693646 3.474142 4.460138 11.857896 1.542538 14 C 3.050988 5.430212 7.080511 10.145192 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577039 16 C 5.538373 4.359453 4.739064 12.953578 2.585482 17 C 5.533399 3.768994 4.793825 12.268267 2.560018 18 C 1.384441 6.012522 7.770606 6.883893 4.468702 19 C 6.874403 5.290691 5.302360 14.259847 3.879735 20 C 6.870977 4.801304 5.348175 13.630017 3.857805 21 C 6.051688 2.209457 1.326262 12.223770 3.629636 22 C 2.320325 6.532475 7.996600 7.796693 4.857185 23 C 7.427015 5.450254 5.564807 14.544836 4.347098 24 C 2.462242 6.700538 8.589668 5.409709 5.570161 25 C 6.402062 1.327313 1.358541 11.662805 4.163405 26 C 3.756075 7.885406 9.661453 4.843462 6.865998 27 C 2.839149 6.478331 8.550135 4.846444 5.619282 28 C 4.892882 8.727916 10.568944 3.518430 7.961465 29 C 4.227275 7.475770 9.559873 3.520946 6.910813 30 C 5.089623 8.551536 10.529252 2.596307 7.988911 31 C 6.487794 9.674387 11.654788 1.164033 9.306511 32 H 3.334805 5.009845 6.144698 10.967223 2.150545 33 H 2.937445 2.743818 4.173472 9.426983 2.165716 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827600 5.330977 7.220700 9.365194 2.846586 36 H 4.087760 5.565713 7.049367 11.111075 2.785710 37 H 3.283497 6.432211 8.037998 10.195575 3.518495 38 H 3.791747 1.953775 4.091989 9.705731 1.947464 39 H 5.313826 3.614354 5.023480 11.576250 2.721010 40 H 7.600912 6.122086 5.853159 15.093022 4.741137 41 H 7.618102 5.378657 5.937728 14.050930 4.728059 42 H 6.403149 3.239101 2.152896 12.836434 4.033929 43 H 3.363212 7.399817 8.747860 7.766865 5.879751 44 H 7.109322 2.106054 2.153127 11.815308 5.000952 45 H 4.119027 8.312165 9.931782 5.643786 7.164709 46 H 2.457039 5.730385 7.888680 5.664870 4.831845 47 H 5.859345 9.680044 11.443564 3.498817 8.942903 48 H 4.855042 7.596760 9.742343 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541652 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924851 3.897257 2.497874 0.000000 16 C 3.175925 3.117799 1.398045 3.853118 4.508251 17 C 3.587689 3.661124 1.400493 3.653433 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424160 2.458007 4.874752 5.847794 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091758 5.111416 2.804633 5.212384 6.554948 24 C 4.958616 5.569070 7.078230 5.360964 3.596194 25 C 5.686902 3.496407 4.291714 6.627775 6.184760 26 C 6.194850 6.717982 8.379656 6.637366 4.749028 27 C 5.235703 5.800045 7.084970 5.411810 4.131519 28 C 7.387082 7.837571 9.481636 7.716439 5.997690 29 C 6.600337 7.063833 8.354737 6.686952 5.520034 30 C 7.569652 7.996589 9.478828 7.745893 6.328445 31 C 8.946677 9.316518 10.778635 9.055797 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423142 2.761006 3.798057 3.772362 39 H 3.776801 3.894180 2.133264 3.661267 4.979690 40 H 5.166468 5.106201 3.433351 5.650703 6.483470 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649759 43 H 4.968757 5.514320 7.241446 5.806996 3.512379 44 H 6.537301 4.480264 5.094925 7.347581 7.024066 45 H 6.384083 6.907996 8.652048 6.940959 4.881737 46 H 4.579954 5.191924 6.236099 4.654922 3.720348 47 H 8.327713 8.744636 10.467192 8.689947 6.895535 48 H 7.060017 7.484263 8.597887 7.016988 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867358 0.000000 19 C 1.387590 2.790724 8.033397 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805968 4.352054 6.840916 4.573868 5.043303 22 C 6.693521 7.347581 1.374771 8.044517 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943450 7.846112 1.474391 9.299758 9.217421 25 C 4.956719 4.416597 7.272382 5.641800 5.158809 26 C 9.162223 9.209607 2.517896 10.531435 10.576830 27 C 8.138291 7.622355 2.489575 9.448132 8.999698 28 C 10.356831 10.203589 3.790191 11.719907 11.585266 29 C 9.459652 8.791325 3.771811 10.753238 10.159599 30 C 10.498889 10.024477 4.287608 11.829375 11.404255 31 C 11.845390 11.243224 5.719866 13.162128 12.614290 32 H 2.750430 3.859998 4.323019 3.979180 4.826945 33 H 4.150021 4.513188 3.632503 5.486132 5.771246 34 H 2.901647 4.138218 4.797319 4.180585 5.133441 35 H 4.585684 3.871394 4.122718 5.609731 5.026204 36 H 3.396503 3.027140 5.370722 4.181595 3.873807 37 H 4.567149 4.653688 4.315411 5.530933 5.601406 38 H 4.050256 2.937790 4.959919 5.113318 4.262221 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677647 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113647 4.420534 5.399412 43 H 7.614362 8.389061 2.218597 8.953251 9.637651 44 H 5.848144 4.977503 7.979148 6.432618 5.630213 45 H 9.289900 9.603802 2.749820 10.659571 10.943635 46 H 7.373683 6.661022 2.676362 8.640308 8.028284 47 H 11.289507 11.234508 4.665268 12.660539 12.614384 48 H 9.794306 8.868643 4.638838 11.035000 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118679 8.891060 0.000000 24 C 7.808641 2.546142 9.845984 0.000000 25 C 2.096542 7.723286 5.706250 7.934623 0.000000 26 C 8.868939 3.039611 11.152167 1.406588 9.066617 27 C 7.936416 3.785970 9.804173 1.406209 7.702174 28 C 9.889269 4.425659 12.257752 2.431607 9.869699 29 C 9.059461 4.970882 11.040482 2.431449 8.628032 30 C 9.982954 5.237013 12.215375 2.813405 9.676560 31 C 11.200051 6.645678 13.488125 4.245679 10.739961 32 H 4.987351 4.229478 4.849474 5.704779 6.083191 33 H 3.211531 3.872679 6.152166 4.639160 3.882418 34 H 2.657685 4.647859 5.123991 6.047189 4.151559 35 H 6.444109 4.884758 5.766845 4.929722 6.572527 36 H 6.206065 5.795437 4.357343 6.425138 6.646280 37 H 7.052036 4.632482 5.965928 5.385463 7.644046 38 H 3.708981 5.719583 5.165681 5.633068 3.180314 39 H 4.731570 7.338954 3.378339 7.478503 4.354882 40 H 5.081555 8.537153 2.164755 10.008279 6.384883 41 H 5.827949 9.486183 2.145993 9.897106 5.629576 42 H 1.080824 6.995115 5.199188 8.199060 3.155421 43 H 7.676023 1.079824 9.863063 2.953293 8.538017 44 H 3.141000 8.543581 6.308612 8.499118 1.081058 45 H 9.047018 2.742928 11.397145 2.166785 9.472328 46 H 7.318675 4.048891 8.898931 2.148982 6.977337 47 H 10.750899 5.085911 13.248467 3.414307 10.791249 48 H 9.363675 5.911743 11.191081 3.414182 8.700730 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737478 4.919902 6.828991 6.155791 7.016898 34 H 7.088887 6.485704 8.300295 7.790054 8.618194 35 H 6.265262 4.727615 7.209801 5.916500 7.067704 36 H 7.719044 6.400123 8.782343 7.643951 8.757382 37 H 6.542009 5.591784 7.647017 6.848319 7.788460 38 H 6.968485 5.261084 7.813480 6.331177 7.543013 39 H 8.871377 7.075468 9.757767 8.151965 9.444724 40 H 11.180750 10.266051 12.418306 11.598636 12.618267 41 H 11.281339 9.550896 12.218197 10.634138 11.930891 42 H 9.191318 8.490149 10.293133 9.670334 10.518891 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628244 8.115844 10.317776 8.917053 9.997341 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332542 3.268787 0.000000 34 H 9.977622 2.631073 1.779307 0.000000 35 H 8.313091 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558129 1.775899 37 H 9.103283 2.482566 4.865172 4.903078 1.774249 38 H 8.706559 4.050764 2.605248 3.473453 3.495099 39 H 10.594628 4.317732 4.553262 4.597395 3.562725 40 H 13.977860 4.505855 6.160831 4.659630 6.480029 41 H 13.078842 5.804855 6.626887 6.134027 5.586660 42 H 11.782961 4.949538 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438739 5.937392 44 H 10.961322 7.016723 4.777739 5.204023 7.174054 45 H 4.590678 6.867133 5.949266 7.117143 6.727730 46 H 4.607560 5.584863 4.428583 5.976715 3.873378 47 H 2.679847 8.980371 7.719609 9.141920 8.228038 48 H 2.681615 8.062942 6.639338 8.306957 6.133122 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170385 4.718245 2.451181 0.000000 40 H 4.986712 6.178157 6.089543 4.956700 0.000000 41 H 4.538084 6.305106 4.812210 2.502809 4.302947 42 H 6.468258 7.227324 4.536301 5.386983 4.711021 43 H 6.827229 5.587350 6.720144 8.402117 9.377405 44 H 7.336348 8.394759 3.707970 4.753270 7.210388 45 H 8.027500 6.749913 7.501779 9.376946 11.219750 46 H 5.571656 4.982016 4.346211 6.057609 9.511335 47 H 9.767175 8.559474 8.845161 10.815288 13.320747 48 H 7.890383 7.263321 6.407465 8.122908 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670422 0.000000 44 H 5.916970 4.170808 9.359752 0.000000 45 H 11.718436 9.246700 2.269493 10.116263 0.000000 46 H 8.533421 7.936997 4.799434 7.367470 4.300682 47 H 13.268800 11.107470 4.719934 11.245558 2.456075 48 H 10.577503 10.065079 6.354229 8.869331 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3066124515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000001209 -0.000000862 2 9 -0.000000088 -0.000001218 0.000000105 3 9 0.000000071 0.000000016 -0.000000083 4 8 -0.000000389 0.000000174 0.000000263 5 7 0.000000045 -0.000000663 0.000001361 6 7 -0.000000050 -0.000000003 -0.000000405 7 7 -0.000000553 0.000000139 0.000001619 8 7 -0.000000162 -0.000000492 0.000001770 9 7 -0.000000238 0.000001492 0.000000093 10 6 0.000000046 -0.000000106 0.000000227 11 6 0.000000143 -0.000000188 -0.000000652 12 6 0.000000038 -0.000000450 0.000000480 13 6 0.000000161 -0.000000024 -0.000000464 14 6 0.000000243 0.000000364 -0.000001074 15 6 0.000000189 -0.000000325 -0.000000796 16 6 -0.000000043 -0.000000549 -0.000000471 17 6 -0.000000017 0.000000480 0.000000280 18 6 0.000000172 -0.000000365 -0.000000485 19 6 0.000000010 -0.000000575 -0.000000193 20 6 -0.000000092 0.000000485 0.000000145 21 6 -0.000000097 -0.000001061 0.000001201 22 6 0.000000250 -0.000000750 -0.000000670 23 6 0.000000110 -0.000000016 -0.000000070 24 6 0.000000110 0.000000108 -0.000000393 25 6 -0.000000496 0.000000215 0.000001760 26 6 0.000000130 -0.000000089 -0.000000528 27 6 -0.000000085 0.000000735 -0.000000246 28 6 -0.000000048 0.000000208 -0.000000300 29 6 -0.000000128 0.000001056 -0.000000070 30 6 -0.000000034 0.000000859 -0.000000183 31 6 -0.000000012 0.000001263 -0.000000096 32 1 0.000000406 -0.000000595 -0.000000852 33 1 -0.000000037 -0.000000517 0.000000549 34 1 0.000000137 -0.000000967 0.000000257 35 1 0.000000098 0.000000764 -0.000000943 36 1 0.000000177 0.000000460 -0.000001087 37 1 0.000000279 0.000000218 -0.000001550 38 1 -0.000000287 0.000000469 0.000000677 39 1 -0.000000046 0.000000952 0.000000198 40 1 0.000000170 -0.000000989 -0.000000294 41 1 -0.000000140 0.000000927 0.000000175 42 1 -0.000000110 -0.000001348 0.000001328 43 1 0.000000285 -0.000001138 -0.000000799 44 1 -0.000000480 0.000000300 0.000002254 45 1 0.000000186 -0.000000561 -0.000000633 46 1 -0.000000067 0.000000890 -0.000000153 47 1 0.000000094 0.000000071 -0.000000425 48 1 -0.000000186 0.000001552 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002254 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000957 RMS 0.000000136 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -4.05D-11 DEPred=-2.12D-11 R= 1.91D+00 Trust test= 1.91D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.13963016D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00001 -0.00001 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94177 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 -0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 1.09304 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-0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.436116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798332 2.573594 2 9 0 -3.572339 -1.095914 1.759669 3 9 0 -7.055161 -1.116397 -1.391843 4 8 0 -0.881666 0.251761 -1.296560 5 7 0 -2.100859 2.061812 0.695104 6 7 0 1.546228 -1.029835 0.246297 7 7 0 -1.783315 2.763934 -0.428281 8 7 0 -3.431113 3.812780 0.715486 9 7 0 8.647336 1.037883 -1.643449 10 6 0 -1.568008 -0.225724 -0.156624 11 6 0 -0.895569 -1.586828 0.253543 12 6 0 -1.421190 0.808178 0.996145 13 6 0 -3.056808 -0.467989 -0.479436 14 6 0 -0.814547 -2.554462 -0.941471 15 6 0 0.474557 -1.415541 0.869727 16 6 0 -3.985496 -0.887744 0.477578 17 6 0 -3.549149 -0.280408 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327567 -1.112580 0.206098 20 6 0 -4.888644 -0.493075 -2.102014 21 6 0 -3.084923 2.704285 1.356083 22 6 0 2.416300 -1.385634 2.367686 23 6 0 -5.756779 -0.905720 -1.099527 24 6 0 3.951661 -0.572754 0.506307 25 6 0 -2.611842 3.799157 -0.368139 26 6 0 5.139245 -0.613983 1.258924 27 6 0 4.010810 -0.107312 -0.819321 28 6 0 6.345894 -0.201132 0.711877 29 6 0 5.213347 0.307411 -1.376618 30 6 0 6.392701 0.264634 -0.614120 31 6 0 7.636221 0.691129 -1.182602 32 1 0 -1.540982 -2.026105 1.019279 33 1 0 -0.359505 1.019327 1.139408 34 1 0 -1.841210 0.425653 1.925558 35 1 0 -0.158881 -2.148440 -1.712442 36 1 0 -1.805016 -2.721182 -1.371820 37 1 0 -0.415314 -3.518363 -0.614483 38 1 0 -1.052803 1.212433 -1.364465 39 1 0 -2.850135 0.033519 -2.542586 40 1 0 -6.007886 -1.435808 0.984248 41 1 0 -5.258272 -0.344620 -3.109985 42 1 0 -3.504665 2.338147 2.282333 43 1 0 3.104594 -1.445433 3.197562 44 1 0 -2.617151 4.566076 -1.130040 45 1 0 5.127239 -0.977057 2.280994 46 1 0 3.098144 -0.075214 -1.402119 47 1 0 7.255154 -0.238563 1.301758 48 1 0 5.246840 0.665946 -2.399682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457597 0.000000 3 F 8.784502 4.697073 0.000000 4 O 4.674962 4.289113 6.324000 0.000000 5 N 5.155360 3.642772 6.245116 2.954563 0.000000 6 N 2.575860 5.338015 8.756420 3.149217 4.802182 7 N 6.021776 4.783949 6.616478 2.806759 1.362279 8 N 7.242202 5.020512 6.470807 4.819633 2.199063 9 N 9.388164 12.862922 15.851582 9.567664 11.047214 10 C 3.913738 2.906331 5.694552 1.413687 2.498439 11 C 2.854354 3.110388 6.392901 2.404875 3.867851 12 C 3.743291 2.972538 6.414679 2.420161 1.457454 13 C 5.060681 2.381944 4.152078 2.432483 2.948436 14 C 3.922588 4.126614 6.419980 2.829396 5.063889 15 C 1.768499 4.155903 7.867709 3.051563 4.330732 16 C 5.261377 1.363008 3.601369 3.752306 3.507001 17 C 6.304472 3.629593 3.624828 2.762162 3.700684 18 C 2.554217 6.269543 10.021439 4.438877 5.672142 19 C 6.561757 2.344075 2.353298 4.887273 4.552751 20 C 7.443161 4.124157 2.363614 4.154445 4.703516 21 C 6.040749 3.852528 6.157232 4.231517 1.348350 22 C 1.725421 6.026394 10.193876 5.194645 5.923439 23 C 7.528242 3.603186 1.347453 5.014510 5.039117 24 C 4.000363 7.645600 11.182515 5.224098 6.603755 25 C 7.163260 5.423269 6.704754 4.054564 2.099989 26 C 4.729097 8.739262 12.489297 6.597831 7.739307 27 C 4.998042 8.070483 11.126624 4.928794 6.659661 28 C 6.106560 10.013484 13.596015 7.515088 8.744646 29 C 6.318789 9.433658 12.350861 6.095793 7.801767 30 C 6.798241 10.333828 13.540941 7.306319 8.779776 31 C 8.226543 11.725285 14.803636 8.529972 10.010758 32 H 2.780858 2.353688 6.086645 3.314586 4.138795 33 H 3.351901 3.896316 7.469964 2.606865 2.077617 34 H 3.478423 2.310735 6.369329 3.366453 2.063602 35 H 4.396068 4.981472 6.980442 2.540933 5.224345 36 H 4.792158 3.946030 5.489969 3.113941 5.218882 37 H 3.806422 4.633753 7.103611 3.859604 5.974482 38 H 5.276015 4.629984 6.438362 0.978157 2.462050 39 H 6.520609 4.506285 4.508743 2.339889 3.893331 40 H 6.955285 2.578505 2.616222 5.859019 5.251838 41 H 8.399983 5.207719 2.603164 4.774815 5.498989 42 H 5.943792 3.474267 6.167614 4.903224 2.136897 43 H 2.457794 6.838943 11.153095 6.242425 6.757204 44 H 8.098456 6.428137 7.214914 4.653273 3.141504 45 H 4.459626 8.715995 12.724779 7.100410 7.999698 46 H 4.926664 7.452120 10.206556 3.994614 5.999572 47 H 6.805867 10.871033 14.588050 8.555671 9.653742 48 H 7.141063 9.908698 12.471236 6.240754 8.094123 6 7 8 9 10 6 N 0.000000 7 N 5.092504 0.000000 8 N 6.960243 2.263519 0.000000 9 N 7.633631 10.642103 12.615607 0.000000 10 C 3.241513 3.009686 4.532246 10.400028 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570173 2.446447 3.625768 10.411312 1.555438 13 C 4.693645 3.474151 4.460148 11.857890 1.542539 14 C 3.050990 5.430213 7.080515 10.145193 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538380 4.359465 4.739078 12.953580 2.585485 17 C 5.533393 3.768999 4.793833 12.268251 2.560015 18 C 1.384441 6.012506 7.770592 6.883894 4.468699 19 C 6.874411 5.290701 5.302375 14.259846 3.879738 20 C 6.870973 4.801308 5.348185 13.629999 3.857803 21 C 6.051681 2.209456 1.326262 12.223747 3.629638 22 C 2.320325 6.532465 7.996593 7.796694 4.857184 23 C 7.427016 5.450261 5.564821 14.544826 4.347098 24 C 2.462242 6.700514 8.589646 5.409710 5.570157 25 C 6.402050 1.327313 1.358541 11.662767 4.163411 26 C 3.756077 7.885355 9.661397 4.843463 6.865986 27 C 2.839147 6.478337 8.550144 4.846444 5.619288 28 C 4.892883 8.727864 10.568887 3.518430 7.961453 29 C 4.227273 7.475770 9.559875 3.520947 6.910817 30 C 5.089623 8.551507 10.529221 2.596307 7.988907 31 C 6.487794 9.674356 11.654755 1.164033 9.306507 32 H 3.334805 5.009854 6.144710 10.967222 2.150547 33 H 2.937437 2.743818 4.173471 9.426973 2.165717 34 H 4.051309 3.318354 3.932518 11.096045 2.198730 35 H 2.827602 5.330973 7.220698 9.365194 2.846584 36 H 4.087762 5.565719 7.049375 11.111076 2.785710 37 H 3.283499 6.432212 8.038004 10.195576 3.518495 38 H 3.791739 1.953777 4.091987 9.705719 1.947463 39 H 5.313812 3.614354 5.023483 11.576226 2.721005 40 H 7.600922 6.122096 5.853175 15.093026 4.741140 41 H 7.618095 5.378659 5.937736 14.050906 4.728057 42 H 6.403146 3.239100 2.152896 12.836416 4.033930 43 H 3.363211 7.399808 8.747855 7.766867 5.879750 44 H 7.109308 2.106054 2.153127 11.815261 5.000959 45 H 4.119030 8.312096 9.931704 5.643786 7.164692 46 H 2.457035 5.730425 7.888723 5.664870 4.831861 47 H 5.859346 9.679977 11.443487 3.498818 8.942887 48 H 4.855040 7.596779 9.742367 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541656 2.545817 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924853 3.897260 2.497873 0.000000 16 C 3.175935 3.117808 1.398046 3.853125 4.508262 17 C 3.587690 3.661122 1.400493 3.653432 4.948146 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457552 4.424168 2.458007 4.874760 5.847806 20 C 4.763360 4.828570 2.447246 4.711099 6.200494 21 C 4.941914 2.548095 3.665139 6.171531 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091765 5.111420 2.804633 5.212389 6.554955 24 C 4.958616 5.569061 7.078227 5.360966 3.596195 25 C 5.686907 3.496409 4.291726 6.627779 6.184759 26 C 6.194853 6.717954 8.379647 6.637382 4.749030 27 C 5.235701 5.800057 7.084972 5.411796 4.131517 28 C 7.387084 7.837545 9.481626 7.716452 5.997691 29 C 6.600335 7.063841 8.354738 6.686941 5.520033 30 C 7.569652 7.996579 9.478823 7.745894 6.328445 31 C 8.946677 9.316508 10.778629 9.055798 7.742063 32 H 1.093560 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782076 1.089290 2.839061 4.260866 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724920 4.037389 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798051 3.772359 39 H 3.776796 3.894174 2.133263 3.661262 4.979682 40 H 5.166480 5.106211 3.433352 5.650712 6.483486 41 H 5.647086 5.736936 3.432412 5.415953 7.060475 42 H 5.131160 2.887205 3.962618 6.447269 5.649764 43 H 4.968757 5.514320 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094938 7.347585 7.024063 45 H 6.384089 6.907953 8.652037 6.940987 4.881740 46 H 4.579950 5.191958 6.236109 4.654892 3.720345 47 H 8.327716 8.744599 10.467179 8.689967 6.895536 48 H 7.060013 7.484283 8.597891 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671291 6.867351 0.000000 19 C 1.387590 2.790724 8.033407 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805979 4.352057 6.840907 4.573880 5.043308 22 C 6.693533 7.347578 1.374771 8.044532 8.610289 23 C 2.371714 2.392421 8.690969 1.389845 1.388854 24 C 7.943457 7.846102 1.474391 9.299764 9.217412 25 C 4.956732 4.416606 7.272365 5.641814 5.158818 26 C 9.162224 9.209592 2.517896 10.531438 10.576819 27 C 8.138301 7.622348 2.489576 9.448139 8.999689 28 C 10.356831 10.203573 3.790191 11.719907 11.585252 29 C 9.459659 8.791315 3.771811 10.753243 10.159587 30 C 10.498893 10.024463 4.287609 11.829376 11.404241 31 C 11.845393 11.243209 5.719867 13.162129 12.614274 32 H 2.750447 3.860004 4.323019 3.979198 4.826955 33 H 4.150030 4.513185 3.632493 5.486140 5.771246 34 H 2.901658 4.138219 4.797318 4.180597 5.133445 35 H 4.585687 3.871387 4.122720 5.609733 5.026197 36 H 3.396508 3.027142 5.370724 4.181601 3.873810 37 H 4.567160 4.653690 4.315414 5.530946 5.601410 38 H 4.050254 2.937778 4.959912 5.113312 4.262208 39 H 3.355468 1.083154 6.668370 3.873819 2.151029 40 H 2.155724 3.873639 8.677662 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727560 4.830876 7.113643 4.420547 5.399418 43 H 7.614375 8.389059 2.218597 8.953267 9.637653 44 H 5.848158 4.977514 7.979129 6.432632 5.630224 45 H 9.289899 9.603787 2.749821 10.659574 10.943624 46 H 7.373698 6.661020 2.676362 8.640318 8.028278 47 H 11.289505 11.234489 4.665269 12.660539 12.614368 48 H 9.794315 8.868635 4.638838 11.035004 10.205880 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118689 8.891068 0.000000 24 C 7.808625 2.546142 9.845983 0.000000 25 C 2.096542 7.723276 5.706261 7.934597 0.000000 26 C 8.868894 3.039610 11.152163 1.406588 9.066558 27 C 7.936428 3.785972 9.804171 1.406209 7.702180 28 C 9.889224 4.425659 12.257745 2.431607 9.869639 29 C 9.059467 4.970883 11.040477 2.431449 8.628030 30 C 9.982933 5.237014 12.215368 2.813406 9.676525 31 C 11.200028 6.645680 13.488116 4.245679 10.739924 32 H 4.987363 4.229478 4.849489 5.704778 6.083202 33 H 3.211531 3.872673 6.152170 4.639148 3.882418 34 H 2.657685 4.647862 5.124000 6.047185 4.151560 35 H 6.444106 4.884759 5.766843 4.929725 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646289 37 H 7.052042 4.632484 5.965938 5.385467 7.644051 38 H 3.708978 5.719578 5.165671 5.633058 3.180315 39 H 4.731568 7.338944 3.378339 7.478485 4.354885 40 H 5.081569 8.537172 2.164755 10.008289 6.384897 41 H 5.827953 9.486181 2.145993 9.897094 5.629582 42 H 1.080824 6.995116 5.199198 8.199050 3.155421 43 H 7.676023 1.079824 9.863072 2.953294 8.538008 44 H 3.141001 8.543568 6.308625 8.499088 1.081058 45 H 9.046952 2.742926 11.397142 2.166785 9.472248 46 H 7.318717 4.048894 8.898931 2.148982 6.977378 47 H 10.750837 5.085910 13.248459 3.414307 10.791170 48 H 9.363700 5.911746 11.191076 3.414182 8.700750 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737442 4.919918 6.828959 6.155801 7.016887 34 H 7.088864 6.485719 8.300274 7.790066 8.618189 35 H 6.265279 4.727599 7.209815 5.916487 7.067706 36 H 7.719059 6.400110 8.782356 7.643940 8.757384 37 H 6.542034 5.591763 7.647038 6.848301 7.788462 38 H 6.968459 5.261092 7.813455 6.331181 7.543001 39 H 8.871354 7.075453 9.757742 8.151947 9.444702 40 H 11.180759 10.266062 12.418312 11.598645 12.618273 41 H 11.281324 9.550881 12.218178 10.634120 11.930871 42 H 9.191280 8.490165 10.293094 9.670344 10.518876 43 H 2.930773 4.329798 4.270004 5.333143 5.316474 44 H 9.628179 8.115846 10.317708 8.917047 9.997300 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977616 2.631083 1.779306 0.000000 35 H 8.313092 3.063898 4.267088 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558133 1.775899 37 H 9.103285 2.482567 4.865170 4.903085 1.774250 38 H 8.706547 4.050764 2.605251 3.473451 3.495089 39 H 10.594605 4.317733 4.553255 4.597392 3.562714 40 H 13.977866 4.505875 6.160841 4.659644 6.480034 41 H 13.078819 5.804865 6.626885 6.134030 5.586651 42 H 11.782945 4.949551 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438744 5.937393 44 H 10.961277 7.016735 4.777739 5.204025 7.174051 45 H 4.590678 6.867139 5.949212 7.117106 6.727758 46 H 4.607560 5.584858 4.428625 5.976748 3.873342 47 H 2.679847 8.980374 7.719565 9.141890 8.228058 48 H 2.681615 8.062938 6.639363 8.306979 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832111 0.000000 39 H 3.170385 4.718241 2.451165 0.000000 40 H 4.986718 6.178174 6.089538 4.956700 0.000000 41 H 4.538087 6.305109 4.812195 2.502809 4.302947 42 H 6.468265 7.227333 4.536298 5.386981 4.711037 43 H 6.827229 5.587351 6.720141 8.402107 9.377427 44 H 7.336358 8.394762 3.707972 4.753276 7.210403 45 H 8.027526 6.749957 7.501743 9.376922 11.219759 46 H 5.571628 4.981971 4.346242 6.057599 9.511348 47 H 9.767195 8.559506 8.845128 10.815261 13.320752 48 H 7.890362 7.263289 6.407482 8.122893 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916979 4.170808 9.359741 0.000000 45 H 11.718424 9.246640 2.269485 10.116177 0.000000 46 H 8.533409 7.937039 4.799438 7.367510 4.300682 47 H 13.268781 11.107415 4.719932 11.245470 2.456074 48 H 10.577483 10.065107 6.354233 8.869349 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693680 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3058511960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000227 -0.000000978 -0.000000752 2 9 0.000000469 -0.000001008 -0.000000670 3 9 -0.000000033 -0.000000026 -0.000000120 4 8 0.000000218 0.000000861 0.000000134 5 7 -0.000000375 -0.000000332 0.000000782 6 7 0.000000251 0.000000050 -0.000000607 7 7 0.000000022 -0.000000086 0.000001126 8 7 -0.000000474 -0.000000785 0.000002125 9 7 -0.000000126 0.000001534 0.000000044 10 6 -0.000000043 -0.000000037 -0.000000199 11 6 0.000000152 -0.000000209 -0.000000603 12 6 -0.000000102 -0.000000721 0.000000481 13 6 -0.000000153 -0.000000098 0.000000472 14 6 0.000000095 0.000000336 -0.000001066 15 6 0.000000134 -0.000000382 -0.000000433 16 6 0.000000243 -0.000000602 0.000000183 17 6 -0.000000136 0.000000486 -0.000000098 18 6 0.000000096 -0.000000123 -0.000000608 19 6 0.000000198 -0.000000568 -0.000000184 20 6 -0.000000050 0.000000536 -0.000000009 21 6 -0.000000271 -0.000000709 0.000001661 22 6 0.000000223 -0.000000973 -0.000000744 23 6 -0.000000082 -0.000000024 -0.000000074 24 6 0.000000025 0.000000136 -0.000000444 25 6 -0.000000226 -0.000000379 0.000002038 26 6 0.000000094 -0.000000138 -0.000000463 27 6 0.000000007 0.000000716 -0.000000175 28 6 0.000000147 0.000000281 -0.000000454 29 6 -0.000000078 0.000001115 -0.000000099 30 6 -0.000000089 0.000000834 -0.000000147 31 6 -0.000000266 0.000001158 0.000000034 32 1 0.000000031 -0.000000608 -0.000000731 33 1 -0.000000045 -0.000000584 0.000000492 34 1 -0.000000039 -0.000001113 0.000000408 35 1 0.000000094 0.000000748 -0.000000895 36 1 0.000000151 0.000000451 -0.000001102 37 1 0.000000270 0.000000259 -0.000001500 38 1 -0.000000076 0.000000576 0.000000606 39 1 -0.000000243 0.000000826 0.000000210 40 1 0.000000172 -0.000000979 -0.000000304 41 1 -0.000000133 0.000000939 0.000000135 42 1 -0.000000090 -0.000001346 0.000001225 43 1 0.000000284 -0.000001205 -0.000000737 44 1 -0.000000467 0.000000245 0.000002224 45 1 0.000000206 -0.000000591 -0.000000691 46 1 -0.000000080 0.000000926 -0.000000146 47 1 0.000000064 0.000000042 -0.000000447 48 1 -0.000000196 0.000001548 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001030 RMS 0.000000147 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 5.32D-11 DEPred=-2.44D-11 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.48191599D-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= 1.45795138D-03 Quartic linear search produced a step of -0.86724. Iteration 1 RMS(Cart)= 0.00006030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06342 -0.00000 -0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 -0.00000 -0.00000 1.55613 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-7.957840D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798276 2.573619 2 9 0 -3.572342 -1.095901 1.759671 3 9 0 -7.055152 -1.116424 -1.391855 4 8 0 -0.881660 0.251758 -1.296556 5 7 0 -2.100870 2.061817 0.695092 6 7 0 1.546231 -1.029837 0.246304 7 7 0 -1.783329 2.763932 -0.428298 8 7 0 -3.431130 3.812781 0.715462 9 7 0 8.647338 1.037871 -1.643456 10 6 0 -1.568006 -0.225722 -0.156621 11 6 0 -0.895567 -1.586821 0.253560 12 6 0 -1.421196 0.808188 0.996142 13 6 0 -3.056805 -0.467992 -0.479437 14 6 0 -0.814543 -2.554468 -0.941444 15 6 0 0.474558 -1.415525 0.869743 16 6 0 -3.985495 -0.887743 0.477577 17 6 0 -3.549141 -0.280425 -1.777051 18 6 0 2.658457 -1.001088 1.070200 19 6 0 -5.327564 -1.112586 0.206092 20 6 0 -4.888634 -0.493100 -2.102023 21 6 0 -3.084936 2.704292 1.356067 22 6 0 2.416299 -1.385586 2.367703 23 6 0 -5.756772 -0.905739 -1.099535 24 6 0 3.951664 -0.572754 0.506308 25 6 0 -2.611859 3.799152 -0.368164 26 6 0 5.139269 -0.614097 1.258885 27 6 0 4.010792 -0.107207 -0.819284 28 6 0 6.345918 -0.201248 0.711836 29 6 0 5.213329 0.307512 -1.376583 30 6 0 6.392703 0.264627 -0.614123 31 6 0 7.636223 0.691119 -1.182607 32 1 0 -1.540981 -2.026091 1.019300 33 1 0 -0.359513 1.019343 1.139406 34 1 0 -1.841217 0.425666 1.925557 35 1 0 -0.158877 -2.148452 -1.712419 36 1 0 -1.805012 -2.721192 -1.371792 37 1 0 -0.415310 -3.518364 -0.614446 38 1 0 -1.052804 1.212428 -1.364471 39 1 0 -2.850125 0.033498 -2.542591 40 1 0 -6.007885 -1.435810 0.984243 41 1 0 -5.258258 -0.344656 -3.109996 42 1 0 -3.504677 2.338158 2.282319 43 1 0 3.104591 -1.445355 3.197584 44 1 0 -2.617171 4.566066 -1.130071 45 1 0 5.127279 -0.977267 2.280921 46 1 0 3.098110 -0.075028 -1.402053 47 1 0 7.255196 -0.238769 1.301684 48 1 0 5.246806 0.666130 -2.399619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457595 0.000000 3 F 8.784502 4.697073 0.000000 4 O 4.674952 4.289112 6.324002 0.000000 5 N 5.155341 3.642766 6.245116 2.954564 0.000000 6 N 2.575861 5.338018 8.756418 3.149216 4.802196 7 N 6.021758 4.783941 6.616473 2.806759 1.362279 8 N 7.242181 5.020505 6.470809 4.819636 2.199063 9 N 9.388162 12.862925 15.851576 9.567660 11.047228 10 C 3.913730 2.906330 5.694552 1.413687 2.498438 11 C 2.854355 3.110385 6.392898 2.404876 3.867850 12 C 3.743274 2.972535 6.414680 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432484 2.948434 14 C 3.922596 4.126608 6.419972 2.829401 5.063889 15 C 1.768500 4.155904 7.867707 3.051559 4.330732 16 C 5.261376 1.363008 3.601369 3.752306 3.506997 17 C 6.304468 3.629593 3.624828 2.762164 3.700686 18 C 2.554216 6.269547 10.021437 4.438872 5.672150 19 C 6.561757 2.344075 2.353298 4.887274 4.552747 20 C 7.443159 4.124157 2.363614 4.154447 4.703518 21 C 6.040727 3.852523 6.157237 4.231520 1.348350 22 C 1.725421 6.026396 10.193876 5.194634 5.923431 23 C 7.528242 3.603187 1.347453 5.014512 5.039116 24 C 4.000362 7.645605 11.182513 5.224094 6.603770 25 C 7.163241 5.423261 6.704751 4.054566 2.099989 26 C 4.729097 8.739285 12.489302 6.597846 7.739380 27 C 4.998040 8.070468 11.126611 4.928765 6.659611 28 C 6.106560 10.013504 13.596019 7.515101 8.744712 29 C 6.318787 9.433646 12.350848 6.095769 7.801726 30 C 6.798240 10.333831 13.540937 7.306315 8.779791 31 C 8.226541 11.725288 14.803631 8.529968 10.010772 32 H 2.780862 2.353684 6.086644 3.314587 4.138789 33 H 3.351880 3.896313 7.469964 2.606863 2.077617 34 H 3.478405 2.310732 6.369331 3.366453 2.063602 35 H 4.396074 4.981467 6.980433 2.540938 5.224348 36 H 4.792166 3.946022 5.489959 3.113948 5.218881 37 H 3.806436 4.633747 7.103603 3.859609 5.974481 38 H 5.276004 4.629981 6.438360 0.978157 2.462053 39 H 6.520604 4.506284 4.508743 2.339892 3.893335 40 H 6.955286 2.578506 2.616222 5.859020 5.251834 41 H 8.399980 5.207719 2.603164 4.774818 5.498991 42 H 5.943769 3.474263 6.167622 4.903227 2.136897 43 H 2.457795 6.838944 11.153095 6.242410 6.757185 44 H 8.098437 6.428128 7.214908 4.653275 3.141504 45 H 4.459626 8.716031 12.724790 7.100436 7.999815 46 H 4.926661 7.452088 10.206534 3.994557 5.999459 47 H 6.805867 10.871063 14.588059 8.555693 9.653840 48 H 7.141060 9.908674 12.471217 6.240717 8.094042 6 7 8 9 10 6 N 0.000000 7 N 5.092518 0.000000 8 N 6.960257 2.263519 0.000000 9 N 7.633631 10.642120 12.615625 0.000000 10 C 3.241516 3.009685 4.532247 10.400029 0.000000 11 C 2.504528 4.492450 5.983154 10.077436 1.572582 12 C 3.570185 2.446447 3.625767 10.411322 1.555438 13 C 4.693645 3.474146 4.460148 11.857888 1.542538 14 C 3.050983 5.430215 7.080516 10.145191 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577038 16 C 5.538382 4.359458 4.739075 12.953580 2.585485 17 C 5.533390 3.768997 4.793837 12.268246 2.560016 18 C 1.384441 6.012515 7.770601 6.883893 4.468699 19 C 6.874411 5.290694 5.302373 14.259845 3.879737 20 C 6.870969 4.801305 5.348191 13.629993 3.857803 21 C 6.051694 2.209456 1.326262 12.223762 3.629639 22 C 2.320325 6.532457 7.996583 7.796691 4.857179 23 C 7.427014 5.450256 5.564823 14.544822 4.347099 24 C 2.462242 6.700530 8.589663 5.409709 5.570159 25 C 6.402064 1.327313 1.358541 11.662786 4.163411 26 C 3.756073 7.885432 9.661485 4.843463 6.866006 27 C 2.839152 6.478283 8.550085 4.846444 5.619267 28 C 4.892880 8.727936 10.568969 3.518430 7.961471 29 C 4.227277 7.475725 9.559823 3.520946 6.910800 30 C 5.089623 8.551524 10.529240 2.596307 7.988908 31 C 6.487795 9.674373 11.654773 1.164033 9.306508 32 H 3.334805 5.009849 6.144705 10.967223 2.150546 33 H 2.937453 2.743819 4.173470 9.426984 2.165717 34 H 4.051319 3.318354 3.932518 11.096055 2.198731 35 H 2.827595 5.330978 7.220702 9.365193 2.846585 36 H 4.087756 5.565720 7.049375 11.111074 2.785711 37 H 3.283489 6.432214 8.038004 10.195574 3.518495 38 H 3.791746 1.953778 4.091990 9.705723 1.947463 39 H 5.313809 3.614355 5.023490 11.576220 2.721006 40 H 7.600923 6.122089 5.853171 15.093027 4.741140 41 H 7.618090 5.378657 5.937744 14.050897 4.728057 42 H 6.403157 3.239100 2.152896 12.836430 4.033931 43 H 3.363212 7.399789 8.747832 7.766861 5.879742 44 H 7.109321 2.106054 2.153128 11.815282 5.000958 45 H 4.119021 8.312217 9.931847 5.643787 7.164725 46 H 2.457045 5.730300 7.888592 5.664870 4.831816 47 H 5.859342 9.680081 11.443612 3.498817 8.942915 48 H 4.855046 7.596688 9.742264 3.503369 7.229668 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853120 4.508262 17 C 3.587689 3.661124 1.400493 3.653428 4.948144 18 C 3.693382 4.463467 5.945568 4.303652 2.231894 19 C 4.457549 4.424168 2.458007 4.874753 5.847805 20 C 4.763358 4.828571 2.447247 4.711094 6.200491 21 C 4.941914 2.548094 3.665141 6.171531 5.466205 22 C 3.934279 4.628196 6.237231 4.770228 2.452578 23 C 5.091763 5.111421 2.804633 5.212382 6.554953 24 C 4.958615 5.569072 7.078227 5.360961 3.596194 25 C 5.686907 3.496409 4.291722 6.627781 6.184759 26 C 6.194846 6.718009 8.379662 6.637346 4.749026 27 C 5.235705 5.800019 7.084955 5.411826 4.131520 28 C 7.387079 7.837593 9.481639 7.716423 5.997689 29 C 6.600339 7.063811 8.354722 6.686966 5.520035 30 C 7.569651 7.996590 9.478822 7.745891 6.328445 31 C 8.946677 9.316518 10.778628 9.055796 7.742063 32 H 1.093561 2.836903 2.640379 2.156713 2.111293 33 H 2.804312 1.091917 3.479684 4.160422 2.587851 34 H 2.782073 1.089290 2.839062 4.260863 3.141264 35 H 2.173296 4.203745 3.569618 1.090481 2.757894 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724919 4.037386 1.093349 2.723346 38 H 3.237058 2.423142 2.761000 3.798056 3.772358 39 H 3.776796 3.894177 2.133264 3.661261 4.979680 40 H 5.166478 5.106210 3.433352 5.650705 6.483486 41 H 5.647084 5.736938 3.432412 5.415948 7.060472 42 H 5.131158 2.887205 3.962621 6.447267 5.649763 43 H 4.968758 5.514304 7.241444 5.807004 3.512379 44 H 6.537306 4.480266 5.094933 7.347588 7.024064 45 H 6.384076 6.908042 8.652061 6.940926 4.881732 46 H 4.579959 5.191872 6.236073 4.654958 3.720351 47 H 8.327709 8.744670 10.467200 8.689923 6.895533 48 H 7.060021 7.484225 8.597865 7.017013 6.147875 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671293 6.867348 0.000000 19 C 1.387590 2.790723 8.033407 0.000000 20 C 2.761474 1.394661 8.202416 2.429777 0.000000 21 C 3.805978 4.352063 6.840915 4.573881 5.043315 22 C 6.693534 7.347574 1.374771 8.044532 8.610286 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943459 7.846099 1.474391 9.299764 9.217408 25 C 4.956726 4.416606 7.272374 5.641808 5.158818 26 C 9.162241 9.209600 2.517895 10.531451 10.576824 27 C 8.138286 7.622330 2.489575 9.448125 8.999673 28 C 10.356846 10.203579 3.790190 11.719919 11.585256 29 C 9.459646 8.791299 3.771810 10.753230 10.159572 30 C 10.498894 10.024458 4.287608 11.829376 11.404235 31 C 11.845394 11.243204 5.719866 13.162128 12.614268 32 H 2.750445 3.860005 4.323019 3.979197 4.826955 33 H 4.150029 4.513186 3.632502 5.486139 5.771246 34 H 2.901658 4.138221 4.797325 4.180597 5.133447 35 H 4.585682 3.871382 4.122715 5.609726 5.026190 36 H 3.396500 3.027139 5.370720 4.181591 3.873805 37 H 4.567155 4.653687 4.315408 5.530939 5.601405 38 H 4.050251 2.937777 4.959913 5.113310 4.262207 39 H 3.355468 1.083154 6.668365 3.873819 2.151029 40 H 2.155724 3.873639 8.677663 1.082972 3.415620 41 H 3.845198 2.168397 8.976598 3.404551 1.083821 42 H 3.727562 4.830884 7.113650 4.420551 5.399427 43 H 7.614374 8.389053 2.218597 8.953267 9.637649 44 H 5.848151 4.977512 7.979138 6.432624 5.630222 45 H 9.289926 9.603802 2.749818 10.659595 10.943635 46 H 7.373667 6.660988 2.676362 8.640291 8.028252 47 H 11.289528 11.234502 4.665268 12.660557 12.614377 48 H 9.794292 8.868610 4.638838 11.034983 10.205857 21 22 23 24 25 21 C 0.000000 22 C 6.929220 0.000000 23 C 5.118693 8.891068 0.000000 24 C 7.808640 2.546141 9.845981 0.000000 25 C 2.096543 7.723267 5.706258 7.934614 0.000000 26 C 8.868974 3.039612 11.152171 1.406588 9.066645 27 C 7.936374 3.785968 9.804157 1.406209 7.702121 28 C 9.889298 4.425660 12.257752 2.431607 9.869720 29 C 9.059422 4.970879 11.040464 2.431449 8.627979 30 C 9.982948 5.237011 12.215365 2.813405 9.676544 31 C 11.200044 6.645677 13.488112 4.245678 10.739943 32 H 4.987357 4.229480 4.849489 5.704778 6.083197 33 H 3.211530 3.872664 6.152170 4.639163 3.882418 34 H 2.657685 4.647857 5.124002 6.047196 4.151560 35 H 6.444110 4.884761 5.766835 4.929718 6.572529 36 H 6.206070 5.795441 4.357339 6.425135 6.646290 37 H 7.052041 4.632490 5.965931 5.385459 7.644052 38 H 3.708982 5.719570 5.165669 5.633062 3.180318 39 H 4.731577 7.338938 3.378339 7.478480 4.354889 40 H 5.081568 8.537175 2.164755 10.008291 6.384890 41 H 5.827961 9.486177 2.145993 9.897087 5.629584 42 H 1.080824 6.995107 5.199206 8.199064 3.155422 43 H 7.676001 1.079824 9.863071 2.953292 8.537986 44 H 3.141001 8.543559 6.308619 8.499105 1.081058 45 H 9.047083 2.742931 11.397156 2.166784 9.472386 46 H 7.318599 4.048887 8.898906 2.148983 6.977245 47 H 10.750948 5.085913 13.248472 3.414307 10.791291 48 H 9.363611 5.911740 11.191055 3.414182 8.700647 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832048 6.155054 8.101097 7.537019 8.417767 33 H 5.737509 4.919873 6.829017 6.155767 7.016900 34 H 7.088917 6.485685 8.300321 7.790039 8.618199 35 H 6.265241 4.727632 7.209783 5.916514 7.067702 36 H 7.719026 6.400137 8.782328 7.643964 8.757381 37 H 6.541979 5.591809 7.646992 6.848340 7.788457 38 H 6.968498 5.261052 7.813490 6.331148 7.543005 39 H 8.871360 7.075434 9.757746 8.151929 9.444696 40 H 11.180773 10.266050 12.418325 11.598634 12.618274 41 H 11.281325 9.550865 12.218178 10.634104 11.930863 42 H 9.191356 8.490113 10.293164 9.670300 10.518890 43 H 2.930778 4.329789 4.270006 5.333134 5.316468 44 H 9.628269 8.115785 10.317794 8.916993 9.997320 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332543 3.268785 0.000000 34 H 9.977626 2.631075 1.779306 0.000000 35 H 8.313089 3.063898 4.267093 4.763530 0.000000 36 H 10.040746 2.504037 4.731510 4.558129 1.775899 37 H 9.103282 2.482568 4.865171 4.903081 1.774249 38 H 8.706551 4.050764 2.605251 3.473453 3.495096 39 H 10.594598 4.317735 4.553256 4.597395 3.562711 40 H 13.977866 4.505873 6.160840 4.659645 6.480026 41 H 13.078811 5.804865 6.626886 6.134033 5.586644 42 H 11.782958 4.949544 3.596885 2.559688 6.876189 43 H 6.654794 5.163673 4.723436 5.438730 5.937398 44 H 10.961298 7.016731 4.777739 5.204025 7.174057 45 H 4.590679 6.867126 5.949319 7.117194 6.727695 46 H 4.607560 5.584869 4.428523 5.976674 3.873419 47 H 2.679847 8.980367 7.719648 9.141959 8.228012 48 H 2.681615 8.062947 6.639298 8.306927 6.133150 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004903 4.832115 0.000000 39 H 3.170386 4.718240 2.451165 0.000000 40 H 4.986707 6.178166 6.089536 4.956699 0.000000 41 H 4.538082 6.305104 4.812194 2.502809 4.302947 42 H 6.468262 7.227329 4.536301 5.386990 4.711039 43 H 6.827237 5.587364 6.720126 8.402098 9.377429 44 H 7.336359 8.394765 3.707974 4.753279 7.210394 45 H 8.027468 6.749861 7.501805 9.376934 11.219782 46 H 5.571688 4.982069 4.346152 6.057566 9.511323 47 H 9.767152 8.559437 8.845180 10.815271 13.320772 48 H 7.890406 7.263359 6.407422 8.122866 11.938875 41 42 43 44 45 41 H 0.000000 42 H 6.272926 0.000000 43 H 10.532537 7.670404 0.000000 44 H 5.916978 4.170809 9.359719 0.000000 45 H 11.718428 9.246768 2.269504 10.116319 0.000000 46 H 8.533384 7.936930 4.799427 7.367371 4.300681 47 H 13.268785 11.107522 4.719937 11.245599 2.456076 48 H 10.577461 10.065022 6.354222 8.869238 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062890524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2436 781. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3485 2671. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000234 -0.000000997 -0.000000825 2 9 0.000000360 -0.000001032 -0.000000482 3 9 -0.000000044 -0.000000023 -0.000000122 4 8 0.000000117 0.000000659 0.000000074 5 7 -0.000000330 -0.000000226 0.000001029 6 7 0.000000092 0.000000057 -0.000000437 7 7 -0.000000012 -0.000000034 0.000000967 8 7 -0.000000417 -0.000000712 0.000002075 9 7 -0.000000277 0.000001483 0.000000109 10 6 -0.000000070 -0.000000128 0.000000088 11 6 0.000000179 -0.000000229 -0.000000691 12 6 -0.000000031 -0.000000672 0.000000356 13 6 -0.000000000 -0.000000091 0.000000126 14 6 0.000000137 0.000000326 -0.000001097 15 6 0.000000221 -0.000000314 -0.000000510 16 6 0.000000112 -0.000000634 0.000000204 17 6 -0.000000179 0.000000530 -0.000000094 18 6 0.000000072 -0.000000074 -0.000000534 19 6 0.000000057 -0.000000559 -0.000000274 20 6 -0.000000186 0.000000491 0.000000076 21 6 -0.000000302 -0.000000827 0.000001460 22 6 0.000000309 -0.000001070 -0.000000745 23 6 0.000000161 0.000000025 -0.000000066 24 6 0.000000109 0.000000090 -0.000000389 25 6 -0.000000257 -0.000000400 0.000002171 26 6 0.000000083 -0.000000002 -0.000000469 27 6 -0.000000048 0.000000592 -0.000000277 28 6 -0.000000040 0.000000173 -0.000000256 29 6 -0.000000156 0.000001085 -0.000000114 30 6 -0.000000137 0.000000843 -0.000000166 31 6 0.000000120 0.000001290 -0.000000153 32 1 0.000000135 -0.000000630 -0.000000731 33 1 -0.000000034 -0.000000554 0.000000513 34 1 -0.000000071 -0.000001077 0.000000423 35 1 0.000000079 0.000000763 -0.000000898 36 1 0.000000149 0.000000447 -0.000001109 37 1 0.000000262 0.000000257 -0.000001514 38 1 -0.000000100 0.000000645 0.000000638 39 1 -0.000000172 0.000000847 0.000000218 40 1 0.000000204 -0.000000984 -0.000000287 41 1 -0.000000119 0.000000935 0.000000161 42 1 -0.000000114 -0.000001291 0.000001278 43 1 0.000000313 -0.000001228 -0.000000786 44 1 -0.000000474 0.000000247 0.000002242 45 1 0.000000199 -0.000000545 -0.000000651 46 1 -0.000000059 0.000000928 -0.000000155 47 1 0.000000118 0.000000064 -0.000000415 48 1 -0.000000192 0.000001557 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002242 RMS 0.000000641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000682 RMS 0.000000102 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 Trust test= 0.00D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.24779806D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30948 0.69052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 -0.00000 0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 -0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 0.00000 0.00000 -0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 -0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 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D97 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14111 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 -0.00001 -0.00000 -0.00001 -3.13687 D102 0.01123 -0.00000 -0.00001 -0.00000 -0.00001 0.01122 D103 0.00382 -0.00000 -0.00001 -0.00000 -0.00001 0.00381 D104 -3.13127 -0.00000 -0.00001 0.00000 -0.00001 -3.13128 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00198 0.00000 0.00000 0.00000 0.00001 -0.00197 D107 -0.00311 0.00000 0.00000 -0.00000 0.00000 -0.00311 D108 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 0.00000 0.00000 -3.14046 D111 3.13322 0.00000 0.00001 -0.00000 0.00001 3.13323 D112 -0.00527 0.00000 0.00001 -0.00000 0.00001 -0.00527 D113 0.00057 -0.00000 -0.00000 0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D121 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.379151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798308 2.573596 2 9 0 -3.572317 -1.095908 1.759668 3 9 0 -7.055160 -1.116418 -1.391822 4 8 0 -0.881662 0.251773 -1.296566 5 7 0 -2.100871 2.061816 0.695096 6 7 0 1.546232 -1.029829 0.246296 7 7 0 -1.783334 2.763936 -0.428292 8 7 0 -3.431140 3.812772 0.715475 9 7 0 8.647350 1.037861 -1.643440 10 6 0 -1.568005 -0.225714 -0.156632 11 6 0 -0.895566 -1.586816 0.253540 12 6 0 -1.421193 0.808187 0.996137 13 6 0 -3.056805 -0.467984 -0.479440 14 6 0 -0.814542 -2.554455 -0.941470 15 6 0 0.474558 -1.415527 0.869727 16 6 0 -3.985485 -0.887742 0.477581 17 6 0 -3.549155 -0.280411 -1.777048 18 6 0 2.658457 -1.001095 1.070193 19 6 0 -5.327556 -1.112586 0.206108 20 6 0 -4.888651 -0.493086 -2.102008 21 6 0 -3.084938 2.704284 1.356076 22 6 0 2.416298 -1.385620 2.367689 23 6 0 -5.756777 -0.905732 -1.099514 24 6 0 3.951666 -0.572756 0.506309 25 6 0 -2.611870 3.799152 -0.368151 26 6 0 5.139255 -0.614026 1.258915 27 6 0 4.010812 -0.107278 -0.819307 28 6 0 6.345907 -0.201180 0.711869 29 6 0 5.213352 0.307440 -1.376602 30 6 0 6.392711 0.264622 -0.614114 31 6 0 7.636233 0.691112 -1.182594 32 1 0 -1.540982 -2.026091 1.019276 33 1 0 -0.359510 1.019343 1.139399 34 1 0 -1.841211 0.425659 1.925551 35 1 0 -0.158874 -2.148436 -1.712441 36 1 0 -1.805011 -2.721174 -1.371822 37 1 0 -0.415312 -3.518355 -0.614478 38 1 0 -1.052802 1.212445 -1.364473 39 1 0 -2.850146 0.033516 -2.542594 40 1 0 -6.007869 -1.435816 0.984264 41 1 0 -5.258284 -0.344637 -3.109977 42 1 0 -3.504676 2.338144 2.282327 43 1 0 3.104591 -1.445415 3.197567 44 1 0 -2.617187 4.566068 -1.130056 45 1 0 5.127251 -0.977132 2.280973 46 1 0 3.098142 -0.075150 -1.402097 47 1 0 7.255172 -0.238645 1.301741 48 1 0 5.246842 0.666003 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457569 0.000000 3 F 8.784485 4.697074 0.000000 4 O 4.674962 4.289107 6.324010 0.000000 5 N 5.155353 3.642759 6.245109 2.954563 0.000000 6 N 2.575860 5.337997 8.756419 3.149222 4.802192 7 N 6.021773 4.783934 6.616471 2.806755 1.362279 8 N 7.242194 5.020499 6.470791 4.819633 2.199063 9 N 9.388163 12.862908 15.851595 9.567671 11.047239 10 C 3.913736 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110371 6.392894 2.404877 3.867848 12 C 3.743285 2.972523 6.414674 2.420161 1.457454 13 C 5.060675 2.381941 4.152078 2.432487 2.948429 14 C 3.922590 4.126601 6.419975 2.829402 5.063887 15 C 1.768499 4.155882 7.867702 3.051565 4.330733 16 C 5.261360 1.363008 3.601370 3.752307 3.506990 17 C 6.304469 3.629592 3.624829 2.762173 3.700682 18 C 2.554217 6.269522 10.021436 4.438882 5.672153 19 C 6.561738 2.344076 2.353298 4.887278 4.552740 20 C 7.443154 4.124157 2.363614 4.154456 4.703512 21 C 6.040739 3.852516 6.157220 4.231518 1.348350 22 C 1.725421 6.026370 10.193866 5.194648 5.923445 23 C 7.528228 3.603187 1.347453 5.014519 5.039109 24 C 4.000363 7.645582 11.182517 5.224104 6.603772 25 C 7.163255 5.423254 6.704741 4.054561 2.099988 26 C 4.729097 8.739248 12.489299 6.597844 7.739345 27 C 4.998042 8.070462 11.126629 4.928793 6.659659 28 C 6.106560 10.013471 13.596021 7.515101 8.744684 29 C 6.318789 9.433639 12.350870 6.095794 7.801770 30 C 6.798241 10.333812 13.540950 7.306326 8.779799 31 C 8.226542 11.725270 14.803647 8.529979 10.010781 32 H 2.780859 2.353666 6.086630 3.314588 4.138786 33 H 3.351899 3.896300 7.469959 2.606863 2.077618 34 H 3.478412 2.310717 6.369319 3.366454 2.063602 35 H 4.396070 4.981461 6.980446 2.540941 5.224348 36 H 4.792160 3.946023 5.489965 3.113945 5.218877 37 H 3.806425 4.633735 7.103601 3.859610 5.974479 38 H 5.276014 4.629979 6.438374 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339904 3.893334 40 H 6.955260 2.578508 2.616222 5.859022 5.251826 41 H 8.399978 5.207719 2.603165 4.774828 5.498987 42 H 5.943778 3.474256 6.167601 4.903226 2.136897 43 H 2.457794 6.838919 11.153083 6.242427 6.757208 44 H 8.098452 6.428122 7.214900 4.653269 3.141503 45 H 4.459626 8.715983 12.724778 7.100426 7.999748 46 H 4.926663 7.452096 10.206561 3.994604 5.999548 47 H 6.805867 10.871022 14.588055 8.555687 9.653790 48 H 7.141062 9.908678 12.471248 6.240750 8.094114 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642138 12.615646 0.000000 10 C 3.241516 3.009681 4.532242 10.400034 0.000000 11 C 2.504529 4.492446 5.983149 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411325 1.555437 13 C 4.693646 3.474141 4.460137 11.857897 1.542538 14 C 3.050988 5.430211 7.080511 10.145191 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538373 4.359453 4.739064 12.953579 2.585482 17 C 5.533400 3.768994 4.793824 12.268269 2.560018 18 C 1.384441 6.012522 7.770606 6.883894 4.468702 19 C 6.874404 5.290690 5.302359 14.259848 3.879735 20 C 6.870978 4.801303 5.348174 13.630018 3.857805 21 C 6.051689 2.209457 1.326262 12.223774 3.629636 22 C 2.320325 6.532476 7.996600 7.796693 4.857186 23 C 7.427015 5.450253 5.564806 14.544838 4.347098 24 C 2.462242 6.700539 8.589669 5.409710 5.570161 25 C 6.402063 1.327313 1.358541 11.662809 4.163405 26 C 3.756076 7.885401 9.661446 4.843463 6.865997 27 C 2.839149 6.478341 8.550146 4.846444 5.619286 28 C 4.892882 8.727912 10.568939 3.518430 7.961464 29 C 4.227275 7.475780 9.559883 3.520946 6.910816 30 C 5.089623 8.551538 10.529255 2.596307 7.988912 31 C 6.487794 9.674390 11.654792 1.164033 9.306512 32 H 3.334805 5.009845 6.144698 10.967223 2.150546 33 H 2.937446 2.743819 4.173472 9.426986 2.165717 34 H 4.051310 3.318353 3.932517 11.096053 2.198730 35 H 2.827600 5.330977 7.220700 9.365193 2.846586 36 H 4.087760 5.565713 7.049366 11.111074 2.785709 37 H 3.283497 6.432210 8.037998 10.195573 3.518494 38 H 3.791747 1.953775 4.091989 9.705733 1.947464 39 H 5.313827 3.614354 5.023479 11.576252 2.721010 40 H 7.600912 6.122085 5.853158 15.093023 4.741137 41 H 7.618103 5.378656 5.937726 14.050932 4.728059 42 H 6.403150 3.239101 2.152896 12.836437 4.033929 43 H 3.363211 7.399818 8.747862 7.766865 5.879751 44 H 7.109322 2.106054 2.153127 11.815312 5.000952 45 H 4.119027 8.312154 9.931769 5.643786 7.164706 46 H 2.457038 5.730403 7.888699 5.664870 4.831851 47 H 5.859345 9.680036 11.443554 3.498817 8.942901 48 H 4.855042 7.596775 9.742360 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497874 0.000000 16 C 3.175925 3.117799 1.398045 3.853118 4.508251 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424160 2.458007 4.874753 5.847794 20 C 4.763358 4.828569 2.447246 4.711099 6.200493 21 C 4.941910 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091759 5.111415 2.804633 5.212385 6.554948 24 C 4.958616 5.569071 7.078230 5.360964 3.596194 25 C 5.686902 3.496407 4.291714 6.627775 6.184760 26 C 6.194851 6.717978 8.379655 6.637369 4.749029 27 C 5.235703 5.800052 7.084973 5.411806 4.131519 28 C 7.387082 7.837568 9.481635 7.716441 5.997691 29 C 6.600337 7.063839 8.354740 6.686949 5.520034 30 C 7.569652 7.996591 9.478829 7.745893 6.328445 31 C 8.946677 9.316520 10.778636 9.055796 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839057 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423141 2.761006 3.798057 3.772362 39 H 3.776801 3.894180 2.133264 3.661267 4.979691 40 H 5.166468 5.106201 3.433351 5.650703 6.483471 41 H 5.647084 5.736937 3.432412 5.415954 7.060477 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514321 7.241447 5.806996 3.512379 44 H 6.537301 4.480264 5.094924 7.347581 7.024066 45 H 6.384084 6.907988 8.652046 6.940965 4.881737 46 H 4.579954 5.191936 6.236104 4.654914 3.720348 47 H 8.327714 8.744630 10.467190 8.689951 6.895535 48 H 7.060016 7.484272 8.597891 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867358 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805967 4.352053 6.840917 4.573867 5.043302 22 C 6.693521 7.347582 1.374771 8.044517 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846113 1.474391 9.299758 9.217421 25 C 4.956718 4.416596 7.272382 5.641799 5.158807 26 C 9.162221 9.209606 2.517896 10.531435 10.576830 27 C 8.138293 7.622358 2.489575 9.448135 8.999701 28 C 10.356830 10.203589 3.790191 11.719906 11.585266 29 C 9.459654 8.791328 3.771811 10.753241 10.159602 30 C 10.498890 10.024478 4.287608 11.829376 11.404256 31 C 11.845391 11.243226 5.719866 13.162130 12.614292 32 H 2.750431 3.859998 4.323019 3.979180 4.826945 33 H 4.150021 4.513187 3.632503 5.486132 5.771246 34 H 2.901646 4.138218 4.797319 4.180584 5.133440 35 H 4.585684 3.871395 4.122718 5.609732 5.026205 36 H 3.396503 3.027140 5.370722 4.181596 3.873808 37 H 4.567149 4.653689 4.315411 5.530933 5.601406 38 H 4.050256 2.937791 4.959919 5.113318 4.262221 39 H 3.355468 1.083154 6.668385 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168397 8.976611 3.404551 1.083821 42 H 3.727549 4.830873 7.113648 4.420533 5.399411 43 H 7.614362 8.389062 2.218597 8.953251 9.637652 44 H 5.848143 4.977502 7.979149 6.432617 5.630212 45 H 9.289897 9.603801 2.749820 10.659569 10.943634 46 H 7.373688 6.661026 2.676362 8.640312 8.028288 47 H 11.289506 11.234507 4.665268 12.660538 12.614383 48 H 9.794309 8.868647 4.638838 11.035003 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118677 8.891060 0.000000 24 C 7.808642 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706248 7.934624 0.000000 26 C 8.868934 3.039610 11.152166 1.406588 9.066611 27 C 7.936425 3.785971 9.804175 1.406209 7.702185 28 C 9.889265 4.425659 12.257752 2.431607 9.869694 29 C 9.059470 4.970882 11.040484 2.431449 8.628043 30 C 9.982957 5.237013 12.215376 2.813405 9.676563 31 C 11.200055 6.645679 13.488126 4.245679 10.739965 32 H 4.987352 4.229478 4.849475 5.704779 6.083191 33 H 3.211531 3.872680 6.152166 4.639161 3.882418 34 H 2.657685 4.647860 5.123991 6.047190 4.151558 35 H 6.444109 4.884758 5.766846 4.929722 6.572527 36 H 6.206064 5.795437 4.357343 6.425138 6.646279 37 H 7.052036 4.632482 5.965929 5.385463 7.644046 38 H 3.708981 5.719583 5.165681 5.633069 3.180314 39 H 4.731569 7.338955 3.378339 7.478504 4.354881 40 H 5.081554 8.537153 2.164755 10.008279 6.384882 41 H 5.827948 9.486184 2.145993 9.897108 5.629574 42 H 1.080824 6.995116 5.199186 8.199062 3.155421 43 H 7.676025 1.079824 9.863063 2.953293 8.538018 44 H 3.141000 8.543581 6.308610 8.499119 1.081058 45 H 9.047006 2.742927 11.397143 2.166785 9.472315 46 H 7.318692 4.048892 8.898934 2.148982 6.977356 47 H 10.750891 5.085911 13.248466 3.414307 10.791239 48 H 9.363690 5.911744 11.191084 3.414182 8.700747 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737473 4.919911 6.828988 6.155798 7.016901 34 H 7.088883 6.485711 8.300292 7.790060 8.618196 35 H 6.265265 4.727610 7.209803 5.916496 7.067704 36 H 7.719047 6.400119 8.782346 7.643948 8.757382 37 H 6.542014 5.591778 7.647021 6.848313 7.788459 38 H 6.968482 5.261090 7.813477 6.331182 7.543014 39 H 8.871377 7.075471 9.757766 8.151967 9.444726 40 H 11.180749 10.266053 12.418305 11.598639 12.618267 41 H 11.281339 9.550898 12.218197 10.634141 11.930893 42 H 9.191313 8.490158 10.293128 9.670343 10.518894 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628238 8.115855 10.317771 8.917065 9.997344 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977624 2.631074 1.779307 0.000000 35 H 8.313090 3.063898 4.267092 4.763529 0.000000 36 H 10.040746 2.504037 4.731509 4.558129 1.775899 37 H 9.103282 2.482566 4.865172 4.903078 1.774249 38 H 8.706561 4.050764 2.605248 3.473453 3.495098 39 H 10.594630 4.317732 4.553262 4.597395 3.562726 40 H 13.977861 4.505855 6.160830 4.659630 6.480030 41 H 13.078844 5.804856 6.626887 6.134027 5.586661 42 H 11.782965 4.949539 3.596886 2.559688 6.876188 43 H 6.654798 5.163669 4.723460 5.438741 5.937392 44 H 10.961326 7.016723 4.777739 5.204023 7.174054 45 H 4.590679 6.867134 5.949257 7.117136 6.727736 46 H 4.607560 5.584862 4.428597 5.976726 3.873368 47 H 2.679847 8.980371 7.719602 9.141915 8.228042 48 H 2.681615 8.062942 6.639349 8.306966 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832117 0.000000 39 H 3.170384 4.718245 2.451181 0.000000 40 H 4.986712 6.178158 6.089543 4.956700 0.000000 41 H 4.538084 6.305107 4.812211 2.502809 4.302947 42 H 6.468258 7.227325 4.536301 5.386982 4.711020 43 H 6.827229 5.587350 6.720144 8.402117 9.377405 44 H 7.336347 8.394758 3.707970 4.753269 7.210387 45 H 8.027506 6.749923 7.501772 9.376944 11.219748 46 H 5.571649 4.982004 4.346223 6.057613 9.511339 47 H 9.767179 8.559481 8.845156 10.815287 13.320745 48 H 7.890377 7.263312 6.407474 8.122912 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532545 7.670423 0.000000 44 H 5.916968 4.170808 9.359754 0.000000 45 H 11.718436 9.246688 2.269491 10.116250 0.000000 46 H 8.533425 7.937013 4.799435 7.367489 4.300682 47 H 13.268800 11.107462 4.719933 11.245549 2.456075 48 H 10.577506 10.065093 6.354230 8.869349 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693692 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065383291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2077. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1642 1441. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2077. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1642 1441. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000348 -0.000001222 -0.000000828 2 9 -0.000000096 -0.000001219 0.000000072 3 9 0.000000068 0.000000015 -0.000000083 4 8 -0.000000407 0.000000205 0.000000293 5 7 0.000000083 -0.000000772 0.000001336 6 7 0.000000094 0.000000049 -0.000000443 7 7 -0.000000574 0.000000138 0.000001723 8 7 -0.000000135 -0.000000499 0.000001736 9 7 -0.000000211 0.000001502 0.000000079 10 6 0.000000053 -0.000000057 0.000000177 11 6 0.000000111 -0.000000177 -0.000000642 12 6 0.000000028 -0.000000450 0.000000520 13 6 0.000000116 -0.000000041 -0.000000406 14 6 0.000000232 0.000000377 -0.000001060 15 6 0.000000093 -0.000000377 -0.000000746 16 6 0.000000015 -0.000000528 -0.000000520 17 6 0.000000031 0.000000471 0.000000321 18 6 0.000000236 -0.000000395 -0.000000500 19 6 0.000000064 -0.000000581 -0.000000131 20 6 -0.000000020 0.000000508 0.000000101 21 6 -0.000000083 -0.000001023 0.000001215 22 6 0.000000216 -0.000000697 -0.000000745 23 6 -0.000000003 -0.000000044 -0.000000071 24 6 0.000000029 0.000000109 -0.000000448 25 6 -0.000000554 0.000000301 0.000001709 26 6 0.000000025 -0.000000120 -0.000000541 27 6 -0.000000080 0.000000717 -0.000000128 28 6 0.000000023 0.000000170 -0.000000211 29 6 -0.000000294 0.000001070 -0.000000130 30 6 -0.000000100 0.000000831 -0.000000145 31 6 0.000000136 0.000001312 -0.000000156 32 1 0.000000401 -0.000000589 -0.000000864 33 1 -0.000000049 -0.000000528 0.000000548 34 1 0.000000166 -0.000000957 0.000000231 35 1 0.000000108 0.000000763 -0.000000953 36 1 0.000000182 0.000000461 -0.000001081 37 1 0.000000291 0.000000207 -0.000001546 38 1 -0.000000294 0.000000415 0.000000674 39 1 -0.000000060 0.000000954 0.000000196 40 1 0.000000152 -0.000000990 -0.000000298 41 1 -0.000000151 0.000000926 0.000000159 42 1 -0.000000098 -0.000001371 0.000001319 43 1 0.000000268 -0.000001131 -0.000000791 44 1 -0.000000475 0.000000301 0.000002247 45 1 0.000000204 -0.000000584 -0.000000641 46 1 -0.000000052 0.000000915 -0.000000143 47 1 0.000000123 0.000000053 -0.000000440 48 1 -0.000000163 0.000001582 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000953 RMS 0.000000138 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.18D-11 DEPred=-4.38D-11 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.12199138D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75498 0.24502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 -0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 -0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 -0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 -0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 -0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 -0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04033 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 -0.00000 0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 -0.00000 0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 -0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 -0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.944419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798312 2.573603 2 9 0 -3.572336 -1.095905 1.759672 3 9 0 -7.055159 -1.116412 -1.391840 4 8 0 -0.881664 0.251760 -1.296561 5 7 0 -2.100863 2.061816 0.695095 6 7 0 1.546230 -1.029833 0.246301 7 7 0 -1.783321 2.763933 -0.428294 8 7 0 -3.431122 3.812780 0.715468 9 7 0 8.647338 1.037880 -1.643448 10 6 0 -1.568007 -0.225722 -0.156625 11 6 0 -0.895568 -1.586824 0.253550 12 6 0 -1.421192 0.808185 0.996141 13 6 0 -3.056807 -0.467990 -0.479436 14 6 0 -0.814544 -2.554464 -0.941460 15 6 0 0.474557 -1.415533 0.869734 16 6 0 -3.985494 -0.887742 0.477580 17 6 0 -3.549148 -0.280417 -1.777047 18 6 0 2.658456 -1.001097 1.070196 19 6 0 -5.327564 -1.112583 0.206101 20 6 0 -4.888643 -0.493089 -2.102014 21 6 0 -3.084929 2.704290 1.356070 22 6 0 2.416300 -1.385618 2.367692 23 6 0 -5.756777 -0.905730 -1.099525 24 6 0 3.951663 -0.572755 0.506308 25 6 0 -2.611851 3.799154 -0.368157 26 6 0 5.139257 -0.614042 1.258906 27 6 0 4.010802 -0.107257 -0.819301 28 6 0 6.345906 -0.201191 0.711859 29 6 0 5.213339 0.307465 -1.376597 30 6 0 6.392703 0.264632 -0.614118 31 6 0 7.636223 0.691126 -1.182600 32 1 0 -1.540982 -2.026098 1.019287 33 1 0 -0.359508 1.019336 1.139403 34 1 0 -1.841212 0.425662 1.925555 35 1 0 -0.158879 -2.148444 -1.712433 36 1 0 -1.805013 -2.721186 -1.371809 37 1 0 -0.415312 -3.518362 -0.614467 38 1 0 -1.052803 1.212431 -1.364471 39 1 0 -2.850134 0.033507 -2.542589 40 1 0 -6.007882 -1.435808 0.984253 41 1 0 -5.258270 -0.344640 -3.109986 42 1 0 -3.504671 2.338154 2.282321 43 1 0 3.104594 -1.445407 3.197570 44 1 0 -2.617161 4.566070 -1.130062 45 1 0 5.127259 -0.977166 2.280958 46 1 0 3.098128 -0.075117 -1.402084 47 1 0 7.255175 -0.238669 1.301723 48 1 0 5.246824 0.666044 -2.399647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457592 0.000000 3 F 8.784499 4.697073 0.000000 4 O 4.674961 4.289112 6.324003 0.000000 5 N 5.155357 3.642768 6.245116 2.954563 0.000000 6 N 2.575860 5.338012 8.756419 3.149217 4.802187 7 N 6.021773 4.783945 6.616478 2.806758 1.362279 8 N 7.242199 5.020507 6.470805 4.819633 2.199063 9 N 9.388163 12.862920 15.851583 9.567664 11.047219 10 C 3.913737 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110385 6.392898 2.404875 3.867851 12 C 3.743288 2.972534 6.414679 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948435 14 C 3.922589 4.126611 6.419977 2.829398 5.063888 15 C 1.768499 4.155899 7.867707 3.051562 4.330733 16 C 5.261374 1.363008 3.601369 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762164 3.700685 18 C 2.554216 6.269540 10.021438 4.438877 5.672147 19 C 6.561754 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703517 21 C 6.040745 3.852524 6.157231 4.231517 1.348350 22 C 1.725421 6.026391 10.193875 5.194644 5.923441 23 C 7.528240 3.603187 1.347453 5.014512 5.039116 24 C 4.000362 7.645598 11.182515 5.224099 6.603762 25 C 7.163257 5.423264 6.704752 4.054564 2.099989 26 C 4.729097 8.739269 12.489300 6.597842 7.739344 27 C 4.998041 8.070471 11.126620 4.928782 6.659634 28 C 6.106560 10.013489 13.596018 7.515097 8.744679 29 C 6.318788 9.433648 12.350858 6.095783 7.801744 30 C 6.798241 10.333825 13.540942 7.306320 8.779782 31 C 8.226542 11.725282 14.803637 8.529972 10.010763 32 H 2.780860 2.353684 6.086642 3.314587 4.138793 33 H 3.351898 3.896312 7.469963 2.606864 2.077617 34 H 3.478419 2.310731 6.369328 3.366453 2.063602 35 H 4.396070 4.981470 6.980440 2.540934 5.224345 36 H 4.792160 3.946028 5.489966 3.113943 5.218881 37 H 3.806425 4.633750 7.103607 3.859606 5.974481 38 H 5.276014 4.629982 6.438364 0.978157 2.462051 39 H 6.520609 4.506284 4.508743 2.339892 3.893332 40 H 6.955281 2.578506 2.616222 5.859019 5.251836 41 H 8.399981 5.207719 2.603164 4.774818 5.498990 42 H 5.943787 3.474263 6.167613 4.903224 2.136897 43 H 2.457794 6.838940 11.153093 6.242422 6.757202 44 H 8.098453 6.428132 7.214911 4.653272 3.141504 45 H 4.459626 8.716008 12.724784 7.100426 7.999757 46 H 4.926662 7.452100 10.206548 3.994587 5.999512 47 H 6.805867 10.871043 14.588055 8.555685 9.653791 48 H 7.141062 9.908682 12.471231 6.240737 8.094079 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960248 2.263519 0.000000 9 N 7.633632 10.642110 12.615616 0.000000 10 C 3.241514 3.009685 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570177 2.446447 3.625768 10.411315 1.555438 13 C 4.693645 3.474149 4.460145 11.857891 1.542538 14 C 3.050988 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359462 4.739074 12.953580 2.585484 17 C 5.533393 3.768999 4.793831 12.268253 2.560016 18 C 1.384441 6.012512 7.770599 6.883894 4.468700 19 C 6.874409 5.290699 5.302371 14.259846 3.879737 20 C 6.870973 4.801308 5.348184 13.630001 3.857804 21 C 6.051685 2.209456 1.326262 12.223753 3.629638 22 C 2.320325 6.532467 7.996595 7.796693 4.857184 23 C 7.427015 5.450260 5.564818 14.544827 4.347098 24 C 2.462241 6.700523 8.589655 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662776 4.163410 26 C 3.756075 7.885394 9.661443 4.843463 6.865997 27 C 2.839149 6.478308 8.550113 4.846445 5.619277 28 C 4.892882 8.727901 10.568930 3.518430 7.961463 29 C 4.227275 7.475745 9.559847 3.520947 6.910808 30 C 5.089623 8.551514 10.529230 2.596307 7.988908 31 C 6.487795 9.674364 11.654764 1.164033 9.306508 32 H 3.334805 5.009852 6.144707 10.967223 2.150547 33 H 2.937442 2.743818 4.173472 9.426976 2.165717 34 H 4.051311 3.318354 3.932518 11.096047 2.198731 35 H 2.827600 5.330974 7.220697 9.365195 2.846584 36 H 4.087760 5.565718 7.049373 11.111076 2.785710 37 H 3.283495 6.432212 8.038003 10.195576 3.518495 38 H 3.791742 1.953776 4.091987 9.705722 1.947463 39 H 5.313814 3.614355 5.023483 11.576230 2.721006 40 H 7.600921 6.122094 5.853171 15.093026 4.741139 41 H 7.618095 5.378659 5.937736 14.050909 4.728057 42 H 6.403149 3.239100 2.152896 12.836421 4.033930 43 H 3.363211 7.399807 8.747854 7.766864 5.879749 44 H 7.109313 2.106054 2.153127 11.815271 5.000957 45 H 4.119026 8.312158 9.931779 5.643787 7.164709 46 H 2.457040 5.730359 7.888655 5.664870 4.831838 47 H 5.859344 9.680030 11.443552 3.498818 8.942902 48 H 4.855043 7.596730 9.742312 3.503369 7.229683 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175933 3.117806 1.398046 3.853123 4.508260 17 C 3.587689 3.661123 1.400493 3.653431 4.948146 18 C 3.693382 4.463464 5.945568 4.303654 2.231895 19 C 4.457549 4.424167 2.458007 4.874758 5.847803 20 C 4.763359 4.828570 2.447246 4.711097 6.200493 21 C 4.941913 2.548095 3.665137 6.171530 5.466206 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091763 5.111420 2.804633 5.212386 6.554953 24 C 4.958615 5.569066 7.078228 5.360964 3.596194 25 C 5.686906 3.496409 4.291723 6.627778 6.184759 26 C 6.194849 6.717981 8.379655 6.637364 4.749028 27 C 5.235703 5.800036 7.084965 5.411812 4.131519 28 C 7.387082 7.837568 9.481634 7.716437 5.997690 29 C 6.600337 7.063823 8.354731 6.686954 5.520034 30 C 7.569652 7.996583 9.478824 7.745893 6.328445 31 C 8.946678 9.316511 10.778630 9.055798 7.742063 32 H 1.093561 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839061 4.260865 3.141265 35 H 2.173296 4.203743 3.569621 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237058 2.423141 2.761002 3.798053 3.772360 39 H 3.776797 3.894176 2.133264 3.661261 4.979683 40 H 5.166478 5.106209 3.433352 5.650710 6.483483 41 H 5.647084 5.736937 3.432412 5.415951 7.060474 42 H 5.131158 2.887205 3.962616 6.447267 5.649764 43 H 4.968757 5.514318 7.241448 5.806997 3.512379 44 H 6.537305 4.480266 5.094935 7.347584 7.024064 45 H 6.384082 6.907998 8.652049 6.940956 4.881736 46 H 4.579954 5.191912 6.236092 4.654926 3.720348 47 H 8.327713 8.744634 10.467191 8.689945 6.895535 48 H 7.060017 7.484251 8.597879 7.016991 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867352 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805976 4.352057 6.840913 4.573877 5.043308 22 C 6.693532 7.347578 1.374770 8.044530 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846103 1.474391 9.299763 9.217413 25 C 4.956729 4.416604 7.272372 5.641811 5.158817 26 C 9.162230 9.209599 2.517896 10.531443 10.576824 27 C 8.138292 7.622342 2.489575 9.448132 8.999685 28 C 10.356837 10.203580 3.790191 11.719912 11.585257 29 C 9.459652 8.791311 3.771811 10.753237 10.159584 30 C 10.498892 10.024464 4.287608 11.829376 11.404242 31 C 11.845393 11.243211 5.719867 13.162129 12.614276 32 H 2.750444 3.860003 4.323019 3.979194 4.826953 33 H 4.150028 4.513186 3.632498 5.486138 5.771246 34 H 2.901656 4.138220 4.797321 4.180595 5.133445 35 H 4.585686 3.871386 4.122717 5.609732 5.026196 36 H 3.396506 3.027140 5.370721 4.181598 3.873808 37 H 4.567158 4.653688 4.315410 5.530943 5.601408 38 H 4.050254 2.937780 4.959914 5.113312 4.262210 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677660 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727557 4.830876 7.113647 4.420544 5.399417 43 H 7.614373 8.389059 2.218597 8.953265 9.637652 44 H 5.848154 4.977512 7.979136 6.432628 5.630222 45 H 9.289910 9.603796 2.749819 10.659582 10.943631 46 H 7.373682 6.661008 2.676362 8.640305 8.028269 47 H 11.289515 11.234499 4.665268 12.660546 12.614376 48 H 9.794303 8.868627 4.638838 11.034995 10.205874 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808632 2.546141 9.845982 0.000000 25 C 2.096542 7.723279 5.706259 7.934607 0.000000 26 C 8.868935 3.039611 11.152167 1.406588 9.066604 27 C 7.936399 3.785970 9.804166 1.406209 7.702149 28 C 9.889261 4.425659 12.257750 2.431607 9.869681 29 C 9.059442 4.970881 11.040473 2.431449 8.628003 30 C 9.982940 5.237013 12.215368 2.813405 9.676535 31 C 11.200035 6.645678 13.488117 4.245679 10.739933 32 H 4.987360 4.229479 4.849486 5.704778 6.083199 33 H 3.211532 3.872675 6.152170 4.639154 3.882418 34 H 2.657685 4.647863 5.123999 6.047189 4.151560 35 H 6.444107 4.884759 5.766842 4.929722 6.572524 36 H 6.206069 5.795437 4.357345 6.425138 6.646287 37 H 7.052040 4.632483 5.965935 5.385463 7.644050 38 H 3.708978 5.719579 5.165672 5.633062 3.180315 39 H 4.731570 7.338945 3.378339 7.478487 4.354885 40 H 5.081566 8.537170 2.164755 10.008288 6.384894 41 H 5.827953 9.486180 2.145993 9.897095 5.629582 42 H 1.080824 6.995118 5.199197 8.199057 3.155421 43 H 7.676021 1.079824 9.863071 2.953293 8.538007 44 H 3.141001 8.543571 6.308622 8.499098 1.081058 45 H 9.047020 2.742928 11.397149 2.166785 9.472320 46 H 7.318655 4.048891 8.898921 2.148982 6.977309 47 H 10.750894 5.085911 13.248466 3.414307 10.791233 48 H 9.363652 5.911743 11.191069 3.414182 8.700695 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832050 6.155051 8.101099 7.537017 8.417767 33 H 5.737475 4.919892 6.828987 6.155781 7.016891 34 H 7.088889 6.485700 8.300296 7.790049 8.618191 35 H 6.265260 4.727617 7.209799 5.916502 7.067705 36 H 7.719042 6.400124 8.782342 7.643953 8.757383 37 H 6.542006 5.591786 7.647015 6.848321 7.788460 38 H 6.968481 5.261073 7.813474 6.331165 7.543004 39 H 8.871362 7.075449 9.757750 8.151944 9.444705 40 H 11.180762 10.266055 12.418316 11.598638 12.618272 41 H 11.281328 9.550879 12.218183 10.634118 11.930873 42 H 9.191319 8.490137 10.293129 9.670320 10.518882 43 H 2.930775 4.329793 4.270005 5.333139 5.316471 44 H 9.628227 8.115815 10.317753 8.917019 9.997310 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977619 2.631081 1.779306 0.000000 35 H 8.313091 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731509 4.558132 1.775899 37 H 9.103284 2.482567 4.865170 4.903084 1.774250 38 H 8.706550 4.050764 2.605250 3.473452 3.495091 39 H 10.594608 4.317733 4.553257 4.597393 3.562714 40 H 13.977865 4.505870 6.160839 4.659642 6.480031 41 H 13.078822 5.804862 6.626886 6.134030 5.586650 42 H 11.782950 4.949548 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723453 5.438742 5.937393 44 H 10.961288 7.016732 4.777739 5.204025 7.174051 45 H 4.590679 6.867132 5.949267 7.117149 6.727727 46 H 4.607560 5.584863 4.428570 5.976708 3.873382 47 H 2.679847 8.980370 7.719606 9.141923 8.228036 48 H 2.681615 8.062943 6.639326 8.306949 6.133125 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832112 0.000000 39 H 3.170384 4.718240 2.451168 0.000000 40 H 4.986715 6.178170 6.089539 4.956700 0.000000 41 H 4.538084 6.305107 4.812198 2.502809 4.302947 42 H 6.468263 7.227331 4.536298 5.386982 4.711033 43 H 6.827230 5.587352 6.720139 8.402107 9.377424 44 H 7.336356 8.394761 3.707972 4.753276 7.210399 45 H 8.027497 6.749908 7.501777 9.376933 11.219767 46 H 5.571659 4.982021 4.346197 6.057588 9.511335 47 H 9.767174 8.559471 8.845156 10.815271 13.320759 48 H 7.890385 7.263326 6.407451 8.122885 11.938885 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532542 7.670424 0.000000 44 H 5.916978 4.170808 9.359740 0.000000 45 H 11.718429 9.246706 2.269494 10.116252 0.000000 46 H 8.533402 7.936982 4.799433 7.367438 4.300682 47 H 13.268788 11.107470 4.719934 11.245538 2.456075 48 H 10.577479 10.065061 6.354228 8.869290 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307218 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060740819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2865 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000001038 -0.000000808 2 9 0.000000352 -0.000001056 -0.000000479 3 9 -0.000000010 -0.000000016 -0.000000113 4 8 0.000000082 0.000000706 0.000000140 5 7 -0.000000310 -0.000000315 0.000000889 6 7 0.000000109 0.000000020 -0.000000540 7 7 -0.000000095 -0.000000053 0.000001184 8 7 -0.000000433 -0.000000698 0.000002067 9 7 -0.000000169 0.000001516 0.000000066 10 6 -0.000000021 -0.000000083 -0.000000075 11 6 0.000000137 -0.000000164 -0.000000585 12 6 -0.000000051 -0.000000667 0.000000468 13 6 -0.000000071 -0.000000077 0.000000230 14 6 0.000000138 0.000000311 -0.000001081 15 6 0.000000183 -0.000000354 -0.000000550 16 6 0.000000161 -0.000000595 0.000000042 17 6 -0.000000127 0.000000488 -0.000000017 18 6 0.000000090 -0.000000157 -0.000000544 19 6 0.000000127 -0.000000569 -0.000000215 20 6 -0.000000089 0.000000517 0.000000044 21 6 -0.000000224 -0.000000827 0.000001559 22 6 0.000000239 -0.000000958 -0.000000694 23 6 0.000000011 -0.000000010 -0.000000065 24 6 0.000000088 0.000000132 -0.000000406 25 6 -0.000000244 -0.000000319 0.000002025 26 6 0.000000147 -0.000000110 -0.000000489 27 6 -0.000000005 0.000000725 -0.000000237 28 6 0.000000067 0.000000283 -0.000000446 29 6 -0.000000014 0.000001088 -0.000000075 30 6 -0.000000067 0.000000843 -0.000000159 31 6 -0.000000266 0.000001165 0.000000020 32 1 0.000000128 -0.000000596 -0.000000754 33 1 -0.000000049 -0.000000569 0.000000506 34 1 -0.000000014 -0.000001084 0.000000378 35 1 0.000000089 0.000000754 -0.000000899 36 1 0.000000155 0.000000452 -0.000001102 37 1 0.000000263 0.000000251 -0.000001513 38 1 -0.000000109 0.000000586 0.000000615 39 1 -0.000000192 0.000000855 0.000000210 40 1 0.000000180 -0.000000982 -0.000000300 41 1 -0.000000133 0.000000938 0.000000149 42 1 -0.000000109 -0.000001333 0.000001258 43 1 0.000000288 -0.000001196 -0.000000760 44 1 -0.000000472 0.000000258 0.000002232 45 1 0.000000197 -0.000000556 -0.000000671 46 1 -0.000000083 0.000000900 -0.000000161 47 1 0.000000057 0.000000066 -0.000000440 48 1 -0.000000196 0.000001530 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000087 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 5.55D-11 DEPred=-1.94D-11 R=-2.85D+00 Trust test=-2.85D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.76368449D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 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0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D86 -3.13663 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D87 3.13838 -0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05832 -0.00000 0.00000 -0.00004 -0.00004 -3.05836 D90 0.08420 -0.00000 0.00000 -0.00004 -0.00004 0.08416 D91 0.08756 -0.00000 0.00000 -0.00004 -0.00004 0.08752 D92 -3.05311 -0.00000 0.00000 -0.00004 -0.00004 -3.05315 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01122 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00311 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 -0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.226334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798318 2.573593 2 9 0 -3.572320 -1.095911 1.759668 3 9 0 -7.055161 -1.116411 -1.391824 4 8 0 -0.881663 0.251773 -1.296566 5 7 0 -2.100868 2.061815 0.695099 6 7 0 1.546232 -1.029829 0.246295 7 7 0 -1.783331 2.763936 -0.428288 8 7 0 -3.431135 3.812773 0.715481 9 7 0 8.647349 1.037864 -1.643441 10 6 0 -1.568006 -0.225716 -0.156632 11 6 0 -0.895567 -1.586818 0.253538 12 6 0 -1.421192 0.808185 0.996139 13 6 0 -3.056806 -0.467984 -0.479439 14 6 0 -0.814543 -2.554455 -0.941474 15 6 0 0.474558 -1.415530 0.869725 16 6 0 -3.985487 -0.887743 0.477580 17 6 0 -3.549155 -0.280407 -1.777048 18 6 0 2.658457 -1.001097 1.070192 19 6 0 -5.327558 -1.112585 0.206107 20 6 0 -4.888651 -0.493080 -2.102008 21 6 0 -3.084935 2.704282 1.356080 22 6 0 2.416299 -1.385627 2.367686 23 6 0 -5.756778 -0.905728 -1.099515 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611865 3.799153 -0.368145 26 6 0 5.139251 -0.614003 1.258922 27 6 0 4.010815 -0.107299 -0.819315 28 6 0 6.345902 -0.201157 0.711876 29 6 0 5.213354 0.307419 -1.376610 30 6 0 6.392710 0.264624 -0.614115 31 6 0 7.636232 0.691114 -1.182595 32 1 0 -1.540982 -2.026095 1.019274 33 1 0 -0.359509 1.019339 1.139401 34 1 0 -1.841210 0.425656 1.925552 35 1 0 -0.158875 -2.148435 -1.712445 36 1 0 -1.805012 -2.721173 -1.371825 37 1 0 -0.415314 -3.518356 -0.614484 38 1 0 -1.052802 1.212445 -1.364470 39 1 0 -2.850146 0.033521 -2.542592 40 1 0 -6.007871 -1.435815 0.984261 41 1 0 -5.258284 -0.344628 -3.109977 42 1 0 -3.504673 2.338142 2.282331 43 1 0 3.104592 -1.445427 3.197564 44 1 0 -2.617181 4.566071 -1.130048 45 1 0 5.127244 -0.977090 2.280987 46 1 0 3.098148 -0.075187 -1.402110 47 1 0 7.255163 -0.238603 1.301754 48 1 0 5.246848 0.665966 -2.399671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457573 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674963 4.289108 6.324008 0.000000 5 N 5.155356 3.642761 6.245109 2.954563 0.000000 6 N 2.575860 5.337999 8.756420 3.149222 4.802190 7 N 6.021775 4.783937 6.616471 2.806756 1.362279 8 N 7.242198 5.020502 6.470793 4.819633 2.199063 9 N 9.388164 12.862910 15.851594 9.567671 11.047236 10 C 3.913737 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110374 6.392895 2.404877 3.867849 12 C 3.743288 2.972526 6.414674 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948430 14 C 3.922588 4.126603 6.419977 2.829401 5.063887 15 C 1.768499 4.155885 7.867703 3.051566 4.330733 16 C 5.261363 1.363008 3.601370 3.752307 3.506992 17 C 6.304470 3.629592 3.624829 2.762171 3.700682 18 C 2.554216 6.269525 10.021437 4.438882 5.672151 19 C 6.561741 2.344076 2.353298 4.887277 4.552741 20 C 7.443156 4.124157 2.363614 4.154454 4.703512 21 C 6.040742 3.852519 6.157221 4.231517 1.348350 22 C 1.725421 6.026373 10.193868 5.194648 5.923445 23 C 7.528231 3.603187 1.347453 5.014517 5.039110 24 C 4.000363 7.645584 11.182517 5.224104 6.603769 25 C 7.163258 5.423257 6.704742 4.054562 2.099988 26 C 4.729097 8.739247 12.489298 6.597840 7.739330 27 C 4.998042 8.070468 11.126631 4.928798 6.659668 28 C 6.106560 10.013470 13.596019 7.515097 8.744670 29 C 6.318789 9.433645 12.350871 6.095797 7.801778 30 C 6.798241 10.333814 13.540950 7.306326 8.779795 31 C 8.226543 11.725272 14.803647 8.529979 10.010778 32 H 2.780858 2.353669 6.086632 3.314588 4.138788 33 H 3.351901 3.896302 7.469960 2.606864 2.077618 34 H 3.478415 2.310720 6.369320 3.366454 2.063602 35 H 4.396069 4.981463 6.980446 2.540940 5.224348 36 H 4.792159 3.946024 5.489966 3.113944 5.218878 37 H 3.806424 4.633737 7.103603 3.859609 5.974479 38 H 5.276016 4.629980 6.438372 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339901 3.893332 40 H 6.955264 2.578507 2.616222 5.859021 5.251828 41 H 8.399979 5.207719 2.603164 4.774826 5.498986 42 H 5.943782 3.474259 6.167602 4.903226 2.136897 43 H 2.457793 6.838922 11.153085 6.242428 6.757210 44 H 8.098455 6.428125 7.214901 4.653270 3.141503 45 H 4.459626 8.715980 12.724777 7.100419 7.999724 46 H 4.926664 7.452105 10.206564 3.994614 5.999570 47 H 6.805867 10.871019 14.588053 8.555681 9.653771 48 H 7.141063 9.908685 12.471249 6.240757 8.094130 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642134 12.615641 0.000000 10 C 3.241515 3.009681 4.532242 10.400034 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570177 2.446446 3.625767 10.411323 1.555437 13 C 4.693646 3.474143 4.460139 11.857897 1.542538 14 C 3.050990 5.430211 7.080511 10.145192 2.570352 15 C 1.298427 4.924515 6.527893 8.895485 2.577040 16 C 5.538374 4.359455 4.739066 12.953580 2.585482 17 C 5.533400 3.768993 4.793824 12.268267 2.560018 18 C 1.384441 6.012520 7.770604 6.883894 4.468702 19 C 6.874405 5.290692 5.302361 14.259848 3.879736 20 C 6.870978 4.801302 5.348174 13.630017 3.857805 21 C 6.051687 2.209457 1.326262 12.223771 3.629637 22 C 2.320325 6.532475 7.996600 7.796694 4.857186 23 C 7.427016 5.450254 5.564807 14.544837 4.347098 24 C 2.462242 6.700534 8.589665 5.409710 5.570161 25 C 6.402060 1.327313 1.358541 11.662804 4.163406 26 C 3.756077 7.885385 9.661427 4.843463 6.865992 27 C 2.839148 6.478350 8.550157 4.846445 5.619290 28 C 4.892883 8.727897 10.568921 3.518430 7.961460 29 C 4.227274 7.475788 9.559892 3.520947 6.910819 30 C 5.089623 8.551534 10.529250 2.596307 7.988912 31 C 6.487794 9.674386 11.654787 1.164033 9.306512 32 H 3.334805 5.009847 6.144700 10.967222 2.150546 33 H 2.937443 2.743818 4.173472 9.426984 2.165717 34 H 4.051309 3.318353 3.932517 11.096053 2.198730 35 H 2.827602 5.330976 7.220700 9.365193 2.846586 36 H 4.087761 5.565713 7.049367 11.111075 2.785709 37 H 3.283499 6.432210 8.037999 10.195574 3.518495 38 H 3.791746 1.953775 4.091989 9.705732 1.947464 39 H 5.313825 3.614352 5.023478 11.576250 2.721009 40 H 7.600913 6.122087 5.853161 15.093024 4.741137 41 H 7.618103 5.378655 5.937726 14.050930 4.728059 42 H 6.403149 3.239101 2.152896 12.836435 4.033930 43 H 3.363211 7.399819 8.747863 7.766866 5.879752 44 H 7.109320 2.106054 2.153127 11.815306 5.000953 45 H 4.119029 8.312129 9.931739 5.643786 7.164699 46 H 2.457036 5.730427 7.888724 5.664870 4.831860 47 H 5.859346 9.680014 11.443528 3.498818 8.942895 48 H 4.855041 7.596792 9.742379 3.503369 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175926 3.117801 1.398045 3.853119 4.508252 17 C 3.587690 3.661123 1.400493 3.653434 4.948149 18 C 3.693383 4.463465 5.945569 4.303655 2.231895 19 C 4.457543 4.424161 2.458007 4.874755 5.847796 20 C 4.763358 4.828568 2.447246 4.711100 6.200494 21 C 4.941910 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628206 6.237232 4.770224 2.452578 23 C 5.091760 5.111416 2.804633 5.212386 6.554949 24 C 4.958616 5.569069 7.078230 5.360965 3.596195 25 C 5.686902 3.496407 4.291715 6.627775 6.184760 26 C 6.194852 6.717967 8.379652 6.637376 4.749029 27 C 5.235702 5.800059 7.084976 5.411800 4.131518 28 C 7.387083 7.837559 9.481632 7.716447 5.997691 29 C 6.600336 7.063845 8.354742 6.686944 5.520033 30 C 7.569652 7.996589 9.478829 7.745893 6.328445 31 C 8.946678 9.316519 10.778636 9.055797 7.742063 32 H 1.093561 2.836904 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782072 1.089290 2.839058 4.260862 3.141261 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761006 3.798056 3.772362 39 H 3.776801 3.894179 2.133264 3.661267 4.979690 40 H 5.166470 5.106202 3.433351 5.650705 6.483473 41 H 5.647085 5.736936 3.432412 5.415955 7.060477 42 H 5.131155 2.887205 3.962613 6.447265 5.649761 43 H 4.968757 5.514323 7.241448 5.806995 3.512379 44 H 6.537302 4.480264 5.094926 7.347581 7.024066 45 H 6.384087 6.907971 8.652041 6.940978 4.881739 46 H 4.579952 5.191954 6.236110 4.654901 3.720347 47 H 8.327715 8.744616 10.467186 8.689960 6.895536 48 H 7.060015 7.484284 8.597895 7.016973 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867358 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202424 2.429777 0.000000 21 C 3.805969 4.352052 6.840915 4.573869 5.043301 22 C 6.693523 7.347582 1.374771 8.044519 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846112 1.474391 9.299759 9.217421 25 C 4.956720 4.416597 7.272379 5.641801 5.158808 26 C 9.162219 9.209603 2.517896 10.531433 10.576828 27 C 8.138297 7.622359 2.489575 9.448138 8.999701 28 C 10.356828 10.203586 3.790191 11.719905 11.585264 29 C 9.459657 8.791329 3.771811 10.753243 10.159602 30 C 10.498891 10.024477 4.287608 11.829376 11.404255 31 C 11.845392 11.243225 5.719867 13.162130 12.614290 32 H 2.750433 3.860000 4.323019 3.979183 4.826947 33 H 4.150022 4.513187 3.632501 5.486133 5.771246 34 H 2.901648 4.138217 4.797319 4.180586 5.133440 35 H 4.585685 3.871395 4.122719 5.609733 5.026205 36 H 3.396504 3.027141 5.370723 4.181597 3.873809 37 H 4.567151 4.653690 4.315413 5.530935 5.601408 38 H 4.050257 2.937789 4.959918 5.113317 4.262219 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168397 8.976611 3.404551 1.083821 42 H 3.727551 4.830873 7.113647 4.420535 5.399411 43 H 7.614364 8.389062 2.218597 8.953253 9.637653 44 H 5.848146 4.977502 7.979146 6.432619 5.630212 45 H 9.289894 9.603796 2.749820 10.659567 10.943631 46 H 7.373694 6.661031 2.676363 8.640317 8.028291 47 H 11.289502 11.234503 4.665269 12.660536 12.614380 48 H 9.794314 8.868650 4.638838 11.035007 10.205897 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118678 8.891062 0.000000 24 C 7.808638 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706249 7.934619 0.000000 26 C 8.868917 3.039610 11.152165 1.406588 9.066592 27 C 7.936435 3.785972 9.804177 1.406209 7.702195 28 C 9.889250 4.425659 12.257750 2.431607 9.869677 29 C 9.059479 4.970883 11.040486 2.431449 8.628051 30 C 9.982953 5.237013 12.215375 2.813405 9.676557 31 C 11.200051 6.645679 13.488125 4.245679 10.739960 32 H 4.987354 4.229478 4.849477 5.704778 6.083192 33 H 3.211531 3.872680 6.152166 4.639158 3.882418 34 H 2.657685 4.647861 5.123991 6.047188 4.151558 35 H 6.444108 4.884758 5.766847 4.929723 6.572526 36 H 6.206065 5.795437 4.357345 6.425139 6.646280 37 H 7.052037 4.632482 5.965931 5.385465 7.644047 38 H 3.708981 5.719583 5.165680 5.633067 3.180315 39 H 4.731568 7.338954 3.378339 7.478502 4.354880 40 H 5.081556 8.537155 2.164755 10.008280 6.384885 41 H 5.827947 9.486184 2.145993 9.897107 5.629573 42 H 1.080824 6.995116 5.199188 8.199059 3.155421 43 H 7.676027 1.079824 9.863064 2.953294 8.538019 44 H 3.141000 8.543581 6.308612 8.499114 1.081058 45 H 9.046980 2.742926 11.397141 2.166785 9.472286 46 H 7.318715 4.048893 8.898937 2.148982 6.977381 47 H 10.750868 5.085911 13.248463 3.414307 10.791214 48 H 9.363707 5.911745 11.191087 3.414182 8.700766 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737460 4.919920 6.828976 6.155806 7.016898 34 H 7.088873 6.485718 8.300284 7.790066 8.618194 35 H 6.265273 4.727604 7.209809 5.916490 7.067704 36 H 7.719053 6.400114 8.782351 7.643943 8.757383 37 H 6.542026 5.591769 7.647030 6.848306 7.788460 38 H 6.968473 5.261097 7.813470 6.331188 7.543013 39 H 8.871373 7.075472 9.757762 8.151967 9.444724 40 H 11.180749 10.266057 12.418304 11.598641 12.618269 41 H 11.281337 9.550898 12.218194 10.634140 11.930891 42 H 9.191297 8.490168 10.293114 9.670351 10.518891 43 H 2.930773 4.329797 4.270005 5.333142 5.316473 44 H 9.628218 8.115866 10.317752 8.917073 9.997338 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332543 3.268788 0.000000 34 H 9.977623 2.631075 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763530 0.000000 36 H 10.040747 2.504037 4.731508 4.558129 1.775899 37 H 9.103283 2.482566 4.865172 4.903080 1.774250 38 H 8.706559 4.050765 2.605248 3.473453 3.495097 39 H 10.594627 4.317732 4.553261 4.597394 3.562725 40 H 13.977863 4.505858 6.160832 4.659632 6.480031 41 H 13.078842 5.804858 6.626886 6.134027 5.586661 42 H 11.782962 4.949541 3.596886 2.559688 6.876189 43 H 6.654800 5.163669 4.723462 5.438742 5.937391 44 H 10.961320 7.016725 4.777739 5.204023 7.174053 45 H 4.590678 6.867137 5.949235 7.117119 6.727749 46 H 4.607560 5.584860 4.428618 5.976742 3.873353 47 H 2.679847 8.980372 7.719586 9.141902 8.228051 48 H 2.681615 8.062940 6.639363 8.306977 6.133105 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832116 0.000000 39 H 3.170385 4.718245 2.451178 0.000000 40 H 4.986714 6.178160 6.089543 4.956700 0.000000 41 H 4.538086 6.305108 4.812208 2.502809 4.302947 42 H 6.468259 7.227326 4.536301 5.386981 4.711023 43 H 6.827229 5.587349 6.720146 8.402117 9.377408 44 H 7.336348 8.394759 3.707970 4.753268 7.210390 45 H 8.027518 6.749943 7.501759 9.376940 11.219747 46 H 5.571637 4.981985 4.346240 6.057616 9.511344 47 H 9.767188 8.559495 8.845145 10.815282 13.320743 48 H 7.890368 7.263299 6.407485 8.122913 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272909 0.000000 43 H 10.532545 7.670425 0.000000 44 H 5.916968 4.170808 9.359755 0.000000 45 H 11.718434 9.246662 2.269487 10.116220 0.000000 46 H 8.533426 7.937035 4.799437 7.367515 4.300682 47 H 13.268797 11.107441 4.719932 11.245521 2.456074 48 H 10.577506 10.065110 6.354232 8.869370 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063503530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3046 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000299 -0.000001170 -0.000000799 2 9 -0.000000008 -0.000001181 -0.000000083 3 9 0.000000022 0.000000004 -0.000000095 4 8 -0.000000303 0.000000320 0.000000308 5 7 0.000000002 -0.000000699 0.000001200 6 7 0.000000010 0.000000065 -0.000000493 7 7 -0.000000536 0.000000076 0.000001771 8 7 -0.000000242 -0.000000532 0.000001847 9 7 -0.000000147 0.000001525 0.000000049 10 6 0.000000003 -0.000000047 0.000000072 11 6 0.000000170 -0.000000219 -0.000000652 12 6 -0.000000040 -0.000000427 0.000000521 13 6 0.000000021 -0.000000064 -0.000000232 14 6 0.000000214 0.000000397 -0.000001050 15 6 0.000000165 -0.000000380 -0.000000734 16 6 0.000000099 -0.000000519 -0.000000443 17 6 0.000000032 0.000000459 0.000000300 18 6 0.000000179 -0.000000371 -0.000000579 19 6 0.000000133 -0.000000579 -0.000000102 20 6 0.000000004 0.000000520 0.000000067 21 6 -0.000000039 -0.000001059 0.000001323 22 6 0.000000217 -0.000000758 -0.000000673 23 6 -0.000000013 -0.000000039 -0.000000085 24 6 0.000000076 0.000000117 -0.000000440 25 6 -0.000000422 0.000000230 0.000001599 26 6 0.000000126 -0.000000111 -0.000000495 27 6 -0.000000035 0.000000746 -0.000000217 28 6 0.000000076 0.000000265 -0.000000460 29 6 -0.000000056 0.000001095 -0.000000043 30 6 -0.000000009 0.000000863 -0.000000184 31 6 -0.000000281 0.000001165 0.000000042 32 1 0.000000310 -0.000000594 -0.000000842 33 1 -0.000000035 -0.000000547 0.000000540 34 1 0.000000149 -0.000000993 0.000000261 35 1 0.000000096 0.000000749 -0.000000933 36 1 0.000000186 0.000000463 -0.000001077 37 1 0.000000289 0.000000232 -0.000001541 38 1 -0.000000269 0.000000410 0.000000672 39 1 -0.000000114 0.000000926 0.000000196 40 1 0.000000143 -0.000000986 -0.000000301 41 1 -0.000000149 0.000000926 0.000000158 42 1 -0.000000087 -0.000001369 0.000001283 43 1 0.000000281 -0.000001139 -0.000000759 44 1 -0.000000482 0.000000316 0.000002236 45 1 0.000000187 -0.000000602 -0.000000659 46 1 -0.000000084 0.000000917 -0.000000131 47 1 0.000000061 0.000000037 -0.000000450 48 1 -0.000000198 0.000001560 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002236 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000613 RMS 0.000000095 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -5.32D-11 DEPred=-1.23D-11 R= 4.34D+00 Trust test= 4.34D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.08739231D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 -0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 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2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 -0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 -0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 -0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 -0.00001 -0.00001 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 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3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90958 0.00000 0.00000 0.00000 0.00000 -0.90958 D31 1.26240 0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80531 0.00000 0.00000 0.00000 0.00000 -0.80531 D35 1.24238 0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 -0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92651 -0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87883 -0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.15574 -0.00000 0.00000 -0.00000 -0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 -0.00000 -0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 -0.00000 -0.00000 -3.03004 D42 -3.08073 -0.00000 0.00000 -0.00000 -0.00000 -3.08074 D43 1.11647 -0.00000 0.00000 -0.00000 -0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 -0.00000 -0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 -0.00000 -0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00133 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 -0.00000 -0.00000 1.12640 D55 -0.97751 -0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 -0.00000 -0.00000 -3.06582 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 0.00000 0.00000 -0.00000 -0.00000 -1.03033 D63 1.96595 0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 0.00000 0.00000 0.00000 0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 0.00000 0.00000 -0.00000 -0.00000 0.97382 D67 -0.07132 0.00000 0.00000 -0.00000 -0.00000 -0.07132 D68 3.03378 0.00000 0.00000 0.00000 0.00000 3.03378 D69 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D78 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 0.00000 0.00000 0.00000 0.00000 3.13254 D84 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00090 0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00001 0.00001 -3.13663 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00084 D89 -3.05836 0.00000 0.00000 0.00006 0.00006 -3.05830 D90 0.08416 0.00000 0.00000 0.00006 0.00006 0.08422 D91 0.08752 0.00000 0.00000 0.00007 0.00007 0.08759 D92 -3.05315 0.00000 0.00000 0.00007 0.00007 -3.05309 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01122 0.00000 0.00000 0.00001 0.00001 0.01123 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.127188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798309 2.573607 2 9 0 -3.572338 -1.095901 1.759674 3 9 0 -7.055158 -1.116415 -1.391840 4 8 0 -0.881663 0.251755 -1.296561 5 7 0 -2.100861 2.061817 0.695090 6 7 0 1.546228 -1.029834 0.246303 7 7 0 -1.783318 2.763932 -0.428299 8 7 0 -3.431118 3.812782 0.715460 9 7 0 8.647334 1.037888 -1.643446 10 6 0 -1.568007 -0.225724 -0.156624 11 6 0 -0.895569 -1.586825 0.253553 12 6 0 -1.421191 0.808186 0.996139 13 6 0 -3.056806 -0.467991 -0.479435 14 6 0 -0.814545 -2.554467 -0.941454 15 6 0 0.474557 -1.415533 0.869737 16 6 0 -3.985494 -0.887740 0.477581 17 6 0 -3.549147 -0.280422 -1.777048 18 6 0 2.658455 -1.001097 1.070197 19 6 0 -5.327564 -1.112581 0.206101 20 6 0 -4.888642 -0.493094 -2.102015 21 6 0 -3.084926 2.704293 1.356064 22 6 0 2.416300 -1.385616 2.367694 23 6 0 -5.756776 -0.905733 -1.099525 24 6 0 3.951662 -0.572755 0.506309 25 6 0 -2.611846 3.799153 -0.368165 26 6 0 5.139261 -0.614064 1.258898 27 6 0 4.010795 -0.107234 -0.819292 28 6 0 6.345909 -0.201212 0.711851 29 6 0 5.213332 0.307491 -1.376588 30 6 0 6.392700 0.264636 -0.614117 31 6 0 7.636219 0.691132 -1.182599 32 1 0 -1.540983 -2.026096 1.019292 33 1 0 -0.359506 1.019336 1.139401 34 1 0 -1.841211 0.425665 1.925554 35 1 0 -0.158880 -2.148450 -1.712428 36 1 0 -1.805015 -2.721190 -1.371802 37 1 0 -0.415313 -3.518365 -0.614459 38 1 0 -1.052803 1.212427 -1.364474 39 1 0 -2.850133 0.033500 -2.542590 40 1 0 -6.007883 -1.435804 0.984254 41 1 0 -5.258268 -0.344649 -3.109987 42 1 0 -3.504669 2.338159 2.282316 43 1 0 3.104594 -1.445401 3.197573 44 1 0 -2.617156 4.566068 -1.130072 45 1 0 5.127266 -0.977209 2.280943 46 1 0 3.098118 -0.075078 -1.402069 47 1 0 7.255181 -0.238707 1.301709 48 1 0 5.246813 0.666088 -2.399632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457594 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674961 4.289112 6.324002 0.000000 5 N 5.155357 3.642768 6.245117 2.954563 0.000000 6 N 2.575861 5.338012 8.756418 3.149216 4.802185 7 N 6.021773 4.783945 6.616480 2.806758 1.362279 8 N 7.242199 5.020507 6.470809 4.819633 2.199063 9 N 9.388162 12.862918 15.851580 9.567660 11.047211 10 C 3.913737 2.906329 5.694551 1.413687 2.498438 11 C 2.854354 3.110385 6.392898 2.404875 3.867851 12 C 3.743289 2.972535 6.414680 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948435 14 C 3.922589 4.126612 6.419976 2.829398 5.063888 15 C 1.768500 4.155900 7.867706 3.051562 4.330732 16 C 5.261375 1.363008 3.601370 3.752306 3.506999 17 C 6.304471 3.629593 3.624828 2.762164 3.700686 18 C 2.554216 6.269541 10.021437 4.438876 5.672146 19 C 6.561755 2.344075 2.353298 4.887274 4.552750 20 C 7.443160 4.124157 2.363614 4.154447 4.703518 21 C 6.040745 3.852524 6.157234 4.231516 1.348350 22 C 1.725421 6.026392 10.193875 5.194643 5.923440 23 C 7.528241 3.603187 1.347453 5.014512 5.039118 24 C 4.000362 7.645598 11.182514 5.224097 6.603759 25 C 7.163258 5.423264 6.704755 4.054564 2.099989 26 C 4.729097 8.739273 12.489300 6.597844 7.739353 27 C 4.998041 8.070467 11.126616 4.928774 6.659616 28 C 6.106560 10.013492 13.596018 7.515098 8.744684 29 C 6.318788 9.433644 12.350854 6.095775 7.801726 30 C 6.798240 10.333824 13.540939 7.306316 8.779776 31 C 8.226541 11.725281 14.803634 8.529969 10.010756 32 H 2.780860 2.353685 6.086641 3.314587 4.138793 33 H 3.351898 3.896312 7.469964 2.606864 2.077617 34 H 3.478420 2.310731 6.369330 3.366453 2.063602 35 H 4.396069 4.981470 6.980439 2.540934 5.224345 36 H 4.792159 3.946028 5.489964 3.113944 5.218882 37 H 3.806424 4.633751 7.103607 3.859605 5.974481 38 H 5.276014 4.629981 6.438363 0.978157 2.462050 39 H 6.520608 4.506284 4.508743 2.339892 3.893334 40 H 6.955283 2.578506 2.616222 5.859019 5.251837 41 H 8.399981 5.207719 2.603164 4.774817 5.498991 42 H 5.943788 3.474263 6.167616 4.903224 2.136897 43 H 2.457794 6.838941 11.153093 6.242421 6.757200 44 H 8.098453 6.428133 7.214915 4.653273 3.141504 45 H 4.459626 8.716015 12.724785 7.100431 7.999777 46 H 4.926662 7.452092 10.206542 3.994573 5.999482 47 H 6.805867 10.871048 14.588056 8.555688 9.653804 48 H 7.141061 9.908675 12.471225 6.240726 8.094052 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642101 12.615605 0.000000 10 C 3.241513 3.009685 4.532245 10.400026 0.000000 11 C 2.504529 4.492450 5.983153 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411310 1.555438 13 C 4.693644 3.474150 4.460146 11.857887 1.542538 14 C 3.050987 5.430213 7.080514 10.145194 2.570352 15 C 1.298427 4.924512 6.527892 8.895485 2.577039 16 C 5.538379 4.359462 4.739075 12.953577 2.585484 17 C 5.533391 3.769000 4.793834 12.268249 2.560016 18 C 1.384441 6.012510 7.770597 6.883893 4.468699 19 C 6.874408 5.290700 5.302373 14.259843 3.879737 20 C 6.870971 4.801310 5.348187 13.629997 3.857803 21 C 6.051683 2.209456 1.326262 12.223743 3.629638 22 C 2.320325 6.532466 7.996594 7.796692 4.857184 23 C 7.427014 5.450262 5.564822 14.544824 4.347098 24 C 2.462242 6.700519 8.589652 5.409709 5.570157 25 C 6.402053 1.327313 1.358541 11.662764 4.163410 26 C 3.756074 7.885403 9.661454 4.843462 6.865999 27 C 2.839150 6.478288 8.550092 4.846444 5.619271 28 C 4.892881 8.727906 10.568937 3.518430 7.961464 29 C 4.227276 7.475725 9.559825 3.520946 6.910802 30 C 5.089623 8.551507 10.529222 2.596307 7.988905 31 C 6.487794 9.674355 11.654754 1.164033 9.306505 32 H 3.334805 5.009852 6.144708 10.967223 2.150547 33 H 2.937440 2.743818 4.173471 9.426970 2.165717 34 H 4.051310 3.318353 3.932518 11.096042 2.198731 35 H 2.827600 5.330973 7.220697 9.365197 2.846584 36 H 4.087760 5.565719 7.049374 11.111078 2.785711 37 H 3.283495 6.432212 8.038003 10.195578 3.518495 38 H 3.791741 1.953776 4.091987 9.705717 1.947463 39 H 5.313811 3.614357 5.023485 11.576225 2.721006 40 H 7.600920 6.122095 5.853173 15.093023 4.741139 41 H 7.618093 5.378662 5.937740 14.050905 4.728057 42 H 6.403147 3.239100 2.152896 12.836413 4.033929 43 H 3.363211 7.399804 8.747851 7.766863 5.879749 44 H 7.109311 2.106054 2.153128 11.815259 5.000958 45 H 4.119024 8.312178 9.931802 5.643786 7.164715 46 H 2.457041 5.730324 7.888619 5.664870 4.831827 47 H 5.859344 9.680043 11.443568 3.498817 8.942905 48 H 4.855044 7.596699 9.742278 3.503369 7.229674 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097511 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853123 4.508260 17 C 3.587688 3.661124 1.400493 3.653429 4.948145 18 C 3.693382 4.463463 5.945568 4.303653 2.231895 19 C 4.457549 4.424168 2.458007 4.874757 5.847803 20 C 4.763358 4.828571 2.447246 4.711095 6.200492 21 C 4.941913 2.548094 3.665138 6.171530 5.466205 22 C 3.934279 4.628203 6.237233 4.770224 2.452578 23 C 5.091763 5.111421 2.804633 5.212385 6.554952 24 C 4.958615 5.569064 7.078226 5.360964 3.596194 25 C 5.686906 3.496409 4.291724 6.627778 6.184759 26 C 6.194848 6.717988 8.379657 6.637358 4.749027 27 C 5.235704 5.800022 7.084959 5.411819 4.131519 28 C 7.387081 7.837573 9.481635 7.716433 5.997690 29 C 6.600338 7.063811 8.354726 6.686961 5.520034 30 C 7.569651 7.996578 9.478821 7.745895 6.328445 31 C 8.946677 9.316506 10.778627 9.055799 7.742063 32 H 1.093561 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782075 1.089290 2.839061 4.260865 3.141264 35 H 2.173296 4.203743 3.569620 1.090481 2.757895 36 H 2.180747 4.267430 2.727674 1.092715 3.453358 37 H 2.171391 4.724919 4.037388 1.093349 2.723345 38 H 3.237058 2.423141 2.761001 3.798052 3.772359 39 H 3.776796 3.894177 2.133264 3.661260 4.979682 40 H 5.166478 5.106210 3.433352 5.650709 6.483483 41 H 5.647083 5.736938 3.432412 5.415949 7.060473 42 H 5.131158 2.887205 3.962617 6.447267 5.649763 43 H 4.968757 5.514317 7.241448 5.806997 3.512379 44 H 6.537306 4.480266 5.094936 7.347585 7.024064 45 H 6.384080 6.908013 8.652054 6.940944 4.881735 46 H 4.579956 5.191889 6.236083 4.654941 3.720349 47 H 8.327711 8.744644 10.467193 8.689938 6.895534 48 H 7.060019 7.484232 8.597871 7.017003 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867350 0.000000 19 C 1.387590 2.790723 8.033405 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805977 4.352059 6.840911 4.573879 5.043311 22 C 6.693533 7.347578 1.374771 8.044530 8.610288 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943456 7.846101 1.474391 9.299762 9.217411 25 C 4.956730 4.416607 7.272370 5.641812 5.158820 26 C 9.162233 9.209599 2.517896 10.531445 10.576823 27 C 8.138288 7.622337 2.489575 9.448128 8.999680 28 C 10.356838 10.203579 3.790191 11.719913 11.585256 29 C 9.459647 8.791305 3.771810 10.753232 10.159579 30 C 10.498890 10.024461 4.287608 11.829374 11.404239 31 C 11.845390 11.243207 5.719866 13.162126 12.614272 32 H 2.750444 3.860002 4.323019 3.979194 4.826952 33 H 4.150028 4.513186 3.632497 5.486139 5.771247 34 H 2.901657 4.138220 4.797320 4.180596 5.133446 35 H 4.585685 3.871384 4.122717 5.609731 5.026194 36 H 3.396506 3.027139 5.370721 4.181598 3.873807 37 H 4.567159 4.653687 4.315409 5.530943 5.601407 38 H 4.050253 2.937779 4.959914 5.113311 4.262209 39 H 3.355468 1.083154 6.668370 3.873819 2.151029 40 H 2.155724 3.873639 8.677660 1.082972 3.415620 41 H 3.845198 2.168397 8.976601 3.404551 1.083821 42 H 3.727558 4.830878 7.113646 4.420546 5.399420 43 H 7.614374 8.389058 2.218597 8.953265 9.637651 44 H 5.848155 4.977514 7.979134 6.432630 5.630226 45 H 9.289915 9.603798 2.749819 10.659586 10.943632 46 H 7.373674 6.660999 2.676362 8.640298 8.028262 47 H 11.289518 11.234500 4.665268 12.660549 12.614376 48 H 9.794296 8.868619 4.638838 11.034989 10.205867 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118690 8.891067 0.000000 24 C 7.808629 2.546141 9.845981 0.000000 25 C 2.096543 7.723277 5.706262 7.934603 0.000000 26 C 8.868945 3.039611 11.152168 1.406588 9.066614 27 C 7.936380 3.785969 9.804162 1.406209 7.702127 28 C 9.889268 4.425659 12.257750 2.431607 9.869688 29 C 9.059423 4.970880 11.040469 2.431449 8.627980 30 C 9.982933 5.237012 12.215366 2.813405 9.676526 31 C 11.200027 6.645677 13.488114 4.245679 10.739923 32 H 4.987360 4.229479 4.849486 5.704779 6.083200 33 H 3.211532 3.872674 6.152170 4.639152 3.882418 34 H 2.657685 4.647862 5.124000 6.047187 4.151560 35 H 6.444106 4.884758 5.766840 4.929722 6.572524 36 H 6.206070 5.795437 4.357344 6.425138 6.646288 37 H 7.052040 4.632482 5.965934 5.385463 7.644050 38 H 3.708978 5.719578 5.165672 5.633060 3.180315 39 H 4.731571 7.338944 3.378339 7.478485 4.354888 40 H 5.081567 8.537171 2.164755 10.008288 6.384895 41 H 5.827957 9.486179 2.145993 9.897092 5.629585 42 H 1.080824 6.995117 5.199199 8.199054 3.155422 43 H 7.676019 1.079824 9.863071 2.953293 8.538004 44 H 3.141001 8.543570 6.308625 8.499094 1.081058 45 H 9.047041 2.742929 11.397151 2.166785 9.472342 46 H 7.318623 4.048889 8.898914 2.148982 6.977272 47 H 10.750908 5.085912 13.248468 3.414307 10.791248 48 H 9.363622 5.911742 11.191063 3.414182 8.700660 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418969 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832050 6.155052 8.101098 7.537018 8.417767 33 H 5.737483 4.919876 6.828992 6.155766 7.016886 34 H 7.088896 6.485688 8.300300 7.790038 8.618187 35 H 6.265254 4.727626 7.209795 5.916510 7.067706 36 H 7.719036 6.400131 8.782338 7.643960 8.757384 37 H 6.541997 5.591798 7.647008 6.848332 7.788462 38 H 6.968486 5.261060 7.813478 6.331153 7.543001 39 H 8.871362 7.075443 9.757749 8.151938 9.444702 40 H 11.180765 10.266051 12.418318 11.598635 12.618271 41 H 11.281327 9.550874 12.218181 10.634113 11.930870 42 H 9.191329 8.490119 10.293136 9.670302 10.518875 43 H 2.930776 4.329792 4.270005 5.333137 5.316470 44 H 9.628237 8.115792 10.317760 8.916994 9.997301 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332529 3.268788 0.000000 34 H 9.977614 2.631081 1.779306 0.000000 35 H 8.313093 3.063898 4.267089 4.763530 0.000000 36 H 10.040749 2.504036 4.731509 4.558133 1.775899 37 H 9.103286 2.482568 4.865170 4.903084 1.774249 38 H 8.706546 4.050764 2.605251 3.473452 3.495091 39 H 10.594604 4.317732 4.553257 4.597394 3.562712 40 H 13.977863 4.505871 6.160840 4.659643 6.480031 41 H 13.078818 5.804862 6.626886 6.134032 5.586647 42 H 11.782942 4.949548 3.596887 2.559688 6.876187 43 H 6.654796 5.163671 4.723451 5.438741 5.937394 44 H 10.961277 7.016733 4.777739 5.204025 7.174051 45 H 4.590679 6.867130 5.949284 7.117164 6.727715 46 H 4.607560 5.584865 4.428542 5.976687 3.873400 47 H 2.679847 8.980369 7.719617 9.141932 8.228028 48 H 2.681615 8.062944 6.639304 8.306932 6.133139 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832112 0.000000 39 H 3.170384 4.718239 2.451167 0.000000 40 H 4.986715 6.178170 6.089538 4.956700 0.000000 41 H 4.538083 6.305105 4.812197 2.502809 4.302947 42 H 6.468263 7.227331 4.536298 5.386983 4.711035 43 H 6.827231 5.587353 6.720138 8.402105 9.377425 44 H 7.336357 8.394762 3.707972 4.753279 7.210400 45 H 8.027486 6.749890 7.501788 9.376934 11.219771 46 H 5.571673 4.982043 4.346174 6.057579 9.511329 47 H 9.767166 8.559459 8.845164 10.815272 13.320762 48 H 7.890397 7.263343 6.407433 8.122877 11.938879 41 42 43 44 45 41 H 0.000000 42 H 6.272918 0.000000 43 H 10.532541 7.670422 0.000000 44 H 5.916982 4.170809 9.359737 0.000000 45 H 11.718429 9.246727 2.269497 10.116274 0.000000 46 H 8.533396 7.936952 4.799431 7.367399 4.300682 47 H 13.268787 11.107484 4.719935 11.245553 2.456076 48 H 10.577473 10.065033 6.354226 8.869252 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623439 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062495624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000251 -0.000001031 -0.000000859 2 9 0.000000355 -0.000001035 -0.000000540 3 9 0.000000003 -0.000000013 -0.000000112 4 8 0.000000127 0.000000690 0.000000052 5 7 -0.000000365 -0.000000222 0.000000933 6 7 0.000000190 -0.000000014 -0.000000505 7 7 0.000000013 -0.000000007 0.000000923 8 7 -0.000000428 -0.000000753 0.000002120 9 7 -0.000000186 0.000001511 0.000000073 10 6 0.000000027 -0.000000111 -0.000000015 11 6 0.000000130 -0.000000168 -0.000000596 12 6 -0.000000003 -0.000000745 0.000000447 13 6 -0.000000016 -0.000000056 0.000000184 14 6 0.000000135 0.000000273 -0.000001107 15 6 0.000000157 -0.000000327 -0.000000468 16 6 0.000000104 -0.000000666 0.000000305 17 6 -0.000000184 0.000000521 -0.000000150 18 6 0.000000109 -0.000000107 -0.000000508 19 6 0.000000069 -0.000000562 -0.000000278 20 6 -0.000000169 0.000000499 0.000000061 21 6 -0.000000342 -0.000000717 0.000001534 22 6 0.000000259 -0.000000974 -0.000000724 23 6 0.000000071 0.000000006 -0.000000059 24 6 0.000000070 0.000000125 -0.000000390 25 6 -0.000000234 -0.000000459 0.000002196 26 6 0.000000144 -0.000000109 -0.000000485 27 6 -0.000000032 0.000000722 -0.000000266 28 6 0.000000003 0.000000248 -0.000000370 29 6 -0.000000055 0.000001069 -0.000000064 30 6 -0.000000052 0.000000862 -0.000000202 31 6 -0.000000173 0.000001196 -0.000000025 32 1 0.000000131 -0.000000599 -0.000000734 33 1 -0.000000043 -0.000000554 0.000000499 34 1 -0.000000064 -0.000001092 0.000000406 35 1 0.000000092 0.000000770 -0.000000901 36 1 0.000000135 0.000000446 -0.000001117 37 1 0.000000254 0.000000244 -0.000001508 38 1 -0.000000098 0.000000659 0.000000623 39 1 -0.000000165 0.000000855 0.000000211 40 1 0.000000202 -0.000000981 -0.000000299 41 1 -0.000000125 0.000000939 0.000000157 42 1 -0.000000117 -0.000001308 0.000001263 43 1 0.000000297 -0.000001205 -0.000000783 44 1 -0.000000472 0.000000233 0.000002247 45 1 0.000000196 -0.000000548 -0.000000657 46 1 -0.000000070 0.000000894 -0.000000163 47 1 0.000000077 0.000000071 -0.000000414 48 1 -0.000000205 0.000001530 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002247 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000680 RMS 0.000000106 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 3.87D-11 DEPred=-2.13D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.34539158D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 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-0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 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0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.764850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798325 2.573589 2 9 0 -3.572317 -1.095911 1.759668 3 9 0 -7.055163 -1.116408 -1.391819 4 8 0 -0.881664 0.251773 -1.296568 5 7 0 -2.100867 2.061814 0.695099 6 7 0 1.546231 -1.029829 0.246294 7 7 0 -1.783330 2.763936 -0.428288 8 7 0 -3.431133 3.812772 0.715483 9 7 0 8.647349 1.037866 -1.643438 10 6 0 -1.568006 -0.225716 -0.156634 11 6 0 -0.895567 -1.586819 0.253535 12 6 0 -1.421191 0.808184 0.996137 13 6 0 -3.056806 -0.467984 -0.479440 14 6 0 -0.814544 -2.554455 -0.941478 15 6 0 0.474558 -1.415532 0.869722 16 6 0 -3.985486 -0.887742 0.477581 17 6 0 -3.549157 -0.280406 -1.777047 18 6 0 2.658456 -1.001099 1.070191 19 6 0 -5.327558 -1.112584 0.206109 20 6 0 -4.888654 -0.493078 -2.102006 21 6 0 -3.084933 2.704281 1.356081 22 6 0 2.416298 -1.385633 2.367684 23 6 0 -5.756780 -0.905725 -1.099512 24 6 0 3.951665 -0.572755 0.506308 25 6 0 -2.611864 3.799153 -0.368144 26 6 0 5.139248 -0.613992 1.258927 27 6 0 4.010817 -0.107308 -0.819318 28 6 0 6.345900 -0.201146 0.711882 29 6 0 5.213357 0.307411 -1.376612 30 6 0 6.392710 0.264626 -0.614113 31 6 0 7.636232 0.691116 -1.182593 32 1 0 -1.540982 -2.026096 1.019270 33 1 0 -0.359507 1.019338 1.139399 34 1 0 -1.841208 0.425655 1.925551 35 1 0 -0.158875 -2.148435 -1.712448 36 1 0 -1.805013 -2.721172 -1.371829 37 1 0 -0.415315 -3.518356 -0.614488 38 1 0 -1.052802 1.212445 -1.364472 39 1 0 -2.850149 0.033522 -2.542592 40 1 0 -6.007870 -1.435814 0.984265 41 1 0 -5.258288 -0.344625 -3.109974 42 1 0 -3.504670 2.338141 2.282332 43 1 0 3.104591 -1.445436 3.197561 44 1 0 -2.617181 4.566071 -1.130046 45 1 0 5.127240 -0.977071 2.280995 46 1 0 3.098152 -0.075204 -1.402116 47 1 0 7.255159 -0.238584 1.301763 48 1 0 5.246852 0.665950 -2.399675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457571 0.000000 3 F 8.784486 4.697074 0.000000 4 O 4.674966 4.289108 6.324009 0.000000 5 N 5.155359 3.642761 6.245108 2.954563 0.000000 6 N 2.575860 5.337997 8.756421 3.149223 4.802188 7 N 6.021778 4.783936 6.616470 2.806756 1.362279 8 N 7.242200 5.020501 6.470791 4.819633 2.199063 9 N 9.388163 12.862907 15.851596 9.567672 11.047233 10 C 3.913738 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110373 6.392895 2.404877 3.867849 12 C 3.743290 2.972525 6.414673 2.420162 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948430 14 C 3.922587 4.126603 6.419978 2.829401 5.063887 15 C 1.768499 4.155883 7.867703 3.051567 4.330733 16 C 5.261361 1.363008 3.601370 3.752307 3.506991 17 C 6.304470 3.629592 3.624829 2.762171 3.700681 18 C 2.554217 6.269522 10.021437 4.438884 5.672150 19 C 6.561738 2.344076 2.353298 4.887277 4.552740 20 C 7.443155 4.124157 2.363614 4.154455 4.703511 21 C 6.040744 3.852518 6.157219 4.231518 1.348350 22 C 1.725421 6.026370 10.193867 5.194651 5.923446 23 C 7.528229 3.603187 1.347453 5.014518 5.039109 24 C 4.000363 7.645581 11.182518 5.224106 6.603767 25 C 7.163261 5.423256 6.704741 4.054562 2.099988 26 C 4.729097 8.739243 12.489297 6.597840 7.739322 27 C 4.998042 8.070467 11.126633 4.928801 6.659672 28 C 6.106560 10.013465 13.596019 7.515097 8.744663 29 C 6.318789 9.433644 12.350873 6.095800 7.801781 30 C 6.798241 10.333811 13.540951 7.306327 8.779793 31 C 8.226543 11.725269 14.803648 8.529980 10.010776 32 H 2.780858 2.353668 6.086631 3.314588 4.138788 33 H 3.351905 3.896301 7.469959 2.606864 2.077618 34 H 3.478416 2.310718 6.369319 3.366454 2.063602 35 H 4.396067 4.981464 6.980449 2.540940 5.224348 36 H 4.792158 3.946025 5.489968 3.113943 5.218877 37 H 3.806422 4.633737 7.103603 3.859610 5.974479 38 H 5.276018 4.629980 6.438373 0.978157 2.462052 39 H 6.520614 4.506284 4.508743 2.339902 3.893332 40 H 6.955261 2.578507 2.616222 5.859022 5.251827 41 H 8.399979 5.207719 2.603164 4.774827 5.498985 42 H 5.943783 3.474258 6.167600 4.903226 2.136897 43 H 2.457793 6.838919 11.153084 6.242431 6.757212 44 H 8.098458 6.428124 7.214899 4.653269 3.141502 45 H 4.459626 8.715974 12.724776 7.100418 7.999713 46 H 4.926664 7.452106 10.206568 3.994620 5.999579 47 H 6.805867 10.871013 14.588053 8.555680 9.653761 48 H 7.141063 9.908685 12.471253 6.240761 8.094136 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642132 12.615639 0.000000 10 C 3.241515 3.009681 4.532242 10.400033 0.000000 11 C 2.504530 4.492447 5.983149 10.077436 1.572582 12 C 3.570175 2.446446 3.625767 10.411321 1.555437 13 C 4.693646 3.474142 4.460138 11.857897 1.542538 14 C 3.050991 5.430211 7.080511 10.145193 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538373 4.359454 4.739065 12.953579 2.585482 17 C 5.533401 3.768993 4.793823 12.268270 2.560018 18 C 1.384441 6.012520 7.770603 6.883894 4.468702 19 C 6.874405 5.290691 5.302359 14.259848 3.879736 20 C 6.870979 4.801302 5.348173 13.630020 3.857805 21 C 6.051685 2.209457 1.326262 12.223767 3.629636 22 C 2.320325 6.532478 7.996601 7.796694 4.857187 23 C 7.427016 5.450253 5.564805 14.544839 4.347098 24 C 2.462242 6.700534 8.589663 5.409710 5.570161 25 C 6.402059 1.327313 1.358541 11.662803 4.163406 26 C 3.756077 7.885378 9.661419 4.843462 6.865990 27 C 2.839147 6.478356 8.550162 4.846444 5.619291 28 C 4.892883 8.727891 10.568913 3.518430 7.961458 29 C 4.227274 7.475792 9.559897 3.520946 6.910821 30 C 5.089623 8.551533 10.529247 2.596307 7.988911 31 C 6.487794 9.674384 11.654784 1.164033 9.306511 32 H 3.334805 5.009846 6.144700 10.967222 2.150546 33 H 2.937441 2.743819 4.173472 9.426981 2.165717 34 H 4.051306 3.318353 3.932517 11.096049 2.198730 35 H 2.827603 5.330976 7.220700 9.365194 2.846586 36 H 4.087762 5.565712 7.049367 11.111076 2.785709 37 H 3.283501 6.432210 8.037999 10.195577 3.518495 38 H 3.791746 1.953775 4.091989 9.705731 1.947464 39 H 5.313827 3.614352 5.023478 11.576253 2.721010 40 H 7.600912 6.122086 5.853159 15.093023 4.741137 41 H 7.618105 5.378654 5.937724 14.050934 4.728059 42 H 6.403146 3.239101 2.152896 12.836431 4.033930 43 H 3.363211 7.399823 8.747866 7.766867 5.879753 44 H 7.109319 2.106054 2.153127 11.815305 5.000952 45 H 4.119030 8.312119 9.931725 5.643785 7.164696 46 H 2.457035 5.730439 7.888735 5.664870 4.831864 47 H 5.859346 9.680005 11.443516 3.498817 8.942892 48 H 4.855040 7.596800 9.742388 3.503369 7.229702 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175926 3.117800 1.398046 3.853120 4.508251 17 C 3.587690 3.661123 1.400493 3.653435 4.948149 18 C 3.693383 4.463463 5.945569 4.303656 2.231895 19 C 4.457543 4.424160 2.458007 4.874756 5.847795 20 C 4.763359 4.828568 2.447246 4.711101 6.200494 21 C 4.941910 2.548094 3.665132 6.171528 5.466204 22 C 3.934279 4.628206 6.237232 4.770224 2.452578 23 C 5.091760 5.111415 2.804633 5.212387 6.554949 24 C 4.958616 5.569067 7.078230 5.360967 3.596195 25 C 5.686902 3.496407 4.291715 6.627775 6.184760 26 C 6.194852 6.717961 8.379651 6.637380 4.749030 27 C 5.235702 5.800062 7.084978 5.411799 4.131518 28 C 7.387084 7.837553 9.481631 7.716451 5.997691 29 C 6.600336 7.063847 8.354744 6.686943 5.520033 30 C 7.569652 7.996587 9.478829 7.745895 6.328445 31 C 8.946677 9.316516 10.778636 9.055798 7.742063 32 H 1.093561 2.836904 2.640372 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782072 1.089290 2.839057 4.260862 3.141260 35 H 2.173296 4.203744 3.569626 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453360 37 H 2.171391 4.724918 4.037386 1.093349 2.723348 38 H 3.237059 2.423141 2.761007 3.798056 3.772362 39 H 3.776801 3.894179 2.133264 3.661268 4.979691 40 H 5.166470 5.106201 3.433351 5.650706 6.483471 41 H 5.647086 5.736936 3.432412 5.415957 7.060478 42 H 5.131155 2.887205 3.962613 6.447265 5.649760 43 H 4.968757 5.514324 7.241448 5.806995 3.512378 44 H 6.537301 4.480264 5.094926 7.347581 7.024066 45 H 6.384088 6.907962 8.652039 6.940984 4.881740 46 H 4.579951 5.191960 6.236114 4.654897 3.720346 47 H 8.327716 8.744608 10.467184 8.689965 6.895536 48 H 7.060014 7.484288 8.597898 7.016970 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867359 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202426 2.429778 0.000000 21 C 3.805968 4.352052 6.840913 4.573867 5.043300 22 C 6.693521 7.347583 1.374771 8.044518 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943450 7.846114 1.474391 9.299758 9.217423 25 C 4.956719 4.416596 7.272379 5.641800 5.158807 26 C 9.162217 9.209604 2.517896 10.531431 10.576829 27 C 8.138298 7.622363 2.489576 9.448139 8.999705 28 C 10.356826 10.203587 3.790191 11.719903 11.585265 29 C 9.459658 8.791332 3.771811 10.753244 10.159606 30 C 10.498890 10.024479 4.287608 11.829376 11.404258 31 C 11.845391 11.243227 5.719866 13.162130 12.614293 32 H 2.750432 3.859999 4.323019 3.979182 4.826946 33 H 4.150022 4.513187 3.632500 5.486132 5.771245 34 H 2.901647 4.138217 4.797316 4.180584 5.133439 35 H 4.585687 3.871397 4.122720 5.609735 5.026208 36 H 3.396506 3.027141 5.370724 4.181599 3.873810 37 H 4.567151 4.653690 4.315414 5.530935 5.601408 38 H 4.050257 2.937790 4.959919 5.113318 4.262221 39 H 3.355468 1.083154 6.668386 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168398 8.976613 3.404551 1.083821 42 H 3.727550 4.830872 7.113644 4.420534 5.399410 43 H 7.614362 8.389064 2.218597 8.953251 9.637653 44 H 5.848145 4.977502 7.979146 6.432618 5.630211 45 H 9.289890 9.603796 2.749821 10.659564 10.943631 46 H 7.373697 6.661035 2.676363 8.640320 8.028295 47 H 11.289499 11.234503 4.665269 12.660533 12.614380 48 H 9.794316 8.868654 4.638838 11.035009 10.205901 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118677 8.891061 0.000000 24 C 7.808636 2.546142 9.845985 0.000000 25 C 2.096542 7.723288 5.706248 7.934618 0.000000 26 C 8.868908 3.039610 11.152164 1.406588 9.066585 27 C 7.936439 3.785972 9.804179 1.406209 7.702201 28 C 9.889242 4.425659 12.257750 2.431607 9.869670 29 C 9.059482 4.970883 11.040488 2.431449 8.628056 30 C 9.982950 5.237014 12.215377 2.813405 9.676556 31 C 11.200048 6.645679 13.488127 4.245679 10.739958 32 H 4.987353 4.229477 4.849476 5.704778 6.083192 33 H 3.211531 3.872682 6.152166 4.639156 3.882418 34 H 2.657685 4.647860 5.123990 6.047185 4.151558 35 H 6.444109 4.884758 5.766849 4.929725 6.572527 36 H 6.206065 5.795437 4.357347 6.425141 6.646279 37 H 7.052037 4.632482 5.965931 5.385468 7.644047 38 H 3.708981 5.719585 5.165681 5.633067 3.180315 39 H 4.731568 7.338956 3.378339 7.478505 4.354880 40 H 5.081554 8.537153 2.164755 10.008279 6.384883 41 H 5.827946 9.486185 2.145993 9.897109 5.629572 42 H 1.080824 6.995116 5.199186 8.199056 3.155421 43 H 7.676029 1.079824 9.863064 2.953294 8.538023 44 H 3.141000 8.543583 6.308610 8.499113 1.081058 45 H 9.046966 2.742926 11.397140 2.166785 9.472274 46 H 7.318724 4.048894 8.898941 2.148982 6.977394 47 H 10.750856 5.085910 13.248462 3.414307 10.791203 48 H 9.363714 5.911746 11.191090 3.414182 8.700776 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737453 4.919922 6.828970 6.155807 7.016895 34 H 7.088866 6.485719 8.300277 7.790067 8.618191 35 H 6.265277 4.727602 7.209813 5.916489 7.067706 36 H 7.719057 6.400112 8.782355 7.643942 8.757384 37 H 6.542032 5.591767 7.647036 6.848304 7.788463 38 H 6.968470 5.261101 7.813467 6.331191 7.543013 39 H 8.871374 7.075476 9.757765 8.151972 9.444727 40 H 11.180746 10.266057 12.418302 11.598642 12.618268 41 H 11.281339 9.550903 12.218197 10.634145 11.930895 42 H 9.191288 8.490171 10.293105 9.670353 10.518887 43 H 2.930773 4.329798 4.270005 5.333143 5.316474 44 H 9.628211 8.115872 10.317745 8.917079 9.997337 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332539 3.268789 0.000000 34 H 9.977620 2.631076 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763529 0.000000 36 H 10.040748 2.504037 4.731508 4.558129 1.775899 37 H 9.103285 2.482566 4.865172 4.903079 1.774250 38 H 8.706559 4.050765 2.605248 3.473452 3.495098 39 H 10.594631 4.317732 4.553261 4.597394 3.562728 40 H 13.977861 4.505857 6.160831 4.659630 6.480033 41 H 13.078846 5.804857 6.626886 6.134026 5.586664 42 H 11.782958 4.949541 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723465 5.438743 5.937391 44 H 10.961319 7.016725 4.777739 5.204023 7.174054 45 H 4.590678 6.867138 5.949225 7.117109 6.727755 46 H 4.607560 5.584859 4.428625 5.976747 3.873347 47 H 2.679847 8.980373 7.719577 9.141894 8.228056 48 H 2.681615 8.062939 6.639366 8.306980 6.133101 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832116 0.000000 39 H 3.170384 4.718246 2.451180 0.000000 40 H 4.986716 6.178160 6.089543 4.956700 0.000000 41 H 4.538087 6.305109 4.812210 2.502809 4.302947 42 H 6.468260 7.227326 4.536301 5.386981 4.711021 43 H 6.827228 5.587348 6.720148 8.402119 9.377405 44 H 7.336347 8.394759 3.707970 4.753268 7.210388 45 H 8.027524 6.749953 7.501754 9.376940 11.219742 46 H 5.571632 4.981978 4.346248 6.057622 9.511346 47 H 9.767193 8.559503 8.845140 10.815283 13.320740 48 H 7.890365 7.263295 6.407491 8.122919 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272908 0.000000 43 H 10.532546 7.670426 0.000000 44 H 5.916967 4.170808 9.359759 0.000000 45 H 11.718435 9.246648 2.269486 10.116209 0.000000 46 H 8.533432 7.937043 4.799438 7.367529 4.300682 47 H 13.268799 11.107428 4.719932 11.245510 2.456074 48 H 10.577512 10.065116 6.354233 8.869381 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063826691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1317 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000335 -0.000001175 -0.000000737 2 9 0.000000008 -0.000001220 0.000000086 3 9 0.000000111 0.000000017 -0.000000069 4 8 -0.000000343 0.000000292 0.000000365 5 7 0.000000130 -0.000000921 0.000001253 6 7 0.000000016 0.000000095 -0.000000514 7 7 -0.000000603 0.000000125 0.000001851 8 7 -0.000000126 -0.000000512 0.000001672 9 7 -0.000000160 0.000001524 0.000000056 10 6 0.000000035 -0.000000018 0.000000034 11 6 0.000000152 -0.000000225 -0.000000650 12 6 -0.000000039 -0.000000431 0.000000531 13 6 0.000000093 -0.000000058 -0.000000195 14 6 0.000000209 0.000000429 -0.000001015 15 6 0.000000168 -0.000000386 -0.000000798 16 6 0.000000008 -0.000000485 -0.000000688 17 6 -0.000000006 0.000000445 0.000000303 18 6 0.000000149 -0.000000416 -0.000000558 19 6 0.000000107 -0.000000577 -0.000000144 20 6 0.000000009 0.000000511 0.000000116 21 6 -0.000000067 -0.000000975 0.000001300 22 6 0.000000205 -0.000000731 -0.000000708 23 6 -0.000000073 -0.000000055 -0.000000083 24 6 0.000000040 0.000000112 -0.000000452 25 6 -0.000000575 0.000000389 0.000001619 26 6 0.000000105 -0.000000114 -0.000000500 27 6 -0.000000049 0.000000737 -0.000000170 28 6 0.000000110 0.000000253 -0.000000421 29 6 -0.000000138 0.000001101 -0.000000089 30 6 -0.000000035 0.000000831 -0.000000120 31 6 -0.000000156 0.000001207 -0.000000016 32 1 0.000000322 -0.000000599 -0.000000856 33 1 -0.000000034 -0.000000543 0.000000544 34 1 0.000000175 -0.000000976 0.000000255 35 1 0.000000110 0.000000750 -0.000000953 36 1 0.000000188 0.000000466 -0.000001076 37 1 0.000000299 0.000000225 -0.000001543 38 1 -0.000000287 0.000000369 0.000000672 39 1 -0.000000100 0.000000936 0.000000196 40 1 0.000000143 -0.000000986 -0.000000302 41 1 -0.000000140 0.000000927 0.000000163 42 1 -0.000000084 -0.000001414 0.000001315 43 1 0.000000266 -0.000001137 -0.000000759 44 1 -0.000000471 0.000000292 0.000002250 45 1 0.000000190 -0.000000601 -0.000000658 46 1 -0.000000082 0.000000914 -0.000000135 47 1 0.000000065 0.000000045 -0.000000457 48 1 -0.000000182 0.000001564 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000800 RMS 0.000000120 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -2.96D-11 DEPred=-2.76D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.63097465D-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= 1.45795138D-03 Quartic linear search produced a step of -0.21776. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 -0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 -0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 -0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 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A2 1.87838 -0.00000 -0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 -0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 -0.00000 0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 -0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 -0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 0.00000 2.10728 A38 2.19676 -0.00000 -0.00000 0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 -0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21020 0.00000 -0.00000 0.00000 0.00000 2.21020 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 -0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 -0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 0.00000 2.20893 A57 1.92758 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 -0.00000 -0.00000 -3.05777 D47 1.12562 0.00000 0.00000 0.00000 0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00133 0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 -0.00000 -0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 -0.00000 -0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 -0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 -0.00000 -0.00000 0.00000 -0.00000 -0.97751 D56 -3.06581 -0.00000 -0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 0.00000 -0.00000 0.00000 0.00000 -1.07906 D58 3.10021 0.00000 -0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 -0.00000 0.00000 0.00000 1.01190 D60 -3.12129 0.00000 -0.00000 0.00000 0.00000 -3.12129 D61 1.05798 0.00000 -0.00000 0.00000 0.00000 1.05798 D62 -1.03032 0.00000 -0.00000 0.00000 0.00000 -1.03032 D63 1.96595 0.00000 -0.00000 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0.00000 -0.00093 D82 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 0.00000 0.00000 0.00000 0.00000 3.13254 D84 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00090 0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 -0.00000 -0.00000 -3.13664 D87 3.13838 0.00000 -0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05837 0.00000 0.00002 -0.00003 -0.00001 -3.05838 D90 0.08415 0.00000 0.00002 -0.00003 -0.00001 0.08413 D91 0.08751 0.00000 0.00002 -0.00003 -0.00001 0.08750 D92 -3.05316 0.00000 0.00002 -0.00003 -0.00001 -3.05318 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 -0.00000 -0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00064 D118 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13788 D120 -0.00263 -0.00000 -0.00000 0.00000 0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.894363D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798342 2.573588 2 9 0 -3.572331 -1.095910 1.759671 3 9 0 -7.055164 -1.116400 -1.391829 4 8 0 -0.881666 0.251763 -1.296565 5 7 0 -2.100858 2.061814 0.695100 6 7 0 1.546228 -1.029831 0.246296 7 7 0 -1.783317 2.763934 -0.428286 8 7 0 -3.431115 3.812779 0.715482 9 7 0 8.647338 1.037885 -1.643441 10 6 0 -1.568007 -0.225722 -0.156629 11 6 0 -0.895569 -1.586826 0.253539 12 6 0 -1.421188 0.808180 0.996140 13 6 0 -3.056808 -0.467987 -0.479436 14 6 0 -0.814546 -2.554460 -0.941475 15 6 0 0.474557 -1.415540 0.869725 16 6 0 -3.985493 -0.887741 0.477582 17 6 0 -3.549154 -0.280408 -1.777045 18 6 0 2.658455 -1.001104 1.070191 19 6 0 -5.327564 -1.112579 0.206105 20 6 0 -4.888650 -0.493076 -2.102008 21 6 0 -3.084922 2.704286 1.356080 22 6 0 2.416300 -1.385646 2.367682 23 6 0 -5.756781 -0.905721 -1.099518 24 6 0 3.951661 -0.572755 0.506308 25 6 0 -2.611846 3.799155 -0.368144 26 6 0 5.139244 -0.613981 1.258928 27 6 0 4.010812 -0.107313 -0.819320 28 6 0 6.345893 -0.201130 0.711882 29 6 0 5.213350 0.307410 -1.376615 30 6 0 6.392702 0.264636 -0.614115 31 6 0 7.636222 0.691131 -1.182595 32 1 0 -1.540983 -2.026103 1.019274 33 1 0 -0.359503 1.019330 1.139401 34 1 0 -1.841206 0.425655 1.925555 35 1 0 -0.158878 -2.148438 -1.712445 36 1 0 -1.805015 -2.721177 -1.371827 37 1 0 -0.415317 -3.518361 -0.614487 38 1 0 -1.052803 1.212436 -1.364470 39 1 0 -2.850142 0.033518 -2.542588 40 1 0 -6.007880 -1.435806 0.984259 41 1 0 -5.258280 -0.344624 -3.109978 42 1 0 -3.504662 2.338148 2.282331 43 1 0 3.104595 -1.445453 3.197557 44 1 0 -2.617157 4.566074 -1.130047 45 1 0 5.127236 -0.977054 2.280998 46 1 0 3.098147 -0.075217 -1.402119 47 1 0 7.255153 -0.238560 1.301764 48 1 0 5.246844 0.665945 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457589 0.000000 3 F 8.784495 4.697073 0.000000 4 O 4.674967 4.289111 6.324003 0.000000 5 N 5.155367 3.642769 6.245115 2.954563 0.000000 6 N 2.575860 5.338006 8.756420 3.149218 4.802179 7 N 6.021785 4.783945 6.616477 2.806757 1.362279 8 N 7.242210 5.020508 6.470803 4.819632 2.199063 9 N 9.388164 12.862914 15.851587 9.567666 11.047213 10 C 3.913741 2.906328 5.694552 1.413687 2.498438 11 C 2.854354 3.110383 6.392898 2.404875 3.867850 12 C 3.743298 2.972534 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948434 14 C 3.922584 4.126613 6.419980 2.829396 5.063888 15 C 1.768499 4.155895 7.867706 3.051565 4.330732 16 C 5.261372 1.363008 3.601369 3.752306 3.506998 17 C 6.304472 3.629593 3.624828 2.762165 3.700684 18 C 2.554217 6.269534 10.021438 4.438881 5.672143 19 C 6.561751 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703516 21 C 6.040755 3.852525 6.157229 4.231516 1.348350 22 C 1.725421 6.026385 10.193873 5.194651 5.923447 23 C 7.528238 3.603187 1.347453 5.014513 5.039116 24 C 4.000363 7.645591 11.182516 5.224101 6.603755 25 C 7.163269 5.423264 6.704751 4.054563 2.099989 26 C 4.729097 8.739252 12.489296 6.597834 7.739306 27 C 4.998042 8.070476 11.126628 4.928798 6.659662 28 C 6.106560 10.013474 13.596016 7.515091 8.744644 29 C 6.318789 9.433651 12.350866 6.095796 7.801767 30 C 6.798242 10.333819 13.540945 7.306322 8.779775 31 C 8.226543 11.725276 14.803640 8.529974 10.010756 32 H 2.780858 2.353682 6.086638 3.314587 4.138794 33 H 3.351911 3.896311 7.469963 2.606865 2.077617 34 H 3.478427 2.310730 6.369327 3.366453 2.063602 35 H 4.396065 4.981472 6.980448 2.540934 5.224345 36 H 4.792156 3.946032 5.489970 3.113938 5.218880 37 H 3.806417 4.633749 7.103607 3.859605 5.974481 38 H 5.276022 4.629982 6.438366 0.978157 2.462050 39 H 6.520612 4.506284 4.508743 2.339893 3.893332 40 H 6.955276 2.578506 2.616222 5.859020 5.251836 41 H 8.399981 5.207719 2.603164 4.774819 5.498989 42 H 5.943797 3.474264 6.167610 4.903224 2.136897 43 H 2.457793 6.838935 11.153091 6.242432 6.757215 44 H 8.098465 6.428133 7.214911 4.653271 3.141504 45 H 4.459626 8.715984 12.724777 7.100413 7.999696 46 H 4.926664 7.452114 10.206561 3.994618 5.999574 47 H 6.805867 10.871022 14.588050 8.555674 9.653740 48 H 7.141063 9.908692 12.471243 6.240757 8.094123 6 7 8 9 10 6 N 0.000000 7 N 5.092503 0.000000 8 N 6.960241 2.263519 0.000000 9 N 7.633631 10.642106 12.615609 0.000000 10 C 3.241512 3.009685 4.532244 10.400028 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570169 2.446447 3.625767 10.411309 1.555438 13 C 4.693644 3.474148 4.460144 11.857891 1.542539 14 C 3.050992 5.430212 7.080513 10.145194 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577040 16 C 5.538377 4.359462 4.739073 12.953578 2.585484 17 C 5.533395 3.768998 4.793829 12.268258 2.560016 18 C 1.384441 6.012511 7.770595 6.883894 4.468700 19 C 6.874407 5.290699 5.302370 14.259845 3.879737 20 C 6.870975 4.801308 5.348182 13.630007 3.857804 21 C 6.051678 2.209456 1.326262 12.223745 3.629637 22 C 2.320325 6.532476 7.996602 7.796694 4.857187 23 C 7.427015 5.450260 5.564816 14.544830 4.347098 24 C 2.462242 6.700518 8.589648 5.409710 5.570157 25 C 6.402049 1.327313 1.358541 11.662770 4.163409 26 C 3.756078 7.885357 9.661397 4.843462 6.865986 27 C 2.839147 6.478341 8.550148 4.846444 5.619289 28 C 4.892883 8.727867 10.568887 3.518430 7.961453 29 C 4.227273 7.475773 9.559877 3.520946 6.910817 30 C 5.089623 8.551510 10.529223 2.596307 7.988907 31 C 6.487794 9.674359 11.654756 1.164033 9.306506 32 H 3.334805 5.009852 6.144708 10.967222 2.150547 33 H 2.937432 2.743818 4.173472 9.426968 2.165717 34 H 4.051303 3.318353 3.932518 11.096040 2.198731 35 H 2.827603 5.330973 7.220698 9.365194 2.846585 36 H 4.087763 5.565715 7.049371 11.111076 2.785709 37 H 3.283503 6.432211 8.038002 10.195580 3.518494 38 H 3.791740 1.953776 4.091987 9.705721 1.947463 39 H 5.313817 3.614354 5.023481 11.576237 2.721007 40 H 7.600918 6.122094 5.853170 15.093024 4.741139 41 H 7.618098 5.378659 5.937733 14.050917 4.728057 42 H 6.403141 3.239100 2.152896 12.836412 4.033929 43 H 3.363211 7.399822 8.747869 7.766867 5.879755 44 H 7.109307 2.106054 2.153127 11.815267 5.000957 45 H 4.119031 8.312097 9.931703 5.643785 7.164692 46 H 2.457034 5.730430 7.888727 5.664870 4.831862 47 H 5.859347 9.679978 11.443487 3.498818 8.942886 48 H 4.855039 7.596783 9.742370 3.503369 7.229698 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853125 4.508258 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874760 5.847801 20 C 4.763359 4.828570 2.447246 4.711099 6.200493 21 C 4.941913 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628208 6.237234 4.770222 2.452578 23 C 5.091763 5.111419 2.804633 5.212389 6.554952 24 C 4.958616 5.569059 7.078228 5.360967 3.596195 25 C 5.686905 3.496408 4.291722 6.627777 6.184759 26 C 6.194853 6.717951 8.379647 6.637383 4.749030 27 C 5.235701 5.800056 7.084974 5.411796 4.131517 28 C 7.387084 7.837542 9.481627 7.716453 5.997692 29 C 6.600335 7.063839 8.354740 6.686941 5.520033 30 C 7.569652 7.996576 9.478824 7.745895 6.328445 31 C 8.946677 9.316505 10.778631 9.055799 7.742063 32 H 1.093561 2.836908 2.640376 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141263 35 H 2.173296 4.203743 3.569625 1.090481 2.757894 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723347 38 H 3.237057 2.423141 2.761003 3.798051 3.772361 39 H 3.776797 3.894176 2.133264 3.661262 4.979685 40 H 5.166477 5.106208 3.433352 5.650712 6.483480 41 H 5.647084 5.736937 3.432412 5.415953 7.060475 42 H 5.131158 2.887205 3.962616 6.447268 5.649762 43 H 4.968757 5.514327 7.241451 5.806992 3.512378 44 H 6.537304 4.480265 5.094934 7.347582 7.024065 45 H 6.384089 6.907950 8.652036 6.940989 4.881741 46 H 4.579949 5.191958 6.236111 4.654891 3.720345 47 H 8.327716 8.744596 10.467179 8.689969 6.895536 48 H 7.060013 7.484281 8.597893 7.016967 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671287 6.867354 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805975 4.352055 6.840908 4.573876 5.043306 22 C 6.693529 7.347581 1.374771 8.044526 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943453 7.846107 1.474391 9.299761 9.217416 25 C 4.956728 4.416603 7.272370 5.641810 5.158815 26 C 9.162219 9.209596 2.517896 10.531434 10.576822 27 C 8.138299 7.622354 2.489576 9.448139 8.999696 28 C 10.356827 10.203578 3.790191 11.719904 11.585257 29 C 9.459658 8.791322 3.771811 10.753243 10.159595 30 C 10.498890 10.024469 4.287609 11.829375 11.404247 31 C 11.845391 11.243215 5.719867 13.162128 12.614281 32 H 2.750441 3.860001 4.323019 3.979191 4.826950 33 H 4.150027 4.513186 3.632493 5.486138 5.771246 34 H 2.901655 4.138219 4.797315 4.180593 5.133444 35 H 4.585690 3.871392 4.122719 5.609737 5.026203 36 H 3.396510 3.027139 5.370723 4.181603 3.873809 37 H 4.567158 4.653688 4.315415 5.530943 5.601408 38 H 4.050255 2.937783 4.959916 5.113314 4.262213 39 H 3.355468 1.083154 6.668377 3.873819 2.151029 40 H 2.155724 3.873639 8.677656 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727557 4.830875 7.113641 4.420543 5.399415 43 H 7.614371 8.389063 2.218597 8.953262 9.637654 44 H 5.848154 4.977510 7.979135 6.432628 5.630221 45 H 9.289893 9.603789 2.749821 10.659568 10.943626 46 H 7.373698 6.661027 2.676362 8.640319 8.028286 47 H 11.289500 11.234494 4.665269 12.660534 12.614372 48 H 9.794315 8.868643 4.638838 11.035006 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808624 2.546142 9.845983 0.000000 25 C 2.096542 7.723287 5.706258 7.934601 0.000000 26 C 8.868892 3.039610 11.152163 1.406588 9.066561 27 C 7.936429 3.785972 9.804175 1.406209 7.702185 28 C 9.889222 4.425659 12.257746 2.431607 9.869642 29 C 9.059467 4.970884 11.040482 2.431449 8.628035 30 C 9.982931 5.237014 12.215371 2.813406 9.676529 31 C 11.200027 6.645680 13.488120 4.245679 10.739928 32 H 4.987361 4.229477 4.849483 5.704779 6.083199 33 H 3.211532 3.872681 6.152169 4.639146 3.882418 34 H 2.657685 4.647864 5.123997 6.047180 4.151560 35 H 6.444107 4.884755 5.766848 4.929724 6.572524 36 H 6.206068 5.795435 4.357348 6.425140 6.646284 37 H 7.052040 4.632480 5.965935 5.385469 7.644048 38 H 3.708978 5.719585 5.165675 5.633061 3.180314 39 H 4.731568 7.338950 3.378339 7.478493 4.354884 40 H 5.081565 8.537165 2.164755 10.008284 6.384894 41 H 5.827951 9.486183 2.145993 9.897100 5.629580 42 H 1.080824 6.995121 5.199194 8.199047 3.155421 43 H 7.676033 1.079824 9.863070 2.953294 8.538023 44 H 3.141001 8.543580 6.308621 8.499094 1.081058 45 H 9.046949 2.742925 11.397140 2.166785 9.472250 46 H 7.318719 4.048894 8.898935 2.148982 6.977384 47 H 10.750834 5.085910 13.248459 3.414307 10.791172 48 H 9.363700 5.911746 11.191082 3.414182 8.700755 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737439 4.919915 6.828956 6.155798 7.016883 34 H 7.088858 6.485716 8.300268 7.790061 8.618184 35 H 6.265279 4.727598 7.209815 5.916486 7.067706 36 H 7.719060 6.400109 8.782357 7.643940 8.757384 37 H 6.542038 5.591765 7.647042 6.848304 7.788466 38 H 6.968462 5.261095 7.813457 6.331184 7.543003 39 H 8.871362 7.075463 9.757751 8.151957 9.444712 40 H 11.180752 10.266060 12.418306 11.598643 12.618270 41 H 11.281330 9.550890 12.218185 10.634130 11.930881 42 H 9.191275 8.490164 10.293090 9.670342 10.518872 43 H 2.930772 4.329798 4.270005 5.333144 5.316474 44 H 9.628184 8.115853 10.317714 8.917054 9.997306 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332527 3.268790 0.000000 34 H 9.977611 2.631082 1.779306 0.000000 35 H 8.313091 3.063898 4.267087 4.763531 0.000000 36 H 10.040748 2.504037 4.731507 4.558133 1.775899 37 H 9.103288 2.482566 4.865170 4.903084 1.774250 38 H 8.706549 4.050764 2.605249 3.473451 3.495091 39 H 10.594615 4.317731 4.553257 4.597393 3.562720 40 H 13.977863 4.505868 6.160838 4.659640 6.480037 41 H 13.078830 5.804860 6.626886 6.134029 5.586658 42 H 11.782941 4.949549 3.596887 2.559689 6.876188 43 H 6.654801 5.163668 4.723466 5.438748 5.937388 44 H 10.961284 7.016732 4.777739 5.204024 7.174050 45 H 4.590678 6.867139 5.949210 7.117100 6.727759 46 H 4.607560 5.584858 4.428623 5.976746 3.873340 47 H 2.679847 8.980374 7.719561 9.141883 8.228059 48 H 2.681615 8.062938 6.639359 8.306975 6.133097 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004895 4.832112 0.000000 39 H 3.170381 4.718240 2.451170 0.000000 40 H 4.986721 6.178170 6.089540 4.956700 0.000000 41 H 4.538085 6.305107 4.812200 2.502809 4.302947 42 H 6.468264 7.227331 4.536298 5.386980 4.711032 43 H 6.827226 5.587344 6.720150 8.402114 9.377419 44 H 7.336351 8.394760 3.707971 4.753274 7.210399 45 H 8.027528 6.749962 7.501745 9.376929 11.219751 46 H 5.571627 4.981972 4.346246 6.057609 9.511348 47 H 9.767196 8.559511 8.845129 10.815269 13.320745 48 H 7.890361 7.263292 6.407485 8.122903 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532545 7.670434 0.000000 44 H 5.916976 4.170808 9.359757 0.000000 45 H 11.718428 9.246634 2.269484 10.116181 0.000000 46 H 8.533419 7.937040 4.799439 7.367517 4.300682 47 H 13.268787 11.107410 4.719931 11.245475 2.456074 48 H 10.577495 10.065105 6.354234 8.869356 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060175234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001087 -0.000000777 2 9 0.000000323 -0.000001072 -0.000000425 3 9 0.000000028 -0.000000004 -0.000000104 4 8 0.000000041 0.000000662 0.000000170 5 7 -0.000000304 -0.000000381 0.000000895 6 7 0.000000158 -0.000000021 -0.000000548 7 7 -0.000000095 -0.000000004 0.000001229 8 7 -0.000000385 -0.000000723 0.000002058 9 7 -0.000000192 0.000001507 0.000000076 10 6 0.000000014 -0.000000059 -0.000000098 11 6 0.000000125 -0.000000160 -0.000000580 12 6 -0.000000049 -0.000000662 0.000000490 13 6 -0.000000033 -0.000000070 0.000000247 14 6 0.000000153 0.000000323 -0.000001066 15 6 0.000000191 -0.000000375 -0.000000589 16 6 0.000000132 -0.000000589 -0.000000024 17 6 -0.000000134 0.000000485 -0.000000035 18 6 0.000000121 -0.000000230 -0.000000592 19 6 0.000000131 -0.000000570 -0.000000205 20 6 -0.000000068 0.000000519 0.000000042 21 6 -0.000000258 -0.000000783 0.000001581 22 6 0.000000215 -0.000000836 -0.000000691 23 6 -0.000000048 -0.000000034 -0.000000067 24 6 0.000000058 0.000000146 -0.000000399 25 6 -0.000000290 -0.000000263 0.000001973 26 6 0.000000076 -0.000000192 -0.000000484 27 6 -0.000000070 0.000000765 -0.000000148 28 6 0.000000077 0.000000242 -0.000000303 29 6 -0.000000172 0.000001091 -0.000000161 30 6 -0.000000098 0.000000824 -0.000000133 31 6 -0.000000010 0.000001257 -0.000000093 32 1 0.000000131 -0.000000591 -0.000000763 33 1 -0.000000034 -0.000000575 0.000000511 34 1 0.000000007 -0.000001076 0.000000367 35 1 0.000000086 0.000000757 -0.000000907 36 1 0.000000153 0.000000446 -0.000001097 37 1 0.000000274 0.000000248 -0.000001513 38 1 -0.000000150 0.000000569 0.000000613 39 1 -0.000000179 0.000000874 0.000000204 40 1 0.000000180 -0.000000980 -0.000000304 41 1 -0.000000132 0.000000938 0.000000149 42 1 -0.000000095 -0.000001350 0.000001246 43 1 0.000000272 -0.000001163 -0.000000753 44 1 -0.000000465 0.000000261 0.000002230 45 1 0.000000206 -0.000000574 -0.000000699 46 1 -0.000000075 0.000000899 -0.000000158 47 1 0.000000097 0.000000061 -0.000000436 48 1 -0.000000179 0.000001550 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000069 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -1.05D-11 DEPred=-6.89D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.54704167D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 -0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13413 -0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 -0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 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0.00000 0.00000 3.13872 D30 -0.90957 -0.00000 0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 -0.00000 -0.00000 -2.97311 D33 -2.97728 -0.00000 0.00000 -0.00001 -0.00001 -2.97728 D34 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80531 D35 1.24238 -0.00000 0.00000 -0.00000 -0.00000 1.24237 D36 1.18470 0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92651 0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87883 0.00000 0.00000 -0.00000 -0.00000 -0.87883 D39 1.15574 0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 -0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 -0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 -0.00000 -0.00000 1.12562 D48 -3.09331 0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 -0.00000 -0.00000 -2.00133 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 -0.00000 -0.00000 -1.03032 D63 1.96596 -0.00000 0.00000 -0.00001 -0.00001 1.96595 D64 -1.21212 -0.00000 0.00000 -0.00001 -0.00001 -1.21213 D65 -2.13128 0.00000 0.00000 -0.00001 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D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 0.00000 0.00000 0.00000 0.00000 -3.13664 D87 3.13838 0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05838 0.00000 0.00000 0.00004 0.00004 -3.05834 D90 0.08413 0.00000 0.00000 0.00004 0.00004 0.08417 D91 0.08750 0.00000 0.00000 0.00004 0.00004 0.08754 D92 -3.05318 0.00000 0.00000 0.00004 0.00004 -3.05314 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00000 0.00000 0.01122 D103 0.00381 0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13129 D105 3.13760 0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14046 -0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.931503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798317 2.573596 2 9 0 -3.572323 -1.095908 1.759669 3 9 0 -7.055160 -1.116413 -1.391827 4 8 0 -0.881663 0.251769 -1.296566 5 7 0 -2.100866 2.061815 0.695096 6 7 0 1.546231 -1.029830 0.246297 7 7 0 -1.783327 2.763935 -0.428291 8 7 0 -3.431130 3.812775 0.715476 9 7 0 8.647345 1.037871 -1.643442 10 6 0 -1.568005 -0.225717 -0.156631 11 6 0 -0.895567 -1.586820 0.253542 12 6 0 -1.421191 0.808185 0.996138 13 6 0 -3.056806 -0.467986 -0.479439 14 6 0 -0.814545 -2.554459 -0.941468 15 6 0 0.474558 -1.415531 0.869728 16 6 0 -3.985488 -0.887742 0.477580 17 6 0 -3.549153 -0.280410 -1.777048 18 6 0 2.658456 -1.001097 1.070193 19 6 0 -5.327559 -1.112584 0.206106 20 6 0 -4.888649 -0.493084 -2.102009 21 6 0 -3.084932 2.704285 1.356076 22 6 0 2.416298 -1.385625 2.367688 23 6 0 -5.756778 -0.905729 -1.099517 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611860 3.799153 -0.368150 26 6 0 5.139253 -0.614018 1.258917 27 6 0 4.010810 -0.107282 -0.819309 28 6 0 6.345904 -0.201170 0.711870 29 6 0 5.213348 0.307438 -1.376604 30 6 0 6.392707 0.264628 -0.614115 31 6 0 7.636228 0.691119 -1.182596 32 1 0 -1.540983 -2.026094 1.019278 33 1 0 -0.359507 1.019338 1.139400 34 1 0 -1.841209 0.425658 1.925552 35 1 0 -0.158877 -2.148441 -1.712440 36 1 0 -1.805014 -2.721179 -1.371819 37 1 0 -0.415315 -3.518359 -0.614476 38 1 0 -1.052802 1.212441 -1.364473 39 1 0 -2.850143 0.033516 -2.542592 40 1 0 -6.007873 -1.435812 0.984260 41 1 0 -5.258281 -0.344634 -3.109979 42 1 0 -3.504671 2.338146 2.282327 43 1 0 3.104592 -1.445421 3.197566 44 1 0 -2.617175 4.566070 -1.130054 45 1 0 5.127249 -0.977120 2.280976 46 1 0 3.098140 -0.075159 -1.402099 47 1 0 7.255168 -0.238629 1.301743 48 1 0 5.246839 0.665998 -2.399660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457577 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674964 4.289109 6.324007 0.000000 5 N 5.155357 3.642762 6.245111 2.954563 0.000000 6 N 2.575860 5.338000 8.756419 3.149220 4.802188 7 N 6.021776 4.783938 6.616474 2.806756 1.362279 8 N 7.242199 5.020502 6.470797 4.819633 2.199063 9 N 9.388163 12.862910 15.851590 9.567667 11.047229 10 C 3.913738 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110375 6.392895 2.404877 3.867849 12 C 3.743289 2.972527 6.414675 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432486 2.948431 14 C 3.922588 4.126603 6.419975 2.829402 5.063887 15 C 1.768499 4.155887 7.867703 3.051565 4.330732 16 C 5.261365 1.363008 3.601369 3.752307 3.506993 17 C 6.304471 3.629592 3.624829 2.762170 3.700683 18 C 2.554217 6.269527 10.021436 4.438881 5.672149 19 C 6.561743 2.344075 2.353298 4.887277 4.552743 20 C 7.443156 4.124157 2.363614 4.154453 4.703514 21 C 6.040743 3.852519 6.157225 4.231518 1.348350 22 C 1.725421 6.026376 10.193869 5.194647 5.923444 23 C 7.528232 3.603187 1.347453 5.014517 5.039112 24 C 4.000363 7.645585 11.182516 5.224102 6.603766 25 C 7.163259 5.423258 6.704745 4.054562 2.099988 26 C 4.729097 8.739252 12.489298 6.597841 7.739335 27 C 4.998042 8.070465 11.126626 4.928791 6.659654 28 C 6.106560 10.013473 13.596019 7.515097 8.744673 29 C 6.318789 9.433642 12.350866 6.095791 7.801764 30 C 6.798241 10.333814 13.540947 7.306323 8.779789 31 C 8.226543 11.725272 14.803643 8.529976 10.010771 32 H 2.780859 2.353671 6.086633 3.314588 4.138787 33 H 3.351901 3.896304 7.469961 2.606864 2.077618 34 H 3.478416 2.310721 6.369322 3.366453 2.063602 35 H 4.396068 4.981463 6.980444 2.540940 5.224348 36 H 4.792158 3.946023 5.489965 3.113945 5.218879 37 H 3.806422 4.633738 7.103603 3.859610 5.974479 38 H 5.276017 4.629980 6.438370 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339900 3.893333 40 H 6.955267 2.578507 2.616222 5.859021 5.251830 41 H 8.399980 5.207719 2.603164 4.774825 5.498987 42 H 5.943783 3.474259 6.167605 4.903225 2.136897 43 H 2.457794 6.838925 11.153086 6.242427 6.757208 44 H 8.098456 6.428126 7.214904 4.653270 3.141503 45 H 4.459626 8.715987 12.724779 7.100422 7.999737 46 H 4.926663 7.452099 10.206558 3.994602 5.999546 47 H 6.805867 10.871024 14.588054 8.555683 9.653778 48 H 7.141062 9.908680 12.471243 6.240748 8.094108 6 7 8 9 10 6 N 0.000000 7 N 5.092513 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642124 12.615631 0.000000 10 C 3.241514 3.009682 4.532243 10.400031 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411319 1.555437 13 C 4.693645 3.474144 4.460140 11.857894 1.542538 14 C 3.050990 5.430213 7.080512 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577040 16 C 5.538374 4.359456 4.739068 12.953578 2.585483 17 C 5.533398 3.768995 4.793826 12.268263 2.560017 18 C 1.384441 6.012517 7.770601 6.883894 4.468701 19 C 6.874405 5.290693 5.302364 14.259846 3.879736 20 C 6.870976 4.801305 5.348178 13.630012 3.857804 21 C 6.051685 2.209457 1.326262 12.223762 3.629637 22 C 2.320325 6.532474 7.996599 7.796694 4.857185 23 C 7.427015 5.450256 5.564811 14.544833 4.347098 24 C 2.462242 6.700530 8.589661 5.409710 5.570159 25 C 6.402058 1.327313 1.358541 11.662793 4.163407 26 C 3.756076 7.885389 9.661433 4.843463 6.865994 27 C 2.839148 6.478334 8.550139 4.846445 5.619284 28 C 4.892882 8.727899 10.568924 3.518430 7.961460 29 C 4.227274 7.475771 9.559874 3.520947 6.910814 30 C 5.089623 8.551527 10.529242 2.596307 7.988909 31 C 6.487794 9.674377 11.654777 1.164033 9.306509 32 H 3.334805 5.009847 6.144700 10.967223 2.150546 33 H 2.937441 2.743818 4.173472 9.426979 2.165717 34 H 4.051307 3.318353 3.932517 11.096048 2.198730 35 H 2.827602 5.330977 7.220700 9.365195 2.846586 36 H 4.087762 5.565715 7.049369 11.111077 2.785710 37 H 3.283499 6.432211 8.037999 10.195577 3.518495 38 H 3.791745 1.953776 4.091989 9.705727 1.947464 39 H 5.313823 3.614354 5.023480 11.576244 2.721009 40 H 7.600914 6.122088 5.853163 15.093023 4.741138 41 H 7.618101 5.378657 5.937730 14.050924 4.728059 42 H 6.403147 3.239101 2.152896 12.836427 4.033929 43 H 3.363211 7.399816 8.747860 7.766866 5.879751 44 H 7.109317 2.106054 2.153127 11.815294 5.000954 45 H 4.119028 8.312142 9.931754 5.643786 7.164703 46 H 2.457037 5.730400 7.888696 5.664870 4.831850 47 H 5.859345 9.680021 11.443537 3.498818 8.942897 48 H 4.855041 7.596767 9.742352 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539786 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175927 3.117802 1.398045 3.853119 4.508253 17 C 3.587690 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457544 4.424162 2.458007 4.874754 5.847797 20 C 4.763358 4.828569 2.447246 4.711099 6.200493 21 C 4.941910 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628205 6.237232 4.770224 2.452578 23 C 5.091760 5.111417 2.804633 5.212385 6.554950 24 C 4.958616 5.569066 7.078229 5.360966 3.596194 25 C 5.686903 3.496407 4.291717 6.627777 6.184760 26 C 6.194851 6.717972 8.379653 6.637372 4.749029 27 C 5.235702 5.800048 7.084971 5.411806 4.131518 28 C 7.387083 7.837561 9.481632 7.716444 5.997691 29 C 6.600336 7.063835 8.354737 6.686949 5.520033 30 C 7.569652 7.996585 9.478826 7.745895 6.328445 31 C 8.946677 9.316514 10.778633 9.055798 7.742063 32 H 1.093561 2.836903 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839058 4.260862 3.141261 35 H 2.173296 4.203745 3.569623 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423142 2.761005 3.798056 3.772362 39 H 3.776800 3.894179 2.133264 3.661267 4.979689 40 H 5.166471 5.106204 3.433351 5.650704 6.483474 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514321 7.241447 5.806995 3.512379 44 H 6.537302 4.480264 5.094928 7.347583 7.024065 45 H 6.384085 6.907981 8.652044 6.940970 4.881738 46 H 4.579952 5.191935 6.236102 4.654913 3.720347 47 H 8.327714 8.744622 10.467187 8.689955 6.895535 48 H 7.060015 7.484269 8.597888 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867356 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805970 4.352054 6.840913 4.573871 5.043304 22 C 6.693524 7.347581 1.374771 8.044521 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846110 1.474391 9.299759 9.217418 25 C 4.956722 4.416599 7.272377 5.641804 5.158811 26 C 9.162222 9.209602 2.517896 10.531435 10.576827 27 C 8.138293 7.622354 2.489575 9.448134 8.999696 28 C 10.356830 10.203585 3.790191 11.719906 11.585262 29 C 9.459653 8.791322 3.771811 10.753239 10.159596 30 C 10.498889 10.024473 4.287608 11.829374 11.404251 31 C 11.845390 11.243220 5.719867 13.162128 12.614286 32 H 2.750434 3.860000 4.323019 3.979184 4.826948 33 H 4.150023 4.513187 3.632499 5.486134 5.771246 34 H 2.901650 4.138218 4.797318 4.180588 5.133442 35 H 4.585684 3.871393 4.122719 5.609731 5.026202 36 H 3.396503 3.027141 5.370723 4.181596 3.873808 37 H 4.567151 4.653690 4.315412 5.530936 5.601407 38 H 4.050256 2.937787 4.959917 5.113316 4.262217 39 H 3.355468 1.083154 6.668381 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727552 4.830874 7.113645 4.420537 5.399413 43 H 7.614365 8.389061 2.218597 8.953255 9.637652 44 H 5.848147 4.977505 7.979143 6.432621 5.630216 45 H 9.289898 9.603797 2.749820 10.659571 10.943632 46 H 7.373688 6.661022 2.676362 8.640311 8.028283 47 H 11.289505 11.234502 4.665269 12.660538 12.614379 48 H 9.794308 8.868642 4.638838 11.035001 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118681 8.891062 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706252 7.934615 0.000000 26 C 8.868923 3.039611 11.152165 1.406588 9.066597 27 C 7.936420 3.785971 9.804173 1.406209 7.702178 28 C 9.889253 4.425659 12.257749 2.431607 9.869679 29 C 9.059463 4.970882 11.040481 2.431449 8.628032 30 C 9.982947 5.237013 12.215373 2.813405 9.676549 31 C 11.200043 6.645679 13.488122 4.245679 10.739950 32 H 4.987353 4.229478 4.849478 5.704779 6.083193 33 H 3.211531 3.872678 6.152167 4.639155 3.882418 34 H 2.657685 4.647860 5.123993 6.047186 4.151559 35 H 6.444109 4.884758 5.766845 4.929724 6.572527 36 H 6.206066 5.795437 4.357344 6.425140 6.646283 37 H 7.052037 4.632482 5.965931 5.385466 7.644048 38 H 3.708981 5.719583 5.165678 5.633065 3.180315 39 H 4.731569 7.338952 3.378339 7.478498 4.354882 40 H 5.081559 8.537157 2.164755 10.008281 6.384887 41 H 5.827950 9.486183 2.145993 9.897103 5.629577 42 H 1.080824 6.995115 5.199190 8.199056 3.155421 43 H 7.676024 1.079824 9.863065 2.953294 8.538016 44 H 3.141000 8.543578 6.308615 8.499109 1.081058 45 H 9.046994 2.742927 11.397143 2.166785 9.472301 46 H 7.318690 4.048892 8.898931 2.148982 6.977353 47 H 10.750877 5.085911 13.248464 3.414307 10.791222 48 H 9.363684 5.911744 11.191080 3.414182 8.700738 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417767 33 H 5.737465 4.919907 6.828979 6.155794 7.016894 34 H 7.088878 6.485708 8.300287 7.790057 8.618191 35 H 6.265269 4.727611 7.209807 5.916497 7.067706 36 H 7.719050 6.400119 8.782349 7.643948 8.757384 37 H 6.542019 5.591778 7.647026 6.848314 7.788462 38 H 6.968477 5.261087 7.813471 6.331178 7.543009 39 H 8.871371 7.075465 9.757760 8.151960 9.444719 40 H 11.180751 10.266054 12.418306 11.598638 12.618268 41 H 11.281335 9.550892 12.218192 10.634134 11.930886 42 H 9.191304 8.490154 10.293118 9.670337 10.518885 43 H 2.930774 4.329796 4.270005 5.333141 5.316473 44 H 9.628223 8.115847 10.317754 8.917053 9.997328 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332537 3.268787 0.000000 34 H 9.977619 2.631075 1.779307 0.000000 35 H 8.313092 3.063898 4.267091 4.763529 0.000000 36 H 10.040748 2.504036 4.731509 4.558129 1.775899 37 H 9.103285 2.482567 4.865171 4.903079 1.774250 38 H 8.706555 4.050764 2.605249 3.473453 3.495097 39 H 10.594622 4.317733 4.553260 4.597394 3.562724 40 H 13.977861 4.505859 6.160833 4.659634 6.480029 41 H 13.078836 5.804858 6.626886 6.134028 5.586658 42 H 11.782955 4.949540 3.596886 2.559688 6.876188 43 H 6.654799 5.163669 4.723459 5.438741 5.937392 44 H 10.961309 7.016726 4.777739 5.204024 7.174054 45 H 4.590679 6.867135 5.949247 7.117129 6.727741 46 H 4.607560 5.584861 4.428597 5.976726 3.873367 47 H 2.679847 8.980372 7.719593 9.141909 8.228046 48 H 2.681615 8.062941 6.639346 8.306964 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832116 0.000000 39 H 3.170386 4.718245 2.451176 0.000000 40 H 4.986712 6.178160 6.089542 4.956700 0.000000 41 H 4.538086 6.305108 4.812206 2.502809 4.302947 42 H 6.468259 7.227326 4.536301 5.386982 4.711025 43 H 6.827229 5.587349 6.720145 8.402115 9.377410 44 H 7.336351 8.394760 3.707971 4.753271 7.210392 45 H 8.027510 6.749930 7.501767 9.376939 11.219751 46 H 5.571647 4.982001 4.346222 6.057607 9.511339 47 H 9.767183 8.559487 8.845149 10.815280 13.320747 48 H 7.890377 7.263312 6.407471 8.122904 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916972 4.170808 9.359751 0.000000 45 H 11.718433 9.246677 2.269490 10.116234 0.000000 46 H 8.533419 7.937012 4.799435 7.367485 4.300682 47 H 13.268795 11.107450 4.719934 11.245529 2.456075 48 H 10.577498 10.065089 6.354231 8.869339 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064177173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000261 -0.000001131 -0.000000823 2 9 0.000000033 -0.000001169 -0.000000087 3 9 -0.000000038 -0.000000013 -0.000000109 4 8 -0.000000236 0.000000343 0.000000246 5 7 -0.000000028 -0.000000590 0.000001274 6 7 -0.000000005 -0.000000006 -0.000000391 7 7 -0.000000466 0.000000017 0.000001580 8 7 -0.000000255 -0.000000522 0.000001838 9 7 -0.000000265 0.000001487 0.000000103 10 6 -0.000000043 -0.000000118 0.000000164 11 6 0.000000157 -0.000000214 -0.000000666 12 6 -0.000000007 -0.000000469 0.000000470 13 6 0.000000024 -0.000000048 -0.000000317 14 6 0.000000196 0.000000375 -0.000001081 15 6 0.000000225 -0.000000302 -0.000000742 16 6 0.000000101 -0.000000534 -0.000000364 17 6 0.000000011 0.000000467 0.000000292 18 6 0.000000115 -0.000000281 -0.000000583 19 6 0.000000072 -0.000000584 -0.000000134 20 6 -0.000000053 0.000000510 0.000000090 21 6 -0.000000048 -0.000001067 0.000001240 22 6 0.000000286 -0.000000821 -0.000000698 23 6 0.000000125 0.000000010 -0.000000088 24 6 0.000000098 0.000000111 -0.000000407 25 6 -0.000000442 0.000000146 0.000001800 26 6 0.000000107 -0.000000091 -0.000000531 27 6 -0.000000063 0.000000729 -0.000000225 28 6 -0.000000019 0.000000212 -0.000000299 29 6 -0.000000152 0.000001067 -0.000000082 30 6 -0.000000116 0.000000838 -0.000000165 31 6 0.000000057 0.000001278 -0.000000120 32 1 0.000000319 -0.000000604 -0.000000830 33 1 -0.000000057 -0.000000528 0.000000535 34 1 0.000000104 -0.000000995 0.000000286 35 1 0.000000096 0.000000755 -0.000000929 36 1 0.000000182 0.000000461 -0.000001088 37 1 0.000000278 0.000000233 -0.000001543 38 1 -0.000000224 0.000000465 0.000000676 39 1 -0.000000118 0.000000905 0.000000209 40 1 0.000000155 -0.000000992 -0.000000286 41 1 -0.000000145 0.000000929 0.000000162 42 1 -0.000000105 -0.000001335 0.000001304 43 1 0.000000304 -0.000001164 -0.000000768 44 1 -0.000000483 0.000000300 0.000002241 45 1 0.000000192 -0.000000573 -0.000000629 46 1 -0.000000052 0.000000893 -0.000000149 47 1 0.000000100 0.000000076 -0.000000423 48 1 -0.000000180 0.000001546 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002241 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000075 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 9.09D-13 DEPred=-8.93D-12 R=-1.02D-01 Trust test=-1.02D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-6.70675737D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 -0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 -0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 1.09304 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.084905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798336 2.573590 2 9 0 -3.572333 -1.095915 1.759669 3 9 0 -7.055163 -1.116397 -1.391835 4 8 0 -0.881666 0.251764 -1.296562 5 7 0 -2.100859 2.061812 0.695104 6 7 0 1.546228 -1.029834 0.246295 7 7 0 -1.783317 2.763934 -0.428281 8 7 0 -3.431114 3.812778 0.715489 9 7 0 8.647338 1.037882 -1.643445 10 6 0 -1.568007 -0.225723 -0.156627 11 6 0 -0.895569 -1.586827 0.253539 12 6 0 -1.421189 0.808178 0.996143 13 6 0 -3.056808 -0.467987 -0.479437 14 6 0 -0.814547 -2.554460 -0.941475 15 6 0 0.474557 -1.415541 0.869724 16 6 0 -3.985493 -0.887743 0.477579 17 6 0 -3.549152 -0.280406 -1.777046 18 6 0 2.658455 -1.001102 1.070191 19 6 0 -5.327564 -1.112580 0.206101 20 6 0 -4.888648 -0.493073 -2.102011 21 6 0 -3.084922 2.704284 1.356085 22 6 0 2.416299 -1.385639 2.367683 23 6 0 -5.756780 -0.905719 -1.099522 24 6 0 3.951661 -0.572755 0.506307 25 6 0 -2.611845 3.799156 -0.368137 26 6 0 5.139243 -0.613972 1.258929 27 6 0 4.010814 -0.107322 -0.819325 28 6 0 6.345892 -0.201122 0.711883 29 6 0 5.213351 0.307400 -1.376620 30 6 0 6.392702 0.264634 -0.614117 31 6 0 7.636223 0.691128 -1.182598 32 1 0 -1.540983 -2.026104 1.019275 33 1 0 -0.359504 1.019327 1.139405 34 1 0 -1.841208 0.425651 1.925556 35 1 0 -0.158881 -2.148438 -1.712446 36 1 0 -1.805016 -2.721178 -1.371825 37 1 0 -0.415316 -3.518362 -0.614488 38 1 0 -1.052802 1.212436 -1.364466 39 1 0 -2.850139 0.033522 -2.542587 40 1 0 -6.007881 -1.435809 0.984253 41 1 0 -5.258277 -0.344618 -3.109981 42 1 0 -3.504663 2.338145 2.282336 43 1 0 3.104593 -1.445442 3.197559 44 1 0 -2.617155 4.566076 -1.130038 45 1 0 5.127234 -0.977037 2.281002 46 1 0 3.098150 -0.075233 -1.402126 47 1 0 7.255150 -0.238544 1.301768 48 1 0 5.246847 0.665927 -2.399688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457589 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674964 4.289111 6.324003 0.000000 5 N 5.155361 3.642769 6.245115 2.954563 0.000000 6 N 2.575860 5.338009 8.756420 3.149218 4.802182 7 N 6.021778 4.783945 6.616477 2.806758 1.362279 8 N 7.242203 5.020510 6.470805 4.819633 2.199063 9 N 9.388164 12.862917 15.851586 9.567666 11.047216 10 C 3.913738 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110384 6.392899 2.404875 3.867850 12 C 3.743292 2.972534 6.414678 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948435 14 C 3.922587 4.126611 6.419979 2.829397 5.063888 15 C 1.768499 4.155897 7.867707 3.051564 4.330732 16 C 5.261373 1.363008 3.601370 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762164 3.700684 18 C 2.554217 6.269536 10.021438 4.438879 5.672142 19 C 6.561752 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703516 21 C 6.040748 3.852526 6.157230 4.231517 1.348350 22 C 1.725421 6.026387 10.193874 5.194646 5.923441 23 C 7.528239 3.603186 1.347453 5.014512 5.039115 24 C 4.000363 7.645594 11.182516 5.224099 6.603755 25 C 7.163262 5.423266 6.704752 4.054564 2.099989 26 C 4.729097 8.739254 12.489296 6.597831 7.739301 27 C 4.998042 8.070479 11.126627 4.928798 6.659668 28 C 6.106560 10.013476 13.596015 7.515088 8.744641 29 C 6.318790 9.433655 12.350865 6.095796 7.801774 30 C 6.798242 10.333822 13.540944 7.306321 8.779777 31 C 8.226543 11.725280 14.803639 8.529974 10.010759 32 H 2.780858 2.353682 6.086641 3.314587 4.138793 33 H 3.351903 3.896312 7.469963 2.606865 2.077617 34 H 3.478422 2.310730 6.369327 3.366453 2.063602 35 H 4.396068 4.981470 6.980445 2.540934 5.224345 36 H 4.792158 3.946029 5.489969 3.113941 5.218881 37 H 3.806421 4.633749 7.103609 3.859605 5.974481 38 H 5.276017 4.629983 6.438365 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339892 3.893332 40 H 6.955278 2.578506 2.616222 5.859019 5.251836 41 H 8.399981 5.207719 2.603164 4.774818 5.498988 42 H 5.943790 3.474266 6.167612 4.903225 2.136897 43 H 2.457793 6.838936 11.153092 6.242427 6.757207 44 H 8.098458 6.428134 7.214911 4.653272 3.141504 45 H 4.459626 8.715984 12.724777 7.100408 7.999687 46 H 4.926664 7.452119 10.206561 3.994621 5.999586 47 H 6.805867 10.871023 14.588049 8.555670 9.653734 48 H 7.141063 9.908696 12.471242 6.240759 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960243 2.263519 0.000000 9 N 7.633631 10.642108 12.615611 0.000000 10 C 3.241513 3.009685 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570172 2.446447 3.625767 10.411313 1.555438 13 C 4.693645 3.474149 4.460146 11.857891 1.542538 14 C 3.050991 5.430212 7.080515 10.145194 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538378 4.359462 4.739076 12.953579 2.585484 17 C 5.533394 3.768998 4.793831 12.268256 2.560016 18 C 1.384441 6.012508 7.770593 6.883894 4.468699 19 C 6.874408 5.290698 5.302372 14.259846 3.879737 20 C 6.870974 4.801307 5.348184 13.630005 3.857804 21 C 6.051680 2.209456 1.326262 12.223748 3.629638 22 C 2.320325 6.532469 7.996595 7.796695 4.857185 23 C 7.427016 5.450259 5.564818 14.544829 4.347098 24 C 2.462242 6.700517 8.589647 5.409710 5.570157 25 C 6.402050 1.327313 1.358541 11.662772 4.163410 26 C 3.756078 7.885351 9.661390 4.843463 6.865984 27 C 2.839147 6.478347 8.550154 4.846445 5.619291 28 C 4.892883 8.727862 10.568882 3.518430 7.961452 29 C 4.227273 7.475780 9.559884 3.520947 6.910819 30 C 5.089623 8.551511 10.529224 2.596307 7.988907 31 C 6.487795 9.674361 11.654758 1.164033 9.306507 32 H 3.334805 5.009852 6.144708 10.967223 2.150547 33 H 2.937435 2.743818 4.173471 9.426973 2.165717 34 H 4.051306 3.318353 3.932518 11.096044 2.198730 35 H 2.827603 5.330973 7.220698 9.365196 2.846585 36 H 4.087762 5.565717 7.049374 11.111077 2.785710 37 H 3.283500 6.432211 8.038003 10.195578 3.518495 38 H 3.791740 1.953776 4.091988 9.705721 1.947463 39 H 5.313816 3.614354 5.023482 11.576234 2.721006 40 H 7.600919 6.122094 5.853172 15.093025 4.741139 41 H 7.618097 5.378658 5.937735 14.050914 4.728057 42 H 6.403144 3.239100 2.152896 12.836416 4.033930 43 H 3.363211 7.399813 8.747859 7.766868 5.879752 44 H 7.109309 2.106054 2.153127 11.815268 5.000957 45 H 4.119031 8.312087 9.931691 5.643786 7.164688 46 H 2.457034 5.730442 7.888740 5.664870 4.831866 47 H 5.859347 9.679971 11.443478 3.498818 8.942884 48 H 4.855039 7.596795 9.742382 3.503370 7.229702 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853124 4.508259 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693383 4.463459 5.945568 4.303657 2.231895 19 C 4.457549 4.424166 2.458007 4.874759 5.847802 20 C 4.763359 4.828570 2.447246 4.711099 6.200493 21 C 4.941913 2.548094 3.665138 6.171530 5.466205 22 C 3.934279 4.628204 6.237233 4.770224 2.452578 23 C 5.091764 5.111419 2.804633 5.212389 6.554953 24 C 4.958616 5.569060 7.078227 5.360967 3.596195 25 C 5.686906 3.496408 4.291723 6.627778 6.184759 26 C 6.194853 6.717948 8.379646 6.637385 4.749030 27 C 5.235701 5.800062 7.084975 5.411794 4.131517 28 C 7.387084 7.837540 9.481625 7.716455 5.997692 29 C 6.600335 7.063845 8.354741 6.686939 5.520032 30 C 7.569652 7.996579 9.478824 7.745895 6.328445 31 C 8.946678 9.316508 10.778631 9.055799 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203743 3.569623 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761003 3.798052 3.772360 39 H 3.776797 3.894176 2.133264 3.661263 4.979684 40 H 5.166477 5.106209 3.433352 5.650711 6.483482 41 H 5.647085 5.736936 3.432412 5.415954 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514322 7.241449 5.806995 3.512379 44 H 6.537305 4.480265 5.094935 7.347584 7.024064 45 H 6.384090 6.907944 8.652034 6.940993 4.881741 46 H 4.579949 5.191968 6.236113 4.654886 3.720345 47 H 8.327717 8.744592 10.467177 8.689972 6.895537 48 H 7.060013 7.484290 8.597895 7.016963 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805977 4.352056 6.840906 4.573878 5.043308 22 C 6.693530 7.347579 1.374771 8.044527 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943454 7.846105 1.474391 9.299761 9.217415 25 C 4.956730 4.416604 7.272367 5.641811 5.158816 26 C 9.162219 9.209593 2.517896 10.531434 10.576820 27 C 8.138301 7.622353 2.489576 9.448140 8.999695 28 C 10.356827 10.203575 3.790191 11.719904 11.585254 29 C 9.459660 8.791321 3.771811 10.753244 10.159593 30 C 10.498891 10.024467 4.287609 11.829376 11.404245 31 C 11.845392 11.243214 5.719867 13.162129 12.614279 32 H 2.750442 3.860002 4.323019 3.979193 4.826952 33 H 4.150028 4.513186 3.632493 5.486138 5.771246 34 H 2.901655 4.138218 4.797316 4.180594 5.133443 35 H 4.585687 3.871390 4.122721 5.609734 5.026200 36 H 3.396507 3.027141 5.370724 4.181601 3.873810 37 H 4.567158 4.653690 4.315415 5.530944 5.601410 38 H 4.050255 2.937782 4.959913 5.113314 4.262212 39 H 3.355468 1.083154 6.668374 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976605 3.404551 1.083821 42 H 3.727559 4.830876 7.113641 4.420545 5.399417 43 H 7.614371 8.389060 2.218597 8.953262 9.637653 44 H 5.848155 4.977511 7.979132 6.432629 5.630222 45 H 9.289893 9.603787 2.749821 10.659568 10.943624 46 H 7.373701 6.661027 2.676362 8.640321 8.028285 47 H 11.289500 11.234491 4.665269 12.660534 12.614370 48 H 9.794318 8.868642 4.638838 11.035008 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118687 8.891066 0.000000 24 C 7.808624 2.546142 9.845983 0.000000 25 C 2.096542 7.723279 5.706259 7.934599 0.000000 26 C 8.868887 3.039609 11.152162 1.406588 9.066554 27 C 7.936435 3.785973 9.804174 1.406209 7.702191 28 C 9.889218 4.425659 12.257745 2.431607 9.869636 29 C 9.059474 4.970884 11.040481 2.431450 8.628041 30 C 9.982933 5.237014 12.215370 2.813406 9.676530 31 C 11.200030 6.645680 13.488119 4.245680 10.739929 32 H 4.987361 4.229477 4.849485 5.704779 6.083200 33 H 3.211531 3.872675 6.152169 4.639147 3.882418 34 H 2.657685 4.647861 5.123997 6.047183 4.151560 35 H 6.444107 4.884759 5.766845 4.929726 6.572524 36 H 6.206070 5.795437 4.357348 6.425141 6.646287 37 H 7.052041 4.632483 5.965936 5.385469 7.644050 38 H 3.708979 5.719580 5.165674 5.633059 3.180315 39 H 4.731569 7.338947 3.378339 7.478490 4.354885 40 H 5.081567 8.537166 2.164755 10.008286 6.384895 41 H 5.827952 9.486182 2.145993 9.897098 5.629581 42 H 1.080824 6.995115 5.199197 8.199048 3.155421 43 H 7.676025 1.079824 9.863070 2.953294 8.538013 44 H 3.141001 8.543572 6.308622 8.499092 1.081058 45 H 9.046939 2.742925 11.397139 2.166785 9.472238 46 H 7.318731 4.048894 8.898936 2.148982 6.977397 47 H 10.750827 5.085910 13.248458 3.414307 10.791163 48 H 9.363712 5.911746 11.191081 3.414182 8.700768 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737436 4.919923 6.828954 6.155806 7.016887 34 H 7.088857 6.485722 8.300268 7.790068 8.618187 35 H 6.265283 4.727597 7.209818 5.916485 7.067707 36 H 7.719062 6.400108 8.782359 7.643938 8.757385 37 H 6.542040 5.591759 7.647044 6.848298 7.788464 38 H 6.968457 5.261098 7.813453 6.331186 7.543003 39 H 8.871358 7.075461 9.757747 8.151955 9.444709 40 H 11.180753 10.266062 12.418307 11.598645 12.618271 41 H 11.281327 9.550888 12.218182 10.634128 11.930878 42 H 9.191271 8.490171 10.293087 9.670349 10.518875 43 H 2.930772 4.329798 4.270004 5.333144 5.316474 44 H 9.628176 8.115859 10.317707 8.917060 9.997305 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977615 2.631081 1.779306 0.000000 35 H 8.313093 3.063898 4.267089 4.763531 0.000000 36 H 10.040749 2.504037 4.731508 4.558133 1.775899 37 H 9.103287 2.482567 4.865170 4.903084 1.774250 38 H 8.706549 4.050764 2.605250 3.473451 3.495091 39 H 10.594612 4.317732 4.553257 4.597392 3.562717 40 H 13.977864 4.505869 6.160838 4.659641 6.480034 41 H 13.078827 5.804862 6.626885 6.134029 5.586655 42 H 11.782944 4.949549 3.596886 2.559689 6.876188 43 H 6.654801 5.163668 4.723458 5.438744 5.937392 44 H 10.961284 7.016732 4.777739 5.204024 7.174051 45 H 4.590679 6.867140 5.949202 7.117096 6.727765 46 H 4.607560 5.584857 4.428636 5.976756 3.873335 47 H 2.679847 8.980374 7.719557 9.141882 8.228064 48 H 2.681615 8.062938 6.639371 8.306984 6.133094 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718242 2.451169 0.000000 40 H 4.986718 6.178170 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812199 2.502809 4.302947 42 H 6.468264 7.227332 4.536299 5.386982 4.711034 43 H 6.827228 5.587349 6.720144 8.402110 9.377421 44 H 7.336355 8.394761 3.707972 4.753275 7.210400 45 H 8.027532 6.749967 7.501738 9.376925 11.219751 46 H 5.571623 4.981962 4.346253 6.057609 9.511350 47 H 9.767199 8.559514 8.845124 10.815265 13.320746 48 H 7.890358 7.263284 6.407490 8.122902 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532544 7.670426 0.000000 44 H 5.916977 4.170808 9.359747 0.000000 45 H 11.718425 9.246625 2.269483 10.116168 0.000000 46 H 8.533417 7.937052 4.799439 7.367530 4.300682 47 H 13.268784 11.107404 4.719931 11.245465 2.456074 48 H 10.577492 10.065117 6.354235 8.869369 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060186021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000287 -0.000001043 -0.000000783 2 9 0.000000331 -0.000001049 -0.000000531 3 9 0.000000078 0.000000002 -0.000000091 4 8 0.000000077 0.000000687 0.000000140 5 7 -0.000000293 -0.000000413 0.000000887 6 7 0.000000262 0.000000061 -0.000000616 7 7 -0.000000070 0.000000056 0.000001164 8 7 -0.000000378 -0.000000763 0.000002066 9 7 -0.000000132 0.000001531 0.000000045 10 6 0.000000048 -0.000000019 -0.000000114 11 6 0.000000162 -0.000000241 -0.000000625 12 6 -0.000000076 -0.000000692 0.000000495 13 6 -0.000000007 -0.000000068 0.000000319 14 6 0.000000133 0.000000343 -0.000001057 15 6 0.000000069 -0.000000394 -0.000000444 16 6 0.000000090 -0.000000641 0.000000188 17 6 -0.000000155 0.000000508 -0.000000139 18 6 0.000000152 -0.000000220 -0.000000547 19 6 0.000000158 -0.000000558 -0.000000227 20 6 -0.000000100 0.000000512 0.000000033 21 6 -0.000000333 -0.000000714 0.000001629 22 6 0.000000202 -0.000000877 -0.000000729 23 6 -0.000000113 -0.000000051 -0.000000067 24 6 0.000000046 0.000000134 -0.000000433 25 6 -0.000000273 -0.000000293 0.000001964 26 6 0.000000057 -0.000000131 -0.000000481 27 6 -0.000000019 0.000000703 -0.000000143 28 6 0.000000108 0.000000240 -0.000000364 29 6 -0.000000141 0.000001111 -0.000000126 30 6 -0.000000085 0.000000834 -0.000000149 31 6 -0.000000166 0.000001198 -0.000000012 32 1 0.000000109 -0.000000611 -0.000000753 33 1 -0.000000017 -0.000000574 0.000000502 34 1 -0.000000005 -0.000001087 0.000000384 35 1 0.000000105 0.000000759 -0.000000914 36 1 0.000000141 0.000000451 -0.000001101 37 1 0.000000274 0.000000250 -0.000001506 38 1 -0.000000149 0.000000569 0.000000624 39 1 -0.000000168 0.000000873 0.000000189 40 1 0.000000185 -0.000000975 -0.000000317 41 1 -0.000000126 0.000000936 0.000000147 42 1 -0.000000088 -0.000001354 0.000001242 43 1 0.000000260 -0.000001180 -0.000000772 44 1 -0.000000466 0.000000248 0.000002237 45 1 0.000000210 -0.000000589 -0.000000699 46 1 -0.000000086 0.000000927 -0.000000154 47 1 0.000000085 0.000000045 -0.000000451 48 1 -0.000000183 0.000001560 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000085 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.73D-11 DEPred=-1.08D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.55602850D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.611694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798309 2.573598 2 9 0 -3.572321 -1.095906 1.759669 3 9 0 -7.055160 -1.116417 -1.391826 4 8 0 -0.881663 0.251770 -1.296566 5 7 0 -2.100868 2.061816 0.695095 6 7 0 1.546231 -1.029830 0.246298 7 7 0 -1.783330 2.763936 -0.428293 8 7 0 -3.431134 3.812774 0.715473 9 7 0 8.647347 1.037867 -1.643442 10 6 0 -1.568005 -0.225716 -0.156631 11 6 0 -0.895567 -1.586818 0.253542 12 6 0 -1.421192 0.808187 0.996137 13 6 0 -3.056805 -0.467986 -0.479439 14 6 0 -0.814543 -2.554458 -0.941467 15 6 0 0.474558 -1.415528 0.869729 16 6 0 -3.985487 -0.887741 0.477581 17 6 0 -3.549153 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327558 -1.112585 0.206107 20 6 0 -4.888649 -0.493087 -2.102009 21 6 0 -3.084935 2.704285 1.356074 22 6 0 2.416298 -1.385619 2.367690 23 6 0 -5.756777 -0.905732 -1.099516 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611865 3.799153 -0.368153 26 6 0 5.139256 -0.614032 1.258913 27 6 0 4.010809 -0.107271 -0.819304 28 6 0 6.345907 -0.201185 0.711866 29 6 0 5.213348 0.307448 -1.376599 30 6 0 6.392708 0.264625 -0.614115 31 6 0 7.636230 0.691116 -1.182595 32 1 0 -1.540983 -2.026092 1.019279 33 1 0 -0.359508 1.019341 1.139399 34 1 0 -1.841210 0.425660 1.925551 35 1 0 -0.158876 -2.148439 -1.712439 36 1 0 -1.805012 -2.721178 -1.371818 37 1 0 -0.415313 -3.518357 -0.614474 38 1 0 -1.052803 1.212442 -1.364473 39 1 0 -2.850144 0.033513 -2.542593 40 1 0 -6.007872 -1.435813 0.984262 41 1 0 -5.258281 -0.344639 -3.109979 42 1 0 -3.504674 2.338146 2.282325 43 1 0 3.104591 -1.445413 3.197568 44 1 0 -2.617180 4.566069 -1.130057 45 1 0 5.127254 -0.977145 2.280969 46 1 0 3.098137 -0.075138 -1.402092 47 1 0 7.255173 -0.238654 1.301736 48 1 0 5.246837 0.666017 -2.399653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457574 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674963 4.289108 6.324008 0.000000 5 N 5.155354 3.642761 6.245111 2.954563 0.000000 6 N 2.575861 5.338000 8.756419 3.149221 4.802190 7 N 6.021773 4.783937 6.616474 2.806756 1.362279 8 N 7.242195 5.020500 6.470796 4.819633 2.199063 9 N 9.388163 12.862909 15.851592 9.567669 11.047233 10 C 3.913736 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110374 6.392894 2.404877 3.867848 12 C 3.743286 2.972526 6.414675 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948431 14 C 3.922589 4.126603 6.419975 2.829402 5.063887 15 C 1.768499 4.155885 7.867702 3.051565 4.330732 16 C 5.261363 1.363008 3.601369 3.752307 3.506992 17 C 6.304470 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269526 10.021436 4.438881 5.672151 19 C 6.561741 2.344076 2.353298 4.887277 4.552742 20 C 7.443155 4.124157 2.363614 4.154454 4.703514 21 C 6.040740 3.852517 6.157224 4.231518 1.348350 22 C 1.725421 6.026374 10.193868 5.194647 5.923443 23 C 7.528231 3.603187 1.347453 5.014517 5.039111 24 C 4.000363 7.645585 11.182516 5.224103 6.603769 25 C 7.163256 5.423256 6.704745 4.054562 2.099988 26 C 4.729097 8.739253 12.489298 6.597844 7.739345 27 C 4.998041 8.070463 11.126627 4.928790 6.659650 28 C 6.106560 10.013474 13.596020 7.515100 8.744682 29 C 6.318789 9.433640 12.350866 6.095790 7.801761 30 C 6.798241 10.333814 13.540948 7.306324 8.779793 31 C 8.226542 11.725272 14.803644 8.529977 10.010776 32 H 2.780859 2.353670 6.086631 3.314588 4.138787 33 H 3.351899 3.896303 7.469960 2.606863 2.077618 34 H 3.478413 2.310720 6.369322 3.366453 2.063602 35 H 4.396069 4.981463 6.980444 2.540940 5.224347 36 H 4.792160 3.946024 5.489964 3.113945 5.218878 37 H 3.806424 4.633738 7.103602 3.859610 5.974479 38 H 5.276015 4.629980 6.438371 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339901 3.893334 40 H 6.955265 2.578507 2.616222 5.859021 5.251829 41 H 8.399979 5.207719 2.603165 4.774826 5.498988 42 H 5.943779 3.474257 6.167605 4.903225 2.136897 43 H 2.457794 6.838923 11.153085 6.242426 6.757206 44 H 8.098453 6.428124 7.214904 4.653270 3.141503 45 H 4.459626 8.715989 12.724779 7.100427 7.999752 46 H 4.926663 7.452095 10.206557 3.994598 5.999536 47 H 6.805867 10.871026 14.588055 8.555687 9.653791 48 H 7.141062 9.908677 12.471243 6.240746 8.094102 6 7 8 9 10 6 N 0.000000 7 N 5.092515 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642130 12.615637 0.000000 10 C 3.241515 3.009682 4.532242 10.400032 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570177 2.446447 3.625767 10.411321 1.555437 13 C 4.693646 3.474143 4.460139 11.857895 1.542538 14 C 3.050989 5.430212 7.080512 10.145192 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538374 4.359455 4.739066 12.953579 2.585482 17 C 5.533398 3.768996 4.793826 12.268265 2.560017 18 C 1.384441 6.012520 7.770604 6.883894 4.468701 19 C 6.874405 5.290693 5.302362 14.259847 3.879736 20 C 6.870977 4.801305 5.348177 13.630014 3.857805 21 C 6.051687 2.209457 1.326262 12.223767 3.629637 22 C 2.320325 6.532473 7.996598 7.796693 4.857185 23 C 7.427015 5.450256 5.564810 14.544835 4.347098 24 C 2.462241 6.700534 8.589665 5.409710 5.570160 25 C 6.402061 1.327313 1.358541 11.662800 4.163406 26 C 3.756076 7.885400 9.661446 4.843463 6.865997 27 C 2.839149 6.478331 8.550135 4.846445 5.619282 28 C 4.892882 8.727909 10.568936 3.518430 7.961463 29 C 4.227275 7.475769 9.559872 3.520947 6.910813 30 C 5.089623 8.551531 10.529247 2.596307 7.988910 31 C 6.487795 9.674382 11.654783 1.164033 9.306511 32 H 3.334805 5.009847 6.144699 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426982 2.165716 34 H 4.051309 3.318353 3.932517 11.096050 2.198730 35 H 2.827601 5.330977 7.220700 9.365194 2.846585 36 H 4.087761 5.565715 7.049368 11.111076 2.785710 37 H 3.283497 6.432211 8.037999 10.195575 3.518495 38 H 3.791747 1.953775 4.091988 9.705730 1.947463 39 H 5.313824 3.614355 5.023481 11.576247 2.721010 40 H 7.600913 6.122088 5.853161 15.093023 4.741137 41 H 7.618101 5.378658 5.937730 14.050927 4.728059 42 H 6.403149 3.239101 2.152896 12.836431 4.033929 43 H 3.363211 7.399815 8.747858 7.766865 5.879751 44 H 7.109320 2.106054 2.153128 11.815301 5.000953 45 H 4.119027 8.312157 9.931773 5.643786 7.164707 46 H 2.457038 5.730389 7.888684 5.664870 4.831846 47 H 5.859345 9.680035 11.443554 3.498818 8.942901 48 H 4.855042 7.596761 9.742344 3.503369 7.229689 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175926 3.117801 1.398045 3.853119 4.508252 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463465 5.945568 4.303654 2.231895 19 C 4.457543 4.424162 2.458007 4.874754 5.847796 20 C 4.763357 4.828569 2.447247 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171528 5.466204 22 C 3.934279 4.628204 6.237231 4.770224 2.452578 23 C 5.091759 5.111417 2.804633 5.212385 6.554949 24 C 4.958616 5.569069 7.078229 5.360964 3.596194 25 C 5.686903 3.496407 4.291716 6.627776 6.184760 26 C 6.194850 6.717979 8.379655 6.637367 4.749028 27 C 5.235703 5.800045 7.084970 5.411808 4.131518 28 C 7.387082 7.837568 9.481634 7.716440 5.997691 29 C 6.600337 7.063833 8.354737 6.686951 5.520033 30 C 7.569652 7.996587 9.478827 7.745893 6.328445 31 C 8.946677 9.316517 10.778634 9.055797 7.742063 32 H 1.093561 2.836903 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782072 1.089290 2.839058 4.260862 3.141260 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724917 4.037386 1.093349 2.723346 38 H 3.237059 2.423142 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979689 40 H 5.166470 5.106203 3.433351 5.650704 6.483473 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514319 7.241446 5.806996 3.512378 44 H 6.537302 4.480264 5.094927 7.347582 7.024066 45 H 6.384084 6.907991 8.652047 6.940962 4.881737 46 H 4.579954 5.191927 6.236100 4.654919 3.720348 47 H 8.327714 8.744631 10.467190 8.689949 6.895535 48 H 7.060016 7.484264 8.597887 7.016986 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805969 4.352054 6.840915 4.573870 5.043304 22 C 6.693523 7.347581 1.374771 8.044519 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846111 1.474391 9.299759 9.217419 25 C 4.956721 4.416599 7.272380 5.641802 5.158811 26 C 9.162223 9.209604 2.517896 10.531436 10.576828 27 C 8.138292 7.622354 2.489575 9.448133 8.999696 28 C 10.356831 10.203587 3.790191 11.719907 11.585264 29 C 9.459652 8.791323 3.771811 10.753239 10.159597 30 C 10.498890 10.024475 4.287608 11.829375 11.404253 31 C 11.845391 11.243222 5.719867 13.162129 12.614288 32 H 2.750433 3.859999 4.323019 3.979183 4.826946 33 H 4.150023 4.513187 3.632501 5.486133 5.771246 34 H 2.901649 4.138219 4.797318 4.180587 5.133442 35 H 4.585684 3.871393 4.122718 5.609732 5.026202 36 H 3.396504 3.027140 5.370722 4.181596 3.873808 37 H 4.567151 4.653689 4.315411 5.530935 5.601406 38 H 4.050255 2.937788 4.959919 5.113316 4.262218 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727551 4.830874 7.113647 4.420536 5.399413 43 H 7.614364 8.389061 2.218597 8.953253 9.637651 44 H 5.848146 4.977505 7.979146 6.432620 5.630216 45 H 9.289900 9.603800 2.749820 10.659572 10.943633 46 H 7.373685 6.661021 2.676362 8.640309 8.028283 47 H 11.289508 11.234506 4.665269 12.660540 12.614382 48 H 9.794307 8.868642 4.638838 11.035000 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118681 8.891061 0.000000 24 C 7.808638 2.546142 9.845984 0.000000 25 C 2.096542 7.723284 5.706252 7.934619 0.000000 26 C 8.868934 3.039611 11.152166 1.406588 9.066610 27 C 7.936416 3.785970 9.804173 1.406209 7.702174 28 C 9.889264 4.425659 12.257751 2.431607 9.869692 29 C 9.059461 4.970882 11.040481 2.431449 8.628030 30 C 9.982951 5.237013 12.215374 2.813405 9.676555 31 C 11.200048 6.645679 13.488124 4.245679 10.739956 32 H 4.987353 4.229478 4.849477 5.704779 6.083192 33 H 3.211532 3.872678 6.152167 4.639158 3.882418 34 H 2.657685 4.647859 5.123993 6.047188 4.151559 35 H 6.444108 4.884758 5.766845 4.929722 6.572527 36 H 6.206066 5.795437 4.357343 6.425138 6.646282 37 H 7.052037 4.632482 5.965930 5.385463 7.644047 38 H 3.708981 5.719582 5.165679 5.633068 3.180315 39 H 4.731570 7.338953 3.378339 7.478500 4.354883 40 H 5.081557 8.537156 2.164755 10.008280 6.384885 41 H 5.827950 9.486183 2.145993 9.897104 5.629577 42 H 1.080824 6.995114 5.199189 8.199059 3.155421 43 H 7.676023 1.079824 9.863064 2.953293 8.538015 44 H 3.141000 8.543578 6.308614 8.499114 1.081058 45 H 9.047011 2.742928 11.397145 2.166785 9.472318 46 H 7.318679 4.048891 8.898930 2.148982 6.977341 47 H 10.750892 5.085912 13.248466 3.414307 10.791239 48 H 9.363677 5.911744 11.191080 3.414182 8.700731 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737473 4.919903 6.828987 6.155791 7.016896 34 H 7.088884 6.485705 8.300292 7.790055 8.618193 35 H 6.265264 4.727613 7.209802 5.916498 7.067705 36 H 7.719045 6.400121 8.782345 7.643950 8.757383 37 H 6.542012 5.591781 7.647019 6.848316 7.788460 38 H 6.968483 5.261085 7.813478 6.331177 7.543012 39 H 8.871374 7.075466 9.757763 8.151961 9.444721 40 H 11.180752 10.266053 12.418307 11.598637 12.618268 41 H 11.281337 9.550893 12.218194 10.634135 11.930888 42 H 9.191314 8.490150 10.293128 9.670334 10.518889 43 H 2.930775 4.329795 4.270005 5.333140 5.316472 44 H 9.628236 8.115843 10.317767 8.917051 9.997335 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332540 3.268788 0.000000 34 H 9.977621 2.631075 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558129 1.775899 37 H 9.103283 2.482567 4.865171 4.903079 1.774249 38 H 8.706558 4.050764 2.605249 3.473453 3.495097 39 H 10.594625 4.317732 4.553261 4.597395 3.562723 40 H 13.977862 4.505858 6.160833 4.659633 6.480030 41 H 13.078838 5.804857 6.626887 6.134028 5.586658 42 H 11.782959 4.949540 3.596886 2.559688 6.876188 43 H 6.654799 5.163670 4.723458 5.438739 5.937392 44 H 10.961316 7.016725 4.777739 5.204024 7.174054 45 H 4.590679 6.867134 5.949260 7.117139 6.727733 46 H 4.607560 5.584862 4.428586 5.976718 3.873374 47 H 2.679847 8.980371 7.719603 9.141917 8.228040 48 H 2.681615 8.062942 6.639340 8.306959 6.133119 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170385 4.718244 2.451178 0.000000 40 H 4.986713 6.178160 6.089542 4.956700 0.000000 41 H 4.538084 6.305107 4.812207 2.502809 4.302947 42 H 6.468259 7.227325 4.536300 5.386982 4.711023 43 H 6.827229 5.587351 6.720144 8.402115 9.377408 44 H 7.336350 8.394760 3.707970 4.753272 7.210390 45 H 8.027503 6.749918 7.501775 9.376942 11.219752 46 H 5.571653 4.982010 4.346215 6.057607 9.511337 47 H 9.767178 8.559478 8.845158 10.815284 13.320748 48 H 7.890380 7.263318 6.407467 8.122905 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916972 4.170808 9.359750 0.000000 45 H 11.718435 9.246693 2.269492 10.116253 0.000000 46 H 8.533419 7.937001 4.799434 7.367473 4.300682 47 H 13.268798 11.107464 4.719934 11.245547 2.456075 48 H 10.577499 10.065082 6.354230 8.869331 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064561308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1351 330. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2736 1904. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001142 -0.000000852 2 9 0.000000011 -0.000001187 0.000000016 3 9 -0.000000006 -0.000000004 -0.000000102 4 8 -0.000000277 0.000000288 0.000000254 5 7 -0.000000010 -0.000000620 0.000001334 6 7 -0.000000058 -0.000000039 -0.000000417 7 7 -0.000000470 0.000000045 0.000001535 8 7 -0.000000211 -0.000000521 0.000001803 9 7 -0.000000248 0.000001490 0.000000099 10 6 -0.000000037 -0.000000126 0.000000190 11 6 0.000000139 -0.000000173 -0.000000656 12 6 0.000000023 -0.000000490 0.000000449 13 6 0.000000067 -0.000000035 -0.000000383 14 6 0.000000215 0.000000362 -0.000001086 15 6 0.000000214 -0.000000318 -0.000000765 16 6 0.000000055 -0.000000530 -0.000000462 17 6 -0.000000016 0.000000467 0.000000306 18 6 0.000000126 -0.000000280 -0.000000487 19 6 0.000000019 -0.000000580 -0.000000188 20 6 -0.000000074 0.000000496 0.000000135 21 6 -0.000000076 -0.000001020 0.000001191 22 6 0.000000265 -0.000000831 -0.000000677 23 6 0.000000160 0.000000009 -0.000000074 24 6 0.000000113 0.000000112 -0.000000394 25 6 -0.000000492 0.000000154 0.000001864 26 6 0.000000158 -0.000000092 -0.000000526 27 6 -0.000000069 0.000000747 -0.000000270 28 6 -0.000000036 0.000000229 -0.000000345 29 6 -0.000000080 0.000001059 -0.000000058 30 6 -0.000000050 0.000000854 -0.000000175 31 6 -0.000000056 0.000001245 -0.000000079 32 1 0.000000362 -0.000000599 -0.000000833 33 1 -0.000000047 -0.000000516 0.000000544 34 1 0.000000106 -0.000000983 0.000000281 35 1 0.000000089 0.000000756 -0.000000927 36 1 0.000000186 0.000000461 -0.000001087 37 1 0.000000276 0.000000224 -0.000001546 38 1 -0.000000230 0.000000492 0.000000659 39 1 -0.000000095 0.000000918 0.000000219 40 1 0.000000163 -0.000000994 -0.000000281 41 1 -0.000000142 0.000000928 0.000000170 42 1 -0.000000111 -0.000001340 0.000001319 43 1 0.000000299 -0.000001154 -0.000000786 44 1 -0.000000479 0.000000291 0.000002248 45 1 0.000000185 -0.000000565 -0.000000628 46 1 -0.000000065 0.000000894 -0.000000153 47 1 0.000000083 0.000000068 -0.000000427 48 1 -0.000000193 0.000001548 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000092 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.96D-11 DEPred=-1.61D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-9.82051309D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00000 0.00000 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.371139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573593 2 9 0 -3.572336 -1.095914 1.759669 3 9 0 -7.055161 -1.116399 -1.391839 4 8 0 -0.881665 0.251763 -1.296561 5 7 0 -2.100860 2.061812 0.695104 6 7 0 1.546229 -1.029834 0.246296 7 7 0 -1.783318 2.763934 -0.428282 8 7 0 -3.431116 3.812779 0.715487 9 7 0 8.647338 1.037879 -1.643447 10 6 0 -1.568007 -0.225723 -0.156626 11 6 0 -0.895569 -1.586826 0.253542 12 6 0 -1.421190 0.808179 0.996144 13 6 0 -3.056807 -0.467988 -0.479437 14 6 0 -0.814546 -2.554461 -0.941472 15 6 0 0.474557 -1.415539 0.869726 16 6 0 -3.985494 -0.887743 0.477578 17 6 0 -3.549150 -0.280407 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327565 -1.112581 0.206099 20 6 0 -4.888646 -0.493075 -2.102013 21 6 0 -3.084924 2.704285 1.356084 22 6 0 2.416299 -1.385633 2.367685 23 6 0 -5.756779 -0.905721 -1.099524 24 6 0 3.951661 -0.572755 0.506307 25 6 0 -2.611846 3.799156 -0.368139 26 6 0 5.139245 -0.613983 1.258925 27 6 0 4.010812 -0.107312 -0.819321 28 6 0 6.345895 -0.201133 0.711878 29 6 0 5.213349 0.307409 -1.376617 30 6 0 6.392702 0.264633 -0.614119 31 6 0 7.636223 0.691126 -1.182600 32 1 0 -1.540982 -2.026104 1.019278 33 1 0 -0.359506 1.019329 1.139407 34 1 0 -1.841210 0.425652 1.925557 35 1 0 -0.158880 -2.148439 -1.712443 36 1 0 -1.805016 -2.721180 -1.371822 37 1 0 -0.415315 -3.518362 -0.614484 38 1 0 -1.052802 1.212436 -1.364466 39 1 0 -2.850137 0.033520 -2.542587 40 1 0 -6.007883 -1.435809 0.984250 41 1 0 -5.258274 -0.344621 -3.109983 42 1 0 -3.504666 2.338146 2.282334 43 1 0 3.104594 -1.445433 3.197562 44 1 0 -2.617156 4.566075 -1.130040 45 1 0 5.127238 -0.977057 2.280995 46 1 0 3.098146 -0.075215 -1.402120 47 1 0 7.255154 -0.238565 1.301759 48 1 0 5.246843 0.665944 -2.399682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457592 0.000000 3 F 8.784499 4.697073 0.000000 4 O 4.674962 4.289112 6.324002 0.000000 5 N 5.155359 3.642770 6.245115 2.954563 0.000000 6 N 2.575860 5.338011 8.756420 3.149217 4.802183 7 N 6.021776 4.783946 6.616477 2.806758 1.362279 8 N 7.242201 5.020510 6.470805 4.819633 2.199063 9 N 9.388164 12.862920 15.851584 9.567665 11.047218 10 C 3.913738 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110385 6.392899 2.404875 3.867851 12 C 3.743290 2.972535 6.414678 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948435 14 C 3.922588 4.126612 6.419979 2.829397 5.063888 15 C 1.768499 4.155899 7.867708 3.051563 4.330732 16 C 5.261374 1.363008 3.601369 3.752306 3.506999 17 C 6.304471 3.629593 3.624828 2.762164 3.700684 18 C 2.554217 6.269539 10.021439 4.438878 5.672143 19 C 6.561754 2.344075 2.353298 4.887274 4.552749 20 C 7.443160 4.124157 2.363614 4.154447 4.703516 21 C 6.040747 3.852527 6.157231 4.231517 1.348350 22 C 1.725421 6.026389 10.193875 5.194645 5.923440 23 C 7.528240 3.603186 1.347453 5.014512 5.039116 24 C 4.000363 7.645596 11.182516 5.224099 6.603757 25 C 7.163260 5.423266 6.704752 4.054564 2.099989 26 C 4.729097 8.739259 12.489296 6.597832 7.739309 27 C 4.998042 8.070480 11.126625 4.928795 6.659664 28 C 6.106560 10.013480 13.596016 7.515089 8.744648 29 C 6.318789 9.433656 12.350863 6.095794 7.801770 30 C 6.798241 10.333825 13.540943 7.306320 8.779779 31 C 8.226543 11.725282 14.803638 8.529973 10.010761 32 H 2.780858 2.353684 6.086643 3.314587 4.138793 33 H 3.351900 3.896313 7.469963 2.606865 2.077617 34 H 3.478421 2.310732 6.369328 3.366453 2.063602 35 H 4.396068 4.981470 6.980443 2.540934 5.224345 36 H 4.792159 3.946029 5.489968 3.113941 5.218881 37 H 3.806423 4.633750 7.103609 3.859605 5.974481 38 H 5.276015 4.629983 6.438364 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339892 3.893331 40 H 6.955281 2.578506 2.616222 5.859019 5.251837 41 H 8.399982 5.207719 2.603164 4.774817 5.498988 42 H 5.943789 3.474266 6.167613 4.903224 2.136897 43 H 2.457793 6.838939 11.153093 6.242425 6.757205 44 H 8.098455 6.428134 7.214912 4.653273 3.141504 45 H 4.459626 8.715991 12.724778 7.100410 7.999699 46 H 4.926664 7.452117 10.206558 3.994616 5.999575 47 H 6.805867 10.871029 14.588050 8.555672 9.653744 48 H 7.141063 9.908696 12.471239 6.240756 8.094127 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642109 12.615613 0.000000 10 C 3.241513 3.009685 4.532245 10.400029 0.000000 11 C 2.504529 4.492449 5.983154 10.077436 1.572582 12 C 3.570174 2.446447 3.625768 10.411314 1.555438 13 C 4.693645 3.474149 4.460147 11.857891 1.542539 14 C 3.050990 5.430213 7.080515 10.145193 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538379 4.359462 4.739076 12.953580 2.585485 17 C 5.533394 3.768998 4.793832 12.268254 2.560016 18 C 1.384441 6.012508 7.770594 6.883894 4.468699 19 C 6.874409 5.290699 5.302373 14.259847 3.879737 20 C 6.870974 4.801307 5.348184 13.630003 3.857804 21 C 6.051682 2.209456 1.326262 12.223751 3.629638 22 C 2.320325 6.532467 7.996594 7.796695 4.857184 23 C 7.427016 5.450260 5.564819 14.544828 4.347098 24 C 2.462242 6.700518 8.589649 5.409710 5.570157 25 C 6.402051 1.327313 1.358541 11.662773 4.163410 26 C 3.756077 7.885358 9.661399 4.843463 6.865986 27 C 2.839147 6.478341 8.550148 4.846445 5.619289 28 C 4.892883 8.727868 10.568890 3.518430 7.961454 29 C 4.227273 7.475775 9.559879 3.520947 6.910818 30 C 5.089623 8.551512 10.529226 2.596307 7.988908 31 C 6.487795 9.674362 11.654760 1.164033 9.306508 32 H 3.334805 5.009852 6.144708 10.967223 2.150547 33 H 2.937437 2.743818 4.173471 9.426975 2.165717 34 H 4.051308 3.318353 3.932518 11.096047 2.198730 35 H 2.827602 5.330973 7.220698 9.365195 2.846584 36 H 4.087762 5.565718 7.049374 11.111076 2.785710 37 H 3.283499 6.432212 8.038003 10.195576 3.518495 38 H 3.791740 1.953776 4.091988 9.705721 1.947463 39 H 5.313815 3.614354 5.023482 11.576231 2.721006 40 H 7.600921 6.122094 5.853173 15.093026 4.741139 41 H 7.618096 5.378658 5.937735 14.050911 4.728057 42 H 6.403146 3.239100 2.152896 12.836419 4.033930 43 H 3.363211 7.399810 8.747856 7.766867 5.879751 44 H 7.109309 2.106054 2.153127 11.815269 5.000958 45 H 4.119030 8.312098 9.931705 5.643786 7.164692 46 H 2.457035 5.730429 7.888727 5.664870 4.831862 47 H 5.859347 9.679981 11.443491 3.498818 8.942887 48 H 4.855040 7.596785 9.742372 3.503370 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117807 1.398046 3.853124 4.508260 17 C 3.587690 3.661123 1.400493 3.653432 4.948146 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457550 4.424167 2.458007 4.874759 5.847804 20 C 4.763360 4.828570 2.447246 4.711099 6.200493 21 C 4.941914 2.548094 3.665138 6.171530 5.466205 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091764 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569062 7.078227 5.360966 3.596194 25 C 5.686906 3.496409 4.291724 6.627778 6.184759 26 C 6.194853 6.717954 8.379648 6.637382 4.749030 27 C 5.235701 5.800059 7.084973 5.411796 4.131517 28 C 7.387084 7.837546 9.481627 7.716452 5.997691 29 C 6.600335 7.063843 8.354739 6.686941 5.520033 30 C 7.569652 7.996581 9.478824 7.745895 6.328445 31 C 8.946678 9.316510 10.778631 9.055798 7.742063 32 H 1.093561 2.836907 2.640378 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587850 34 H 2.782075 1.089290 2.839061 4.260865 3.141264 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761003 3.798052 3.772359 39 H 3.776797 3.894175 2.133264 3.661263 4.979683 40 H 5.166478 5.106209 3.433352 5.650711 6.483483 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514320 7.241449 5.806996 3.512379 44 H 6.537305 4.480266 5.094936 7.347584 7.024064 45 H 6.384089 6.907954 8.652037 6.940987 4.881740 46 H 4.579950 5.191960 6.236110 4.654892 3.720346 47 H 8.327716 8.744600 10.467180 8.689967 6.895536 48 H 7.060013 7.484285 8.597892 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867352 0.000000 19 C 1.387590 2.790724 8.033405 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805977 4.352056 6.840908 4.573879 5.043308 22 C 6.693531 7.347579 1.374771 8.044529 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846104 1.474391 9.299762 9.217414 25 C 4.956730 4.416604 7.272367 5.641812 5.158816 26 C 9.162222 9.209594 2.517896 10.531437 10.576820 27 C 8.138300 7.622350 2.489576 9.448139 8.999692 28 C 10.356830 10.203575 3.790191 11.719906 11.585254 29 C 9.459659 8.791318 3.771811 10.753243 10.159590 30 C 10.498892 10.024465 4.287609 11.829376 11.404243 31 C 11.845393 11.243212 5.719867 13.162129 12.614277 32 H 2.750444 3.860003 4.323019 3.979195 4.826954 33 H 4.150028 4.513186 3.632494 5.486139 5.771246 34 H 2.901656 4.138219 4.797318 4.180595 5.133444 35 H 4.585687 3.871388 4.122720 5.609733 5.026199 36 H 3.396507 3.027141 5.370724 4.181600 3.873810 37 H 4.567158 4.653690 4.315414 5.530944 5.601410 38 H 4.050254 2.937781 4.959912 5.113313 4.262210 39 H 3.355468 1.083154 6.668373 3.873819 2.151029 40 H 2.155724 3.873639 8.677659 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727559 4.830876 7.113643 4.420546 5.399417 43 H 7.614373 8.389060 2.218597 8.953264 9.637653 44 H 5.848156 4.977512 7.979131 6.432630 5.630222 45 H 9.289897 9.603788 2.749821 10.659572 10.943625 46 H 7.373698 6.661023 2.676362 8.640318 8.028281 47 H 11.289504 11.234491 4.665269 12.660537 12.614370 48 H 9.794316 8.868639 4.638838 11.035005 10.205884 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118687 8.891067 0.000000 24 C 7.808626 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706259 7.934600 0.000000 26 C 8.868895 3.039610 11.152163 1.406588 9.066562 27 C 7.936431 3.785972 9.804173 1.406209 7.702185 28 C 9.889226 4.425659 12.257746 2.431607 9.869643 29 C 9.059471 4.970883 11.040479 2.431450 8.628036 30 C 9.982936 5.237014 12.215369 2.813406 9.676531 31 C 11.200032 6.645680 13.488118 4.245680 10.739931 32 H 4.987361 4.229478 4.849487 5.704778 6.083200 33 H 3.211531 3.872674 6.152169 4.639149 3.882418 34 H 2.657685 4.647862 5.123998 6.047185 4.151560 35 H 6.444107 4.884759 5.766844 4.929725 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646287 37 H 7.052041 4.632484 5.965936 5.385467 7.644050 38 H 3.708979 5.719579 5.165673 5.633059 3.180315 39 H 4.731569 7.338946 3.378339 7.478488 4.354885 40 H 5.081567 8.537169 2.164755 10.008287 6.384895 41 H 5.827952 9.486181 2.145993 9.897096 5.629581 42 H 1.080824 6.995116 5.199197 8.199051 3.155421 43 H 7.676023 1.079824 9.863071 2.953294 8.538010 44 H 3.141001 8.543570 6.308623 8.499092 1.081058 45 H 9.046953 2.742925 11.397141 2.166785 9.472251 46 H 7.318720 4.048894 8.898933 2.148982 6.977383 47 H 10.750839 5.085910 13.248459 3.414307 10.791174 48 H 9.363704 5.911746 11.191078 3.414182 8.700757 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737443 4.919920 6.828960 6.155803 7.016889 34 H 7.088864 6.485720 8.300274 7.790067 8.618190 35 H 6.265279 4.727599 7.209815 5.916487 7.067706 36 H 7.719059 6.400110 8.782356 7.643940 8.757384 37 H 6.542034 5.591763 7.647038 6.848301 7.788462 38 H 6.968460 5.261093 7.813456 6.331183 7.543003 39 H 8.871357 7.075457 9.757746 8.151951 9.444707 40 H 11.180756 10.266061 12.418310 11.598644 12.618272 41 H 11.281326 9.550885 12.218181 10.634124 11.930875 42 H 9.191280 8.490167 10.293095 9.670346 10.518878 43 H 2.930772 4.329798 4.270004 5.333143 5.316474 44 H 9.628184 8.115852 10.317714 8.917054 9.997306 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977617 2.631081 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558132 1.775899 37 H 9.103285 2.482567 4.865170 4.903084 1.774250 38 H 8.706549 4.050764 2.605250 3.473451 3.495091 39 H 10.594609 4.317733 4.553256 4.597392 3.562716 40 H 13.977865 4.505871 6.160839 4.659642 6.480033 41 H 13.078824 5.804863 6.626885 6.134029 5.586653 42 H 11.782947 4.949549 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723456 5.438743 5.937393 44 H 10.961285 7.016733 4.777739 5.204024 7.174051 45 H 4.590679 6.867139 5.949213 7.117106 6.727758 46 H 4.607560 5.584858 4.428627 5.976750 3.873342 47 H 2.679847 8.980374 7.719566 9.141890 8.228059 48 H 2.681615 8.062938 6.639365 8.306980 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718242 2.451168 0.000000 40 H 4.986717 6.178171 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812198 2.502809 4.302947 42 H 6.468264 7.227332 4.536299 5.386981 4.711035 43 H 6.827229 5.587350 6.720142 8.402109 9.377423 44 H 7.336356 8.394762 3.707972 4.753275 7.210400 45 H 8.027526 6.749957 7.501744 9.376925 11.219756 46 H 5.571628 4.981971 4.346244 6.057603 9.511348 47 H 9.767195 8.559507 8.845129 10.815264 13.320749 48 H 7.890362 7.263289 6.407484 8.122897 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670425 0.000000 44 H 5.916977 4.170808 9.359743 0.000000 45 H 11.718425 9.246639 2.269485 10.116181 0.000000 46 H 8.533413 7.937042 4.799438 7.367515 4.300682 47 H 13.268783 11.107416 4.719932 11.245476 2.456074 48 H 10.577488 10.065110 6.354234 8.869357 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059539794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000250 -0.000001039 -0.000000772 2 9 0.000000360 -0.000001037 -0.000000592 3 9 0.000000018 -0.000000011 -0.000000108 4 8 0.000000103 0.000000735 0.000000140 5 7 -0.000000324 -0.000000365 0.000000848 6 7 0.000000263 0.000000068 -0.000000586 7 7 -0.000000057 0.000000003 0.000001187 8 7 -0.000000420 -0.000000753 0.000002089 9 7 -0.000000123 0.000001535 0.000000041 10 6 0.000000020 -0.000000022 -0.000000134 11 6 0.000000157 -0.000000227 -0.000000613 12 6 -0.000000082 -0.000000681 0.000000494 13 6 -0.000000066 -0.000000083 0.000000357 14 6 0.000000122 0.000000338 -0.000001060 15 6 0.000000101 -0.000000382 -0.000000449 16 6 0.000000165 -0.000000621 0.000000191 17 6 -0.000000125 0.000000500 -0.000000105 18 6 0.000000151 -0.000000198 -0.000000597 19 6 0.000000187 -0.000000564 -0.000000185 20 6 -0.000000070 0.000000528 -0.000000003 21 6 -0.000000284 -0.000000757 0.000001639 22 6 0.000000207 -0.000000894 -0.000000751 23 6 -0.000000105 -0.000000043 -0.000000066 24 6 0.000000024 0.000000130 -0.000000448 25 6 -0.000000242 -0.000000320 0.000001960 26 6 0.000000061 -0.000000135 -0.000000479 27 6 -0.000000007 0.000000709 -0.000000149 28 6 0.000000124 0.000000255 -0.000000399 29 6 -0.000000131 0.000001109 -0.000000107 30 6 -0.000000086 0.000000838 -0.000000156 31 6 -0.000000207 0.000001180 0.000000008 32 1 0.000000086 -0.000000608 -0.000000752 33 1 -0.000000041 -0.000000579 0.000000499 34 1 -0.000000011 -0.000001092 0.000000382 35 1 0.000000101 0.000000756 -0.000000908 36 1 0.000000146 0.000000451 -0.000001102 37 1 0.000000272 0.000000252 -0.000001506 38 1 -0.000000130 0.000000556 0.000000629 39 1 -0.000000193 0.000000857 0.000000193 40 1 0.000000179 -0.000000977 -0.000000312 41 1 -0.000000132 0.000000937 0.000000139 42 1 -0.000000091 -0.000001349 0.000001239 43 1 0.000000277 -0.000001188 -0.000000750 44 1 -0.000000468 0.000000256 0.000002228 45 1 0.000000207 -0.000000589 -0.000000688 46 1 -0.000000075 0.000000924 -0.000000146 47 1 0.000000078 0.000000044 -0.000000445 48 1 -0.000000189 0.000001553 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002228 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000101 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 7.59D-11 DEPred=-1.37D-11 R=-5.54D+00 Trust test=-5.54D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.18932703D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91497 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.714846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798306 2.573599 2 9 0 -3.572320 -1.095905 1.759670 3 9 0 -7.055159 -1.116420 -1.391824 4 8 0 -0.881662 0.251771 -1.296566 5 7 0 -2.100870 2.061817 0.695093 6 7 0 1.546232 -1.029829 0.246298 7 7 0 -1.783332 2.763936 -0.428295 8 7 0 -3.431137 3.812774 0.715471 9 7 0 8.647348 1.037865 -1.643441 10 6 0 -1.568005 -0.225715 -0.156632 11 6 0 -0.895567 -1.586817 0.253543 12 6 0 -1.421193 0.808188 0.996137 13 6 0 -3.056805 -0.467986 -0.479439 14 6 0 -0.814543 -2.554457 -0.941467 15 6 0 0.474558 -1.415527 0.869729 16 6 0 -3.985486 -0.887741 0.477581 17 6 0 -3.549153 -0.280413 -1.777049 18 6 0 2.658457 -1.001094 1.070194 19 6 0 -5.327557 -1.112586 0.206108 20 6 0 -4.888649 -0.493089 -2.102009 21 6 0 -3.084937 2.704286 1.356073 22 6 0 2.416298 -1.385617 2.367690 23 6 0 -5.756777 -0.905734 -1.099515 24 6 0 3.951665 -0.572756 0.506309 25 6 0 -2.611867 3.799152 -0.368155 26 6 0 5.139257 -0.614039 1.258911 27 6 0 4.010809 -0.107265 -0.819302 28 6 0 6.345909 -0.201192 0.711865 29 6 0 5.213348 0.307454 -1.376597 30 6 0 6.392709 0.264624 -0.614114 31 6 0 7.636231 0.691115 -1.182595 32 1 0 -1.540982 -2.026091 1.019279 33 1 0 -0.359509 1.019343 1.139398 34 1 0 -1.841210 0.425661 1.925551 35 1 0 -0.158875 -2.148439 -1.712438 36 1 0 -1.805011 -2.721178 -1.371817 37 1 0 -0.415312 -3.518356 -0.614473 38 1 0 -1.052803 1.212442 -1.364474 39 1 0 -2.850144 0.033512 -2.542594 40 1 0 -6.007870 -1.435814 0.984263 41 1 0 -5.258282 -0.344642 -3.109979 42 1 0 -3.504675 2.338147 2.282324 43 1 0 3.104590 -1.445409 3.197569 44 1 0 -2.617183 4.566068 -1.130060 45 1 0 5.127256 -0.977157 2.280965 46 1 0 3.098136 -0.075128 -1.402088 47 1 0 7.255175 -0.238667 1.301733 48 1 0 5.246836 0.666027 -2.399649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457572 0.000000 3 F 8.784487 4.697074 0.000000 4 O 4.674962 4.289108 6.324009 0.000000 5 N 5.155354 3.642760 6.245110 2.954563 0.000000 6 N 2.575861 5.337999 8.756419 3.149222 4.802191 7 N 6.021773 4.783936 6.616473 2.806756 1.362279 8 N 7.242195 5.020499 6.470795 4.819633 2.199063 9 N 9.388163 12.862909 15.851593 9.567670 11.047235 10 C 3.913736 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110373 6.392894 2.404877 3.867848 12 C 3.743285 2.972525 6.414675 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948430 14 C 3.922589 4.126602 6.419975 2.829402 5.063887 15 C 1.768499 4.155884 7.867702 3.051565 4.330732 16 C 5.261362 1.363008 3.601370 3.752307 3.506991 17 C 6.304469 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269525 10.021436 4.438882 5.672152 19 C 6.561740 2.344076 2.353298 4.887277 4.552741 20 C 7.443155 4.124157 2.363614 4.154455 4.703514 21 C 6.040739 3.852517 6.157223 4.231518 1.348350 22 C 1.725421 6.026373 10.193867 5.194647 5.923444 23 C 7.528230 3.603187 1.347453 5.014518 5.039111 24 C 4.000363 7.645584 11.182516 5.224104 6.603771 25 C 7.163255 5.423255 6.704744 4.054562 2.099988 26 C 4.729097 8.739252 12.489299 6.597846 7.739350 27 C 4.998041 8.070461 11.126627 4.928789 6.659649 28 C 6.106560 10.013474 13.596021 7.515102 8.744687 29 C 6.318788 9.433639 12.350867 6.095790 7.801760 30 C 6.798241 10.333813 13.540948 7.306325 8.779795 31 C 8.226542 11.725271 14.803645 8.529978 10.010778 32 H 2.780859 2.353668 6.086630 3.314588 4.138787 33 H 3.351898 3.896301 7.469960 2.606863 2.077618 34 H 3.478412 2.310719 6.369321 3.366453 2.063602 35 H 4.396070 4.981462 6.980444 2.540940 5.224348 36 H 4.792160 3.946023 5.489964 3.113945 5.218878 37 H 3.806425 4.633737 7.103601 3.859610 5.974479 38 H 5.276015 4.629979 6.438372 0.978157 2.462052 39 H 6.520613 4.506284 4.508743 2.339902 3.893334 40 H 6.955263 2.578507 2.616222 5.859022 5.251828 41 H 8.399978 5.207719 2.603165 4.774826 5.498988 42 H 5.943778 3.474256 6.167604 4.903225 2.136897 43 H 2.457794 6.838921 11.153084 6.242426 6.757206 44 H 8.098452 6.428123 7.214903 4.653270 3.141503 45 H 4.459626 8.715989 12.724780 7.100429 7.999759 46 H 4.926663 7.452093 10.206557 3.994596 5.999530 47 H 6.805867 10.871027 14.588056 8.555689 9.653798 48 H 7.141062 9.908675 12.471244 6.240744 8.094099 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642133 12.615640 0.000000 10 C 3.241516 3.009681 4.532242 10.400033 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570178 2.446446 3.625767 10.411322 1.555437 13 C 4.693646 3.474143 4.460139 11.857896 1.542538 14 C 3.050988 5.430212 7.080511 10.145192 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577039 16 C 5.538374 4.359454 4.739065 12.953579 2.585482 17 C 5.533399 3.768995 4.793826 12.268266 2.560018 18 C 1.384441 6.012521 7.770605 6.883894 4.468702 19 C 6.874404 5.290692 5.302361 14.259847 3.879736 20 C 6.870977 4.801305 5.348176 13.630016 3.857805 21 C 6.051688 2.209457 1.326262 12.223769 3.629636 22 C 2.320325 6.532474 7.996599 7.796693 4.857185 23 C 7.427015 5.450255 5.564808 14.544836 4.347098 24 C 2.462241 6.700536 8.589667 5.409710 5.570161 25 C 6.402062 1.327313 1.358541 11.662803 4.163406 26 C 3.756075 7.885406 9.661452 4.843463 6.865998 27 C 2.839149 6.478329 8.550134 4.846445 5.619282 28 C 4.892882 8.727915 10.568943 3.518430 7.961465 29 C 4.227275 7.475768 9.559871 3.520947 6.910813 30 C 5.089623 8.551534 10.529250 2.596307 7.988911 31 C 6.487795 9.674385 11.654787 1.164033 9.306511 32 H 3.334805 5.009846 6.144699 10.967223 2.150546 33 H 2.937445 2.743818 4.173472 9.426983 2.165716 34 H 4.051309 3.318353 3.932517 11.096051 2.198730 35 H 2.827600 5.330977 7.220700 9.365194 2.846586 36 H 4.087760 5.565714 7.049367 11.111075 2.785710 37 H 3.283496 6.432211 8.037998 10.195574 3.518495 38 H 3.791747 1.953775 4.091988 9.705732 1.947464 39 H 5.313825 3.614355 5.023480 11.576249 2.721010 40 H 7.600913 6.122087 5.853160 15.093023 4.741137 41 H 7.618102 5.378658 5.937729 14.050929 4.728059 42 H 6.403149 3.239101 2.152896 12.836433 4.033929 43 H 3.363211 7.399815 8.747859 7.766865 5.879751 44 H 7.109321 2.106054 2.153127 11.815305 5.000953 45 H 4.119026 8.312165 9.931782 5.643786 7.164710 46 H 2.457039 5.730383 7.888678 5.664870 4.831844 47 H 5.859345 9.680043 11.443563 3.498818 8.942903 48 H 4.855042 7.596757 9.742340 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497873 0.000000 16 C 3.175926 3.117800 1.398045 3.853119 4.508252 17 C 3.587689 3.661124 1.400493 3.653432 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424161 2.458007 4.874753 5.847795 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665133 6.171527 5.466204 22 C 3.934279 4.628204 6.237231 4.770224 2.452578 23 C 5.091759 5.111416 2.804633 5.212384 6.554948 24 C 4.958615 5.569070 7.078230 5.360964 3.596194 25 C 5.686902 3.496407 4.291715 6.627776 6.184760 26 C 6.194850 6.717982 8.379656 6.637365 4.749028 27 C 5.235703 5.800044 7.084969 5.411810 4.131519 28 C 7.387082 7.837571 9.481636 7.716438 5.997690 29 C 6.600337 7.063832 8.354737 6.686952 5.520034 30 C 7.569652 7.996589 9.478828 7.745893 6.328445 31 C 8.946677 9.316518 10.778635 9.055797 7.742063 32 H 1.093561 2.836903 2.640372 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587852 34 H 2.782071 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423142 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979690 40 H 5.166469 5.106202 3.433351 5.650704 6.483472 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514320 7.241446 5.806996 3.512378 44 H 6.537302 4.480264 5.094926 7.347582 7.024066 45 H 6.384083 6.907997 8.652048 6.940959 4.881737 46 H 4.579954 5.191923 6.236099 4.654922 3.720348 47 H 8.327713 8.744636 10.467192 8.689947 6.895535 48 H 7.060017 7.484262 8.597886 7.016988 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867357 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202423 2.429778 0.000000 21 C 3.805968 4.352054 6.840916 4.573869 5.043304 22 C 6.693522 7.347581 1.374771 8.044518 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846112 1.474391 9.299758 9.217420 25 C 4.956720 4.416598 7.272381 5.641801 5.158810 26 C 9.162224 9.209606 2.517896 10.531436 10.576830 27 C 8.138291 7.622354 2.489575 9.448133 8.999697 28 C 10.356832 10.203589 3.790191 11.719907 11.585266 29 C 9.459652 8.791324 3.771811 10.753238 10.159598 30 C 10.498890 10.024476 4.287608 11.829375 11.404254 31 C 11.845391 11.243223 5.719866 13.162129 12.614289 32 H 2.750432 3.859998 4.323019 3.979182 4.826946 33 H 4.150022 4.513187 3.632502 5.486133 5.771246 34 H 2.901648 4.138218 4.797319 4.180586 5.133441 35 H 4.585684 3.871393 4.122718 5.609731 5.026203 36 H 3.396503 3.027140 5.370722 4.181596 3.873807 37 H 4.567150 4.653688 4.315410 5.530934 5.601406 38 H 4.050255 2.937788 4.959920 5.113317 4.262219 39 H 3.355468 1.083154 6.668383 3.873819 2.151029 40 H 2.155724 3.873639 8.677649 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113647 4.420535 5.399413 43 H 7.614363 8.389061 2.218597 8.953252 9.637651 44 H 5.848145 4.977504 7.979147 6.432619 5.630214 45 H 9.289901 9.603801 2.749820 10.659573 10.943634 46 H 7.373684 6.661021 2.676362 8.640308 8.028283 47 H 11.289509 11.234507 4.665269 12.660541 12.614383 48 H 9.794306 8.868642 4.638838 11.035000 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929232 0.000000 23 C 5.118680 8.891061 0.000000 24 C 7.808640 2.546142 9.845984 0.000000 25 C 2.096542 7.723285 5.706251 7.934622 0.000000 26 C 8.868939 3.039611 11.152167 1.406588 9.066616 27 C 7.936414 3.785970 9.804173 1.406209 7.702172 28 C 9.889269 4.425659 12.257752 2.431607 9.869698 29 C 9.059459 4.970881 11.040482 2.431449 8.628030 30 C 9.982953 5.237013 12.215374 2.813405 9.676558 31 C 11.200050 6.645679 13.488124 4.245679 10.739959 32 H 4.987352 4.229478 4.849476 5.704779 6.083192 33 H 3.211532 3.872679 6.152167 4.639160 3.882418 34 H 2.657685 4.647859 5.123993 6.047189 4.151559 35 H 6.444108 4.884758 5.766845 4.929722 6.572527 36 H 6.206065 5.795437 4.357343 6.425138 6.646281 37 H 7.052036 4.632482 5.965929 5.385463 7.644047 38 H 3.708981 5.719583 5.165680 5.633069 3.180315 39 H 4.731570 7.338953 3.378339 7.478501 4.354882 40 H 5.081556 8.537155 2.164755 10.008280 6.384884 41 H 5.827950 9.486183 2.145993 9.897105 5.629577 42 H 1.080824 6.995115 5.199189 8.199060 3.155421 43 H 7.676023 1.079824 9.863063 2.953293 8.538015 44 H 3.141000 8.543579 6.308613 8.499117 1.081058 45 H 9.047019 2.742928 11.397145 2.166785 9.472328 46 H 7.318673 4.048891 8.898930 2.148982 6.977335 47 H 10.750899 5.085912 13.248467 3.414307 10.791248 48 H 9.363673 5.911744 11.191080 3.414182 8.700727 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737478 4.919901 6.828991 6.155790 7.016898 34 H 7.088887 6.485704 8.300295 7.790054 8.618194 35 H 6.265262 4.727615 7.209800 5.916500 7.067704 36 H 7.719043 6.400123 8.782343 7.643951 8.757382 37 H 6.542008 5.591784 7.647016 6.848318 7.788459 38 H 6.968486 5.261084 7.813481 6.331176 7.543013 39 H 8.871375 7.075467 9.757765 8.151963 9.444723 40 H 11.180752 10.266052 12.418307 11.598637 12.618268 41 H 11.281338 9.550894 12.218195 10.634136 11.930890 42 H 9.191319 8.490148 10.293133 9.670333 10.518891 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628243 8.115842 10.317775 8.917050 9.997339 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332542 3.268788 0.000000 34 H 9.977622 2.631074 1.779307 0.000000 35 H 8.313091 3.063898 4.267091 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558129 1.775899 37 H 9.103283 2.482566 4.865171 4.903079 1.774249 38 H 8.706560 4.050764 2.605249 3.473453 3.495098 39 H 10.594627 4.317732 4.553262 4.597395 3.562724 40 H 13.977861 4.505856 6.160832 4.659632 6.480030 41 H 13.078840 5.804856 6.626887 6.134028 5.586659 42 H 11.782961 4.949539 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723458 5.438739 5.937392 44 H 10.961320 7.016724 4.777739 5.204023 7.174054 45 H 4.590679 6.867133 5.949267 7.117144 6.727730 46 H 4.607560 5.584863 4.428581 5.976715 3.873378 47 H 2.679847 8.980371 7.719609 9.141921 8.228037 48 H 2.681615 8.062942 6.639337 8.306956 6.133122 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170384 4.718244 2.451179 0.000000 40 H 4.986712 6.178159 6.089542 4.956700 0.000000 41 H 4.538084 6.305106 4.812208 2.502809 4.302947 42 H 6.468259 7.227325 4.536301 5.386983 4.711022 43 H 6.827230 5.587351 6.720144 8.402116 9.377407 44 H 7.336349 8.394759 3.707970 4.753271 7.210389 45 H 8.027500 6.749912 7.501780 9.376944 11.219752 46 H 5.571656 4.982016 4.346211 6.057607 9.511335 47 H 9.767175 8.559474 8.845161 10.815286 13.320748 48 H 7.890383 7.263321 6.407465 8.122906 11.938887 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916971 4.170808 9.359750 0.000000 45 H 11.718436 9.246701 2.269493 10.116263 0.000000 46 H 8.533420 7.936996 4.799433 7.367467 4.300682 47 H 13.268799 11.107471 4.719934 11.245557 2.456075 48 H 10.577501 10.065078 6.354229 8.869328 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065051384 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3019. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3019. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1351 330. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000001162 -0.000000855 2 9 -0.000000026 -0.000001201 0.000000062 3 9 0.000000032 0.000000005 -0.000000092 4 8 -0.000000316 0.000000249 0.000000261 5 7 0.000000019 -0.000000642 0.000001336 6 7 -0.000000066 -0.000000025 -0.000000417 7 7 -0.000000512 0.000000080 0.000001576 8 7 -0.000000199 -0.000000504 0.000001790 9 7 -0.000000248 0.000001489 0.000000098 10 6 -0.000000002 -0.000000121 0.000000201 11 6 0.000000139 -0.000000173 -0.000000648 12 6 0.000000032 -0.000000475 0.000000464 13 6 0.000000102 -0.000000032 -0.000000416 14 6 0.000000227 0.000000361 -0.000001083 15 6 0.000000208 -0.000000327 -0.000000786 16 6 0.000000010 -0.000000537 -0.000000478 17 6 -0.000000024 0.000000472 0.000000294 18 6 0.000000136 -0.000000306 -0.000000478 19 6 0.000000010 -0.000000577 -0.000000198 20 6 -0.000000082 0.000000489 0.000000146 21 6 -0.000000082 -0.000001036 0.000001195 22 6 0.000000262 -0.000000810 -0.000000666 23 6 0.000000141 -0.000000000 -0.000000074 24 6 0.000000114 0.000000113 -0.000000388 25 6 -0.000000485 0.000000179 0.000001819 26 6 0.000000158 -0.000000089 -0.000000523 27 6 -0.000000076 0.000000743 -0.000000269 28 6 -0.000000042 0.000000222 -0.000000333 29 6 -0.000000090 0.000001059 -0.000000061 30 6 -0.000000039 0.000000856 -0.000000176 31 6 -0.000000043 0.000001251 -0.000000085 32 1 0.000000380 -0.000000596 -0.000000839 33 1 -0.000000042 -0.000000519 0.000000546 34 1 0.000000119 -0.000000979 0.000000272 35 1 0.000000093 0.000000759 -0.000000934 36 1 0.000000182 0.000000460 -0.000001087 37 1 0.000000277 0.000000221 -0.000001546 38 1 -0.000000250 0.000000485 0.000000663 39 1 -0.000000077 0.000000932 0.000000212 40 1 0.000000165 -0.000000992 -0.000000287 41 1 -0.000000141 0.000000927 0.000000174 42 1 -0.000000111 -0.000001343 0.000001322 43 1 0.000000291 -0.000001150 -0.000000794 44 1 -0.000000481 0.000000294 0.000002253 45 1 0.000000185 -0.000000562 -0.000000632 46 1 -0.000000070 0.000000892 -0.000000154 47 1 0.000000084 0.000000070 -0.000000427 48 1 -0.000000191 0.000001549 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002253 RMS 0.000000640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000753 RMS 0.000000109 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -7.87D-11 DEPred=-1.71D-11 R= 4.59D+00 Trust test= 4.59D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.38703248D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.823330D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798330 2.573594 2 9 0 -3.572337 -1.095914 1.759669 3 9 0 -7.055161 -1.116399 -1.391841 4 8 0 -0.881665 0.251762 -1.296560 5 7 0 -2.100860 2.061812 0.695104 6 7 0 1.546229 -1.029835 0.246297 7 7 0 -1.783317 2.763934 -0.428281 8 7 0 -3.431115 3.812779 0.715486 9 7 0 8.647338 1.037880 -1.643448 10 6 0 -1.568007 -0.225723 -0.156625 11 6 0 -0.895569 -1.586827 0.253543 12 6 0 -1.421190 0.808179 0.996144 13 6 0 -3.056808 -0.467988 -0.479436 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415540 0.869727 16 6 0 -3.985495 -0.887744 0.477578 17 6 0 -3.549150 -0.280407 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327566 -1.112581 0.206098 20 6 0 -4.888645 -0.493075 -2.102013 21 6 0 -3.084924 2.704285 1.356083 22 6 0 2.416300 -1.385633 2.367686 23 6 0 -5.756779 -0.905721 -1.099525 24 6 0 3.951661 -0.572754 0.506307 25 6 0 -2.611845 3.799156 -0.368139 26 6 0 5.139245 -0.613984 1.258924 27 6 0 4.010811 -0.107311 -0.819321 28 6 0 6.345895 -0.201134 0.711877 29 6 0 5.213348 0.307411 -1.376617 30 6 0 6.392702 0.264633 -0.614119 31 6 0 7.636222 0.691127 -1.182601 32 1 0 -1.540982 -2.026104 1.019279 33 1 0 -0.359506 1.019328 1.139407 34 1 0 -1.841210 0.425653 1.925558 35 1 0 -0.158881 -2.148439 -1.712443 36 1 0 -1.805016 -2.721181 -1.371821 37 1 0 -0.415314 -3.518362 -0.614484 38 1 0 -1.052803 1.212435 -1.364466 39 1 0 -2.850136 0.033520 -2.542587 40 1 0 -6.007884 -1.435809 0.984249 41 1 0 -5.258273 -0.344621 -3.109984 42 1 0 -3.504666 2.338146 2.282333 43 1 0 3.104594 -1.445432 3.197562 44 1 0 -2.617154 4.566076 -1.130041 45 1 0 5.127239 -0.977060 2.280993 46 1 0 3.098145 -0.075212 -1.402118 47 1 0 7.255155 -0.238567 1.301758 48 1 0 5.246841 0.665947 -2.399682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457594 0.000000 3 F 8.784500 4.697073 0.000000 4 O 4.674962 4.289112 6.324001 0.000000 5 N 5.155359 3.642771 6.245115 2.954563 0.000000 6 N 2.575860 5.338013 8.756420 3.149217 4.802183 7 N 6.021775 4.783947 6.616477 2.806758 1.362279 8 N 7.242202 5.020511 6.470806 4.819633 2.199063 9 N 9.388164 12.862921 15.851583 9.567665 11.047217 10 C 3.913738 2.906330 5.694552 1.413687 2.498438 11 C 2.854354 3.110386 6.392900 2.404875 3.867851 12 C 3.743290 2.972536 6.414679 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948435 14 C 3.922588 4.126612 6.419979 2.829397 5.063888 15 C 1.768499 4.155901 7.867708 3.051563 4.330732 16 C 5.261375 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762163 3.700684 18 C 2.554217 6.269541 10.021439 4.438878 5.672143 19 C 6.561755 2.344075 2.353298 4.887274 4.552750 20 C 7.443160 4.124157 2.363614 4.154446 4.703516 21 C 6.040747 3.852527 6.157231 4.231517 1.348350 22 C 1.725421 6.026391 10.193875 5.194645 5.923440 23 C 7.528241 3.603186 1.347453 5.014511 5.039116 24 C 4.000363 7.645598 11.182516 5.224098 6.603756 25 C 7.163260 5.423267 6.704753 4.054564 2.099989 26 C 4.729097 8.739260 12.489297 6.597832 7.739309 27 C 4.998042 8.070481 11.126625 4.928794 6.659662 28 C 6.106560 10.013482 13.596015 7.515089 8.744648 29 C 6.318789 9.433657 12.350862 6.095793 7.801768 30 C 6.798241 10.333826 13.540942 7.306320 8.779778 31 C 8.226543 11.725284 14.803637 8.529973 10.010760 32 H 2.780858 2.353686 6.086644 3.314587 4.138794 33 H 3.351900 3.896314 7.469963 2.606865 2.077617 34 H 3.478422 2.310733 6.369328 3.366453 2.063602 35 H 4.396069 4.981471 6.980443 2.540933 5.224345 36 H 4.792159 3.946029 5.489968 3.113941 5.218881 37 H 3.806423 4.633751 7.103610 3.859605 5.974481 38 H 5.276015 4.629983 6.438364 0.978157 2.462050 39 H 6.520609 4.506284 4.508743 2.339891 3.893331 40 H 6.955283 2.578506 2.616222 5.859019 5.251837 41 H 8.399982 5.207719 2.603164 4.774817 5.498988 42 H 5.943790 3.474266 6.167613 4.903224 2.136897 43 H 2.457794 6.838941 11.153094 6.242425 6.757204 44 H 8.098455 6.428135 7.214913 4.653273 3.141504 45 H 4.459626 8.715993 12.724779 7.100410 7.999700 46 H 4.926664 7.452118 10.206557 3.994614 5.999572 47 H 6.805867 10.871031 14.588050 8.555672 9.653745 48 H 7.141063 9.908696 12.471238 6.240755 8.094124 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960244 2.263519 0.000000 9 N 7.633631 10.642107 12.615612 0.000000 10 C 3.241513 3.009686 4.532246 10.400029 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570174 2.446447 3.625768 10.411314 1.555438 13 C 4.693645 3.474150 4.460147 11.857891 1.542539 14 C 3.050990 5.430213 7.080515 10.145193 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538380 4.359463 4.739077 12.953580 2.585485 17 C 5.533393 3.768998 4.793832 12.268253 2.560016 18 C 1.384441 6.012508 7.770593 6.883894 4.468699 19 C 6.874410 5.290700 5.302374 14.259847 3.879737 20 C 6.870973 4.801307 5.348184 13.630001 3.857803 21 C 6.051682 2.209456 1.326262 12.223750 3.629638 22 C 2.320325 6.532466 7.996594 7.796695 4.857184 23 C 7.427016 5.450260 5.564820 14.544828 4.347098 24 C 2.462242 6.700516 8.589648 5.409710 5.570157 25 C 6.402051 1.327313 1.358541 11.662771 4.163411 26 C 3.756077 7.885358 9.661400 4.843463 6.865986 27 C 2.839147 6.478339 8.550146 4.846445 5.619288 28 C 4.892883 8.727868 10.568890 3.518430 7.961454 29 C 4.227273 7.475772 9.559877 3.520947 6.910817 30 C 5.089623 8.551510 10.529225 2.596307 7.988907 31 C 6.487795 9.674360 11.654759 1.164033 9.306508 32 H 3.334805 5.009853 6.144709 10.967223 2.150547 33 H 2.937437 2.743818 4.173471 9.426975 2.165717 34 H 4.051309 3.318354 3.932518 11.096047 2.198730 35 H 2.827602 5.330973 7.220698 9.365195 2.846584 36 H 4.087762 5.565718 7.049374 11.111076 2.785710 37 H 3.283499 6.432212 8.038004 10.195576 3.518495 38 H 3.791740 1.953776 4.091987 9.705721 1.947463 39 H 5.313814 3.614354 5.023482 11.576229 2.721006 40 H 7.600921 6.122095 5.853174 15.093026 4.741140 41 H 7.618096 5.378658 5.937735 14.050909 4.728057 42 H 6.403146 3.239100 2.152896 12.836419 4.033930 43 H 3.363211 7.399809 8.747856 7.766867 5.879750 44 H 7.109309 2.106054 2.153127 11.815266 5.000958 45 H 4.119030 8.312099 9.931707 5.643786 7.164692 46 H 2.457035 5.730426 7.888724 5.664870 4.831861 47 H 5.859346 9.679980 11.443491 3.498818 8.942888 48 H 4.855040 7.596782 9.742369 3.503370 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897260 2.497873 0.000000 16 C 3.175934 3.117807 1.398046 3.853124 4.508261 17 C 3.587690 3.661122 1.400493 3.653432 4.948146 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457551 4.424168 2.458007 4.874760 5.847804 20 C 4.763360 4.828570 2.447246 4.711099 6.200494 21 C 4.941914 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091764 5.111420 2.804633 5.212388 6.554954 24 C 4.958616 5.569062 7.078227 5.360966 3.596194 25 C 5.686906 3.496409 4.291725 6.627779 6.184759 26 C 6.194852 6.717955 8.379648 6.637381 4.749030 27 C 5.235701 5.800058 7.084973 5.411796 4.131517 28 C 7.387084 7.837546 9.481627 7.716451 5.997691 29 C 6.600335 7.063842 8.354738 6.686941 5.520033 30 C 7.569652 7.996580 9.478824 7.745894 6.328445 31 C 8.946678 9.316510 10.778631 9.055798 7.742063 32 H 1.093560 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782076 1.089290 2.839061 4.260865 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798052 3.772359 39 H 3.776797 3.894175 2.133264 3.661263 4.979683 40 H 5.166479 5.106210 3.433352 5.650711 6.483484 41 H 5.647085 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514320 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094937 7.347585 7.024064 45 H 6.384088 6.907955 8.652037 6.940986 4.881740 46 H 4.579950 5.191958 6.236109 4.654893 3.720346 47 H 8.327716 8.744601 10.467180 8.689967 6.895536 48 H 7.060013 7.484284 8.597891 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671290 6.867352 0.000000 19 C 1.387590 2.790724 8.033406 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805978 4.352056 6.840908 4.573879 5.043308 22 C 6.693532 7.347579 1.374771 8.044530 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943456 7.846103 1.474391 9.299763 9.217413 25 C 4.956731 4.416605 7.272367 5.641813 5.158817 26 C 9.162223 9.209593 2.517896 10.531437 10.576820 27 C 8.138300 7.622349 2.489576 9.448139 8.999691 28 C 10.356831 10.203574 3.790191 11.719907 11.585253 29 C 9.459659 8.791317 3.771811 10.753243 10.159589 30 C 10.498893 10.024464 4.287609 11.829376 11.404242 31 C 11.845393 11.243211 5.719867 13.162129 12.614276 32 H 2.750445 3.860004 4.323019 3.979196 4.826954 33 H 4.150029 4.513186 3.632493 5.486139 5.771246 34 H 2.901657 4.138219 4.797318 4.180595 5.133444 35 H 4.585687 3.871388 4.122720 5.609733 5.026198 36 H 3.396507 3.027142 5.370723 4.181600 3.873810 37 H 4.567159 4.653690 4.315414 5.530945 5.601410 38 H 4.050254 2.937780 4.959912 5.113313 4.262210 39 H 3.355468 1.083154 6.668372 3.873819 2.151029 40 H 2.155724 3.873639 8.677660 1.082972 3.415620 41 H 3.845198 2.168397 8.976604 3.404551 1.083821 42 H 3.727560 4.830876 7.113643 4.420546 5.399417 43 H 7.614374 8.389059 2.218597 8.953265 9.637653 44 H 5.848157 4.977512 7.979131 6.432631 5.630223 45 H 9.289898 9.603788 2.749821 10.659573 10.943625 46 H 7.373698 6.661021 2.676362 8.640318 8.028280 47 H 11.289505 11.234491 4.665269 12.660538 12.614369 48 H 9.794315 8.868637 4.638838 11.035005 10.205882 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118688 8.891067 0.000000 24 C 7.808626 2.546142 9.845983 0.000000 25 C 2.096542 7.723277 5.706260 7.934599 0.000000 26 C 8.868896 3.039610 11.152163 1.406588 9.066562 27 C 7.936429 3.785972 9.804172 1.406209 7.702182 28 C 9.889227 4.425659 12.257746 2.431607 9.869643 29 C 9.059469 4.970883 11.040478 2.431450 8.628033 30 C 9.982935 5.237014 12.215369 2.813406 9.676529 31 C 11.200031 6.645680 13.488117 4.245680 10.739929 32 H 4.987362 4.229478 4.849488 5.704778 6.083201 33 H 3.211531 3.872673 6.152170 4.639149 3.882418 34 H 2.657685 4.647862 5.123999 6.047185 4.151560 35 H 6.444107 4.884759 5.766843 4.929725 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646288 37 H 7.052041 4.632484 5.965937 5.385467 7.644050 38 H 3.708978 5.719578 5.165672 5.633058 3.180315 39 H 4.731568 7.338945 3.378339 7.478487 4.354885 40 H 5.081568 8.537170 2.164755 10.008288 6.384896 41 H 5.827952 9.486181 2.145993 9.897095 5.629581 42 H 1.080824 6.995116 5.199197 8.199051 3.155421 43 H 7.676023 1.079824 9.863072 2.953294 8.538009 44 H 3.141001 8.543569 6.308624 8.499091 1.081058 45 H 9.046954 2.742926 11.397142 2.166785 9.472252 46 H 7.318717 4.048894 8.898932 2.148982 6.977379 47 H 10.750840 5.085910 13.248460 3.414307 10.791174 48 H 9.363701 5.911746 11.191077 3.414182 8.700753 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737443 4.919918 6.828961 6.155802 7.016889 34 H 7.088865 6.485719 8.300275 7.790066 8.618190 35 H 6.265278 4.727600 7.209814 5.916487 7.067706 36 H 7.719058 6.400110 8.782356 7.643940 8.757384 37 H 6.542034 5.591763 7.647037 6.848301 7.788462 38 H 6.968460 5.261092 7.813456 6.331182 7.543002 39 H 8.871356 7.075455 9.757744 8.151949 9.444705 40 H 11.180757 10.266061 12.418311 11.598645 12.618273 41 H 11.281326 9.550883 12.218180 10.634122 11.930874 42 H 9.191281 8.490166 10.293096 9.670345 10.518878 43 H 2.930773 4.329797 4.270004 5.333143 5.316474 44 H 9.628183 8.115849 10.317713 8.917050 9.997304 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332533 3.268788 0.000000 34 H 9.977617 2.631082 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558133 1.775899 37 H 9.103285 2.482567 4.865170 4.903085 1.774250 38 H 8.706549 4.050764 2.605250 3.473451 3.495090 39 H 10.594608 4.317733 4.553256 4.597392 3.562715 40 H 13.977866 4.505873 6.160840 4.659643 6.480033 41 H 13.078822 5.804864 6.626885 6.134029 5.586652 42 H 11.782947 4.949550 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438743 5.937393 44 H 10.961282 7.016734 4.777739 5.204025 7.174051 45 H 4.590679 6.867138 5.949214 7.117107 6.727758 46 H 4.607560 5.584858 4.428625 5.976748 3.873343 47 H 2.679847 8.980374 7.719567 9.141891 8.228058 48 H 2.681615 8.062938 6.639364 8.306979 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170385 4.718241 2.451166 0.000000 40 H 4.986717 6.178172 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812197 2.502809 4.302947 42 H 6.468264 7.227332 4.536298 5.386981 4.711036 43 H 6.827229 5.587351 6.720141 8.402108 9.377425 44 H 7.336357 8.394762 3.707972 4.753276 7.210401 45 H 8.027525 6.749956 7.501745 9.376924 11.219757 46 H 5.571629 4.981972 4.346242 6.057601 9.511348 47 H 9.767194 8.559506 8.845129 10.815263 13.320751 48 H 7.890362 7.263290 6.407483 8.122895 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916978 4.170808 9.359742 0.000000 45 H 11.718425 9.246642 2.269485 10.116181 0.000000 46 H 8.533411 7.937039 4.799438 7.367511 4.300682 47 H 13.268783 11.107418 4.719932 11.245475 2.456074 48 H 10.577486 10.065108 6.354233 8.869352 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693682 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059045740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3482 3285. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001023 -0.000000762 2 9 0.000000401 -0.000001024 -0.000000635 3 9 -0.000000004 -0.000000017 -0.000000113 4 8 0.000000144 0.000000781 0.000000136 5 7 -0.000000347 -0.000000353 0.000000818 6 7 0.000000270 0.000000069 -0.000000593 7 7 -0.000000023 -0.000000029 0.000001166 8 7 -0.000000438 -0.000000771 0.000002106 9 7 -0.000000123 0.000001535 0.000000042 10 6 -0.000000000 -0.000000024 -0.000000165 11 6 0.000000154 -0.000000222 -0.000000610 12 6 -0.000000094 -0.000000695 0.000000494 13 6 -0.000000102 -0.000000089 0.000000408 14 6 0.000000111 0.000000336 -0.000001060 15 6 0.000000112 -0.000000380 -0.000000438 16 6 0.000000202 -0.000000615 0.000000201 17 6 -0.000000126 0.000000494 -0.000000104 18 6 0.000000135 -0.000000177 -0.000000611 19 6 0.000000198 -0.000000566 -0.000000179 20 6 -0.000000058 0.000000534 -0.000000011 21 6 -0.000000282 -0.000000734 0.000001653 22 6 0.000000211 -0.000000916 -0.000000752 23 6 -0.000000104 -0.000000037 -0.000000070 24 6 0.000000021 0.000000130 -0.000000450 25 6 -0.000000237 -0.000000342 0.000001984 26 6 0.000000062 -0.000000138 -0.000000472 27 6 -0.000000002 0.000000709 -0.000000151 28 6 0.000000136 0.000000262 -0.000000410 29 6 -0.000000124 0.000001112 -0.000000110 30 6 -0.000000093 0.000000835 -0.000000154 31 6 -0.000000214 0.000001177 0.000000012 32 1 0.000000061 -0.000000607 -0.000000745 33 1 -0.000000042 -0.000000581 0.000000496 34 1 -0.000000022 -0.000001100 0.000000392 35 1 0.000000099 0.000000753 -0.000000903 36 1 0.000000148 0.000000451 -0.000001102 37 1 0.000000272 0.000000255 -0.000001504 38 1 -0.000000112 0.000000562 0.000000623 39 1 -0.000000212 0.000000845 0.000000198 40 1 0.000000175 -0.000000977 -0.000000309 41 1 -0.000000132 0.000000938 0.000000136 42 1 -0.000000089 -0.000001349 0.000001232 43 1 0.000000280 -0.000001194 -0.000000743 44 1 -0.000000467 0.000000252 0.000002226 45 1 0.000000208 -0.000000589 -0.000000690 46 1 -0.000000075 0.000000925 -0.000000145 47 1 0.000000076 0.000000043 -0.000000445 48 1 -0.000000190 0.000001552 0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002226 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000826 RMS 0.000000119 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 8.00D-11 DEPred=-1.82D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.64680437D-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= 1.45795138D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 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2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 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0.00000 0.00000 2.10512 A59 2.25048 0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 -0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 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0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.133786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798304 2.573599 2 9 0 -3.572318 -1.095905 1.759670 3 9 0 -7.055159 -1.116421 -1.391823 4 8 0 -0.881662 0.251771 -1.296567 5 7 0 -2.100870 2.061817 0.695093 6 7 0 1.546232 -1.029829 0.246298 7 7 0 -1.783333 2.763936 -0.428296 8 7 0 -3.431139 3.812774 0.715470 9 7 0 8.647349 1.037864 -1.643440 10 6 0 -1.568005 -0.225715 -0.156632 11 6 0 -0.895566 -1.586816 0.253542 12 6 0 -1.421193 0.808189 0.996136 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814542 -2.554457 -0.941466 15 6 0 0.474558 -1.415526 0.869729 16 6 0 -3.985486 -0.887741 0.477581 17 6 0 -3.549154 -0.280414 -1.777049 18 6 0 2.658457 -1.001094 1.070195 19 6 0 -5.327556 -1.112586 0.206109 20 6 0 -4.888650 -0.493090 -2.102008 21 6 0 -3.084938 2.704286 1.356072 22 6 0 2.416298 -1.385616 2.367691 23 6 0 -5.756777 -0.905735 -1.099514 24 6 0 3.951666 -0.572756 0.506309 25 6 0 -2.611869 3.799152 -0.368157 26 6 0 5.139258 -0.614043 1.258910 27 6 0 4.010809 -0.107262 -0.819301 28 6 0 6.345910 -0.201196 0.711864 29 6 0 5.213348 0.307457 -1.376595 30 6 0 6.392710 0.264624 -0.614114 31 6 0 7.636232 0.691114 -1.182594 32 1 0 -1.540982 -2.026089 1.019279 33 1 0 -0.359509 1.019344 1.139398 34 1 0 -1.841210 0.425662 1.925550 35 1 0 -0.158874 -2.148439 -1.712438 36 1 0 -1.805011 -2.721177 -1.371817 37 1 0 -0.415312 -3.518356 -0.614473 38 1 0 -1.052803 1.212443 -1.364475 39 1 0 -2.850145 0.033512 -2.542594 40 1 0 -6.007869 -1.435815 0.984264 41 1 0 -5.258283 -0.344643 -3.109978 42 1 0 -3.504675 2.338147 2.282323 43 1 0 3.104590 -1.445408 3.197569 44 1 0 -2.617186 4.566067 -1.130062 45 1 0 5.127257 -0.977164 2.280963 46 1 0 3.098136 -0.075121 -1.402086 47 1 0 7.255177 -0.238674 1.301731 48 1 0 5.246836 0.666033 -2.399646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457570 0.000000 3 F 8.784486 4.697074 0.000000 4 O 4.674962 4.289107 6.324009 0.000000 5 N 5.155353 3.642759 6.245110 2.954563 0.000000 6 N 2.575861 5.337997 8.756419 3.149222 4.802192 7 N 6.021773 4.783935 6.616472 2.806756 1.362279 8 N 7.242194 5.020499 6.470794 4.819633 2.199063 9 N 9.388163 12.862908 15.851594 9.567670 11.047236 10 C 3.913736 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110372 6.392893 2.404877 3.867848 12 C 3.743285 2.972523 6.414674 2.420161 1.457454 13 C 5.060675 2.381941 4.152078 2.432487 2.948430 14 C 3.922590 4.126601 6.419974 2.829402 5.063887 15 C 1.768499 4.155882 7.867701 3.051565 4.330732 16 C 5.261360 1.363008 3.601370 3.752307 3.506990 17 C 6.304469 3.629592 3.624829 2.762172 3.700683 18 C 2.554217 6.269523 10.021435 4.438882 5.672153 19 C 6.561738 2.344076 2.353298 4.887277 4.552741 20 C 7.443154 4.124157 2.363614 4.154456 4.703513 21 C 6.040738 3.852516 6.157222 4.231518 1.348350 22 C 1.725421 6.026371 10.193866 5.194647 5.923444 23 C 7.528229 3.603187 1.347453 5.014518 5.039110 24 C 4.000363 7.645582 11.182516 5.224104 6.603772 25 C 7.163255 5.423254 6.704743 4.054562 2.099988 26 C 4.729097 8.739251 12.489299 6.597847 7.739353 27 C 4.998041 8.070459 11.126627 4.928789 6.659648 28 C 6.106560 10.013473 13.596021 7.515103 8.744690 29 C 6.318788 9.433637 12.350867 6.095790 7.801760 30 C 6.798241 10.333812 13.540949 7.306326 8.779797 31 C 8.226542 11.725270 14.803646 8.529979 10.010779 32 H 2.780859 2.353667 6.086629 3.314588 4.138786 33 H 3.351898 3.896300 7.469960 2.606863 2.077618 34 H 3.478411 2.310717 6.369321 3.366453 2.063602 35 H 4.396070 4.981462 6.980444 2.540941 5.224348 36 H 4.792160 3.946023 5.489964 3.113946 5.218878 37 H 3.806425 4.633736 7.103600 3.859610 5.974479 38 H 5.276015 4.629979 6.438373 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339903 3.893334 40 H 6.955261 2.578508 2.616222 5.859022 5.251827 41 H 8.399978 5.207719 2.603165 4.774827 5.498988 42 H 5.943777 3.474256 6.167603 4.903225 2.136897 43 H 2.457794 6.838919 11.153083 6.242426 6.757206 44 H 8.098452 6.428122 7.214902 4.653269 3.141503 45 H 4.459626 8.715988 12.724780 7.100430 7.999763 46 H 4.926662 7.452091 10.206558 3.994595 5.999528 47 H 6.805867 10.871026 14.588057 8.555690 9.653802 48 H 7.141062 9.908673 12.471245 6.240744 8.094097 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642135 12.615643 0.000000 10 C 3.241516 3.009681 4.532242 10.400033 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411323 1.555437 13 C 4.693646 3.474142 4.460138 11.857896 1.542538 14 C 3.050988 5.430212 7.080511 10.145192 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577040 16 C 5.538373 4.359453 4.739064 12.953579 2.585482 17 C 5.533399 3.768995 4.793825 12.268268 2.560018 18 C 1.384441 6.012522 7.770606 6.883894 4.468702 19 C 6.874404 5.290691 5.302360 14.259847 3.879735 20 C 6.870977 4.801304 5.348176 13.630017 3.857805 21 C 6.051689 2.209457 1.326262 12.223771 3.629636 22 C 2.320325 6.532475 7.996600 7.796693 4.857185 23 C 7.427015 5.450254 5.564807 14.544837 4.347098 24 C 2.462241 6.700538 8.589669 5.409710 5.570161 25 C 6.402063 1.327313 1.358541 11.662806 4.163405 26 C 3.756075 7.885409 9.661456 4.843463 6.865999 27 C 2.839149 6.478329 8.550133 4.846445 5.619281 28 C 4.892882 8.727919 10.568947 3.518430 7.961466 29 C 4.227275 7.475768 9.559871 3.520947 6.910813 30 C 5.089623 8.551536 10.529252 2.596307 7.988911 31 C 6.487795 9.674387 11.654789 1.164033 9.306512 32 H 3.334805 5.009845 6.144698 10.967223 2.150545 33 H 2.937445 2.743818 4.173472 9.426984 2.165716 34 H 4.051309 3.318353 3.932517 11.096052 2.198730 35 H 2.827600 5.330977 7.220700 9.365194 2.846586 36 H 4.087760 5.565714 7.049367 11.111075 2.785710 37 H 3.283496 6.432211 8.037998 10.195574 3.518495 38 H 3.791748 1.953775 4.091989 9.705733 1.947464 39 H 5.313826 3.614355 5.023480 11.576251 2.721010 40 H 7.600912 6.122086 5.853159 15.093023 4.741137 41 H 7.618102 5.378657 5.937729 14.050931 4.728059 42 H 6.403150 3.239101 2.152896 12.836435 4.033929 43 H 3.363211 7.399816 8.747859 7.766865 5.879751 44 H 7.109322 2.106054 2.153127 11.815309 5.000952 45 H 4.119026 8.312170 9.931788 5.643786 7.164711 46 H 2.457039 5.730380 7.888675 5.664870 4.831843 47 H 5.859345 9.680048 11.443569 3.498818 8.942904 48 H 4.855042 7.596756 9.742339 3.503369 7.229688 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541652 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497874 0.000000 16 C 3.175925 3.117800 1.398045 3.853118 4.508251 17 C 3.587689 3.661124 1.400493 3.653432 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424160 2.458007 4.874753 5.847794 20 C 4.763357 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091758 5.111416 2.804633 5.212384 6.554948 24 C 4.958615 5.569070 7.078230 5.360964 3.596194 25 C 5.686902 3.496407 4.291714 6.627775 6.184760 26 C 6.194850 6.717984 8.379657 6.637364 4.749028 27 C 5.235703 5.800043 7.084969 5.411811 4.131519 28 C 7.387082 7.837573 9.481636 7.716437 5.997690 29 C 6.600337 7.063831 8.354737 6.686953 5.520034 30 C 7.569652 7.996589 9.478828 7.745893 6.328445 31 C 8.946678 9.316519 10.778636 9.055797 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423142 2.761006 3.798057 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979690 40 H 5.166468 5.106201 3.433351 5.650703 6.483471 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649759 43 H 4.968757 5.514320 7.241446 5.806996 3.512378 44 H 6.537301 4.480264 5.094925 7.347581 7.024066 45 H 6.384083 6.908000 8.652049 6.940957 4.881736 46 H 4.579955 5.191921 6.236098 4.654925 3.720348 47 H 8.327713 8.744638 10.467193 8.689945 6.895535 48 H 7.060017 7.484260 8.597886 7.016990 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867358 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805968 4.352054 6.840917 4.573868 5.043303 22 C 6.693521 7.347581 1.374771 8.044517 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846112 1.474391 9.299758 9.217421 25 C 4.956719 4.416598 7.272382 5.641800 5.158809 26 C 9.162223 9.209607 2.517896 10.531436 10.576830 27 C 8.138290 7.622355 2.489575 9.448132 8.999698 28 C 10.356832 10.203590 3.790191 11.719907 11.585267 29 C 9.459651 8.791325 3.771811 10.753238 10.159599 30 C 10.498890 10.024477 4.287608 11.829375 11.404255 31 C 11.845391 11.243225 5.719866 13.162129 12.614291 32 H 2.750431 3.859998 4.323019 3.979180 4.826945 33 H 4.150022 4.513188 3.632503 5.486132 5.771246 34 H 2.901647 4.138218 4.797319 4.180585 5.133441 35 H 4.585684 3.871394 4.122717 5.609731 5.026203 36 H 3.396503 3.027139 5.370722 4.181596 3.873807 37 H 4.567150 4.653688 4.315410 5.530933 5.601406 38 H 4.050256 2.937789 4.959920 5.113317 4.262220 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113648 4.420534 5.399412 43 H 7.614362 8.389061 2.218597 8.953251 9.637651 44 H 5.848144 4.977503 7.979149 6.432618 5.630213 45 H 9.289901 9.603803 2.749820 10.659572 10.943635 46 H 7.373683 6.661021 2.676362 8.640308 8.028283 47 H 11.289509 11.234509 4.665269 12.660541 12.614384 48 H 9.794305 8.868643 4.638838 11.035000 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118679 8.891060 0.000000 24 C 7.808641 2.546142 9.845984 0.000000 25 C 2.096542 7.723286 5.706250 7.934623 0.000000 26 C 8.868942 3.039611 11.152167 1.406588 9.066620 27 C 7.936413 3.785970 9.804173 1.406209 7.702172 28 C 9.889272 4.425659 12.257752 2.431607 9.869702 29 C 9.059459 4.970881 11.040482 2.431449 8.628030 30 C 9.982955 5.237013 12.215375 2.813405 9.676560 31 C 11.200052 6.645678 13.488125 4.245679 10.739962 32 H 4.987352 4.229478 4.849474 5.704779 6.083191 33 H 3.211532 3.872679 6.152167 4.639161 3.882419 34 H 2.657685 4.647859 5.123992 6.047189 4.151559 35 H 6.444109 4.884758 5.766845 4.929722 6.572527 36 H 6.206065 5.795437 4.357343 6.425138 6.646280 37 H 7.052036 4.632482 5.965928 5.385462 7.644047 38 H 3.708981 5.719583 5.165680 5.633069 3.180314 39 H 4.731570 7.338954 3.378339 7.478503 4.354882 40 H 5.081555 8.537153 2.164755 10.008279 6.384883 41 H 5.827950 9.486183 2.145993 9.897106 5.629576 42 H 1.080824 6.995115 5.199188 8.199061 3.155421 43 H 7.676023 1.079824 9.863063 2.953293 8.538016 44 H 3.141000 8.543581 6.308612 8.499119 1.081058 45 H 9.047023 2.742928 11.397145 2.166785 9.472333 46 H 7.318670 4.048891 8.898930 2.148982 6.977332 47 H 10.750904 5.085912 13.248468 3.414307 10.791254 48 H 9.363671 5.911743 11.191081 3.414182 8.700725 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417768 33 H 5.737480 4.919900 6.828993 6.155789 7.016899 34 H 7.088888 6.485703 8.300296 7.790053 8.618194 35 H 6.265261 4.727616 7.209800 5.916501 7.067704 36 H 7.719042 6.400124 8.782342 7.643952 8.757382 37 H 6.542006 5.591785 7.647015 6.848320 7.788459 38 H 6.968488 5.261083 7.813482 6.331176 7.543014 39 H 8.871377 7.075468 9.757767 8.151964 9.444724 40 H 11.180751 10.266051 12.418307 11.598636 12.618267 41 H 11.281339 9.550895 12.218197 10.634138 11.930891 42 H 9.191321 8.490147 10.293135 9.670332 10.518892 43 H 2.930775 4.329794 4.270005 5.333140 5.316471 44 H 9.628248 8.115842 10.317779 8.917051 9.997342 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332542 3.268788 0.000000 34 H 9.977622 2.631074 1.779307 0.000000 35 H 8.313091 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558129 1.775899 37 H 9.103283 2.482566 4.865172 4.903078 1.774249 38 H 8.706560 4.050764 2.605249 3.473453 3.495098 39 H 10.594628 4.317731 4.553262 4.597396 3.562725 40 H 13.977861 4.505855 6.160831 4.659631 6.480029 41 H 13.078842 5.804855 6.626887 6.134028 5.586659 42 H 11.782962 4.949539 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723459 5.438739 5.937392 44 H 10.961323 7.016724 4.777739 5.204023 7.174054 45 H 4.590679 6.867132 5.949271 7.117147 6.727728 46 H 4.607560 5.584864 4.428578 5.976712 3.873381 47 H 2.679847 8.980370 7.719612 9.141923 8.228036 48 H 2.681615 8.062943 6.639335 8.306955 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170384 4.718244 2.451180 0.000000 40 H 4.986712 6.178158 6.089542 4.956700 0.000000 41 H 4.538084 6.305106 4.812209 2.502809 4.302947 42 H 6.468258 7.227324 4.536301 5.386983 4.711021 43 H 6.827230 5.587351 6.720144 8.402116 9.377405 44 H 7.336348 8.394759 3.707970 4.753270 7.210388 45 H 8.027498 6.749909 7.501782 9.376946 11.219752 46 H 5.571658 4.982019 4.346209 6.057608 9.511335 47 H 9.767174 8.559471 8.845164 10.815288 13.320748 48 H 7.890384 7.263324 6.407464 8.122907 11.938886 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916970 4.170808 9.359752 0.000000 45 H 11.718437 9.246705 2.269494 10.116269 0.000000 46 H 8.533421 7.936993 4.799433 7.367464 4.300682 47 H 13.268801 11.107475 4.719934 11.245563 2.456075 48 H 10.577502 10.065076 6.354229 8.869326 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693691 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065594147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1453 732. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1645 1446. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000334 -0.000001183 -0.000000860 2 9 -0.000000066 -0.000001216 0.000000111 3 9 0.000000051 0.000000011 -0.000000087 4 8 -0.000000362 0.000000201 0.000000270 5 7 0.000000047 -0.000000665 0.000001364 6 7 -0.000000079 -0.000000020 -0.000000404 7 7 -0.000000552 0.000000106 0.000001614 8 7 -0.000000177 -0.000000485 0.000001768 9 7 -0.000000250 0.000001488 0.000000099 10 6 0.000000018 -0.000000119 0.000000224 11 6 0.000000140 -0.000000175 -0.000000648 12 6 0.000000041 -0.000000455 0.000000469 13 6 0.000000133 -0.000000027 -0.000000466 14 6 0.000000239 0.000000363 -0.000001080 15 6 0.000000208 -0.000000328 -0.000000810 16 6 -0.000000022 -0.000000537 -0.000000510 17 6 -0.000000019 0.000000474 0.000000304 18 6 0.000000147 -0.000000332 -0.000000475 19 6 0.000000001 -0.000000577 -0.000000198 20 6 -0.000000088 0.000000485 0.000000154 21 6 -0.000000078 -0.000001060 0.000001179 22 6 0.000000261 -0.000000786 -0.000000663 23 6 0.000000139 -0.000000006 -0.000000072 24 6 0.000000117 0.000000112 -0.000000386 25 6 -0.000000497 0.000000217 0.000001787 26 6 0.000000156 -0.000000086 -0.000000528 27 6 -0.000000081 0.000000741 -0.000000268 28 6 -0.000000051 0.000000217 -0.000000324 29 6 -0.000000097 0.000001056 -0.000000061 30 6 -0.000000035 0.000000857 -0.000000176 31 6 -0.000000031 0.000001257 -0.000000090 32 1 0.000000403 -0.000000595 -0.000000847 33 1 -0.000000040 -0.000000517 0.000000549 34 1 0.000000133 -0.000000969 0.000000261 35 1 0.000000094 0.000000761 -0.000000939 36 1 0.000000181 0.000000461 -0.000001087 37 1 0.000000278 0.000000218 -0.000001549 38 1 -0.000000270 0.000000474 0.000000670 39 1 -0.000000060 0.000000943 0.000000207 40 1 0.000000167 -0.000000991 -0.000000289 41 1 -0.000000141 0.000000927 0.000000177 42 1 -0.000000112 -0.000001345 0.000001328 43 1 0.000000289 -0.000001144 -0.000000798 44 1 -0.000000481 0.000000299 0.000002255 45 1 0.000000184 -0.000000561 -0.000000630 46 1 -0.000000069 0.000000889 -0.000000155 47 1 0.000000086 0.000000072 -0.000000427 48 1 -0.000000189 0.000001550 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002255 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000899 RMS 0.000000129 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -7.55D-11 DEPred=-2.13D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.93033615D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91497 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94177 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 -0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 -0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 -0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00000 0.00000 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 -0.99502 D11 1.09304 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.409577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798332 2.573593 2 9 0 -3.572339 -1.095914 1.759669 3 9 0 -7.055161 -1.116398 -1.391842 4 8 0 -0.881666 0.251761 -1.296560 5 7 0 -2.100859 2.061812 0.695104 6 7 0 1.546228 -1.029835 0.246297 7 7 0 -1.783316 2.763934 -0.428281 8 7 0 -3.431114 3.812779 0.715486 9 7 0 8.647337 1.037882 -1.643449 10 6 0 -1.568008 -0.225724 -0.156625 11 6 0 -0.895569 -1.586828 0.253543 12 6 0 -1.421190 0.808178 0.996145 13 6 0 -3.056808 -0.467989 -0.479436 14 6 0 -0.814546 -2.554462 -0.941471 15 6 0 0.474557 -1.415541 0.869727 16 6 0 -3.985496 -0.887744 0.477578 17 6 0 -3.549150 -0.280407 -1.777046 18 6 0 2.658455 -1.001101 1.070192 19 6 0 -5.327566 -1.112580 0.206098 20 6 0 -4.888645 -0.493075 -2.102014 21 6 0 -3.084923 2.704285 1.356083 22 6 0 2.416300 -1.385633 2.367686 23 6 0 -5.756779 -0.905720 -1.099526 24 6 0 3.951661 -0.572754 0.506307 25 6 0 -2.611843 3.799156 -0.368139 26 6 0 5.139245 -0.613983 1.258925 27 6 0 4.010811 -0.107312 -0.819321 28 6 0 6.345894 -0.201132 0.711877 29 6 0 5.213348 0.307410 -1.376618 30 6 0 6.392701 0.264634 -0.614120 31 6 0 7.636221 0.691128 -1.182602 32 1 0 -1.540982 -2.026105 1.019279 33 1 0 -0.359505 1.019327 1.139408 34 1 0 -1.841210 0.425652 1.925558 35 1 0 -0.158881 -2.148439 -1.712443 36 1 0 -1.805016 -2.721181 -1.371820 37 1 0 -0.415315 -3.518363 -0.614484 38 1 0 -1.052803 1.212434 -1.364465 39 1 0 -2.850135 0.033520 -2.542586 40 1 0 -6.007885 -1.435808 0.984248 41 1 0 -5.258272 -0.344620 -3.109984 42 1 0 -3.504666 2.338147 2.282333 43 1 0 3.104594 -1.445433 3.197562 44 1 0 -2.617152 4.566076 -1.130040 45 1 0 5.127239 -0.977057 2.280994 46 1 0 3.098145 -0.075215 -1.402119 47 1 0 7.255154 -0.238563 1.301758 48 1 0 5.246841 0.665945 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457596 0.000000 3 F 8.784501 4.697073 0.000000 4 O 4.674962 4.289113 6.324001 0.000000 5 N 5.155360 3.642772 6.245116 2.954563 0.000000 6 N 2.575860 5.338014 8.756420 3.149217 4.802183 7 N 6.021776 4.783948 6.616478 2.806758 1.362279 8 N 7.242202 5.020512 6.470807 4.819633 2.199063 9 N 9.388164 12.862922 15.851582 9.567664 11.047215 10 C 3.913738 2.906331 5.694552 1.413687 2.498438 11 C 2.854354 3.110387 6.392900 2.404875 3.867851 12 C 3.743291 2.972538 6.414679 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432483 2.948436 14 C 3.922588 4.126614 6.419980 2.829396 5.063889 15 C 1.768499 4.155902 7.867709 3.051563 4.330732 16 C 5.261376 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762162 3.700684 18 C 2.554217 6.269542 10.021439 4.438877 5.672142 19 C 6.561757 2.344075 2.353298 4.887273 4.552750 20 C 7.443161 4.124157 2.363614 4.154446 4.703516 21 C 6.040748 3.852528 6.157232 4.231517 1.348350 22 C 1.725421 6.026393 10.193876 5.194645 5.923439 23 C 7.528242 3.603186 1.347453 5.014511 5.039117 24 C 4.000363 7.645599 11.182516 5.224098 6.603755 25 C 7.163260 5.423268 6.704754 4.054564 2.099989 26 C 4.729097 8.739262 12.489297 6.597831 7.739307 27 C 4.998042 8.070482 11.126624 4.928794 6.659661 28 C 6.106560 10.013483 13.596015 7.515088 8.744646 29 C 6.318789 9.433658 12.350861 6.095793 7.801768 30 C 6.798241 10.333827 13.540942 7.306319 8.779777 31 C 8.226543 11.725285 14.803637 8.529972 10.010759 32 H 2.780858 2.353687 6.086645 3.314587 4.138794 33 H 3.351900 3.896315 7.469964 2.606865 2.077617 34 H 3.478423 2.310734 6.369329 3.366453 2.063602 35 H 4.396068 4.981472 6.980442 2.540933 5.224345 36 H 4.792159 3.946030 5.489969 3.113941 5.218882 37 H 3.806423 4.633752 7.103611 3.859604 5.974482 38 H 5.276015 4.629984 6.438363 0.978157 2.462050 39 H 6.520609 4.506285 4.508743 2.339889 3.893331 40 H 6.955284 2.578506 2.616222 5.859019 5.251838 41 H 8.399982 5.207719 2.603164 4.774816 5.498988 42 H 5.943791 3.474267 6.167614 4.903224 2.136897 43 H 2.457794 6.838942 11.153095 6.242425 6.757204 44 H 8.098456 6.428136 7.214914 4.653273 3.141504 45 H 4.459626 8.715994 12.724779 7.100410 7.999698 46 H 4.926664 7.452119 10.206556 3.994615 5.999572 47 H 6.805867 10.871032 14.588050 8.555671 9.653742 48 H 7.141063 9.908698 12.471237 6.240755 8.094124 6 7 8 9 10 6 N 0.000000 7 N 5.092505 0.000000 8 N 6.960243 2.263519 0.000000 9 N 7.633631 10.642105 12.615609 0.000000 10 C 3.241513 3.009686 4.532246 10.400029 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570173 2.446447 3.625768 10.411313 1.555438 13 C 4.693645 3.474151 4.460148 11.857890 1.542539 14 C 3.050990 5.430213 7.080515 10.145193 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538380 4.359464 4.739078 12.953580 2.585485 17 C 5.533393 3.768999 4.793832 12.268252 2.560016 18 C 1.384441 6.012506 7.770592 6.883894 4.468699 19 C 6.874410 5.290701 5.302375 14.259846 3.879738 20 C 6.870973 4.801308 5.348185 13.630000 3.857803 21 C 6.051681 2.209456 1.326262 12.223748 3.629638 22 C 2.320325 6.532466 7.996593 7.796695 4.857184 23 C 7.427016 5.450261 5.564820 14.544827 4.347098 24 C 2.462242 6.700515 8.589646 5.409710 5.570157 25 C 6.402050 1.327313 1.358541 11.662768 4.163411 26 C 3.756077 7.885355 9.661397 4.843463 6.865986 27 C 2.839147 6.478338 8.550145 4.846445 5.619288 28 C 4.892883 8.727865 10.568887 3.518430 7.961453 29 C 4.227273 7.475771 9.559876 3.520947 6.910817 30 C 5.089623 8.551508 10.529222 2.596307 7.988907 31 C 6.487795 9.674358 11.654756 1.164033 9.306507 32 H 3.334805 5.009853 6.144710 10.967223 2.150547 33 H 2.937437 2.743818 4.173471 9.426974 2.165717 34 H 4.051309 3.318354 3.932518 11.096046 2.198730 35 H 2.827602 5.330973 7.220698 9.365195 2.846584 36 H 4.087762 5.565719 7.049375 11.111076 2.785710 37 H 3.283499 6.432212 8.038004 10.195576 3.518495 38 H 3.791739 1.953777 4.091987 9.705720 1.947463 39 H 5.313813 3.614354 5.023482 11.576228 2.721005 40 H 7.600922 6.122096 5.853175 15.093027 4.741140 41 H 7.618095 5.378658 5.937736 14.050907 4.728057 42 H 6.403146 3.239100 2.152896 12.836417 4.033930 43 H 3.363211 7.399809 8.747855 7.766867 5.879750 44 H 7.109308 2.106054 2.153127 11.815263 5.000959 45 H 4.119030 8.312096 9.931704 5.643786 7.164692 46 H 2.457035 5.730426 7.888724 5.664870 4.831862 47 H 5.859347 9.679977 11.443488 3.498818 8.942887 48 H 4.855040 7.596781 9.742368 3.503370 7.229699 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541656 2.545817 0.000000 14 C 1.539786 3.928068 3.097513 0.000000 15 C 1.512041 2.924853 3.897260 2.497873 0.000000 16 C 3.175934 3.117808 1.398046 3.853125 4.508262 17 C 3.587690 3.661122 1.400493 3.653432 4.948146 18 C 3.693383 4.463460 5.945568 4.303656 2.231895 19 C 4.457551 4.424168 2.458007 4.874760 5.847805 20 C 4.763360 4.828570 2.447246 4.711099 6.200494 21 C 4.941914 2.548095 3.665139 6.171531 5.466206 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091765 5.111420 2.804633 5.212389 6.554954 24 C 4.958616 5.569061 7.078227 5.360966 3.596194 25 C 5.686907 3.496409 4.291725 6.627779 6.184759 26 C 6.194852 6.717954 8.379647 6.637382 4.749030 27 C 5.235701 5.800058 7.084973 5.411796 4.131517 28 C 7.387084 7.837545 9.481626 7.716452 5.997691 29 C 6.600335 7.063842 8.354738 6.686941 5.520033 30 C 7.569652 7.996580 9.478824 7.745895 6.328445 31 C 8.946678 9.316509 10.778630 9.055798 7.742063 32 H 1.093560 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782076 1.089290 2.839061 4.260866 3.141265 35 H 2.173296 4.203743 3.569622 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724920 4.037389 1.093349 2.723346 38 H 3.237057 2.423141 2.761002 3.798051 3.772359 39 H 3.776797 3.894174 2.133263 3.661262 4.979682 40 H 5.166480 5.106211 3.433352 5.650712 6.483485 41 H 5.647086 5.736936 3.432412 5.415953 7.060475 42 H 5.131159 2.887205 3.962618 6.447269 5.649764 43 H 4.968757 5.514320 7.241449 5.806996 3.512379 44 H 6.537306 4.480266 5.094938 7.347585 7.024063 45 H 6.384089 6.907953 8.652037 6.940987 4.881740 46 H 4.579950 5.191959 6.236109 4.654892 3.720346 47 H 8.327716 8.744599 10.467179 8.689967 6.895536 48 H 7.060013 7.484284 8.597891 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671291 6.867351 0.000000 19 C 1.387590 2.790724 8.033407 0.000000 20 C 2.761474 1.394661 8.202420 2.429777 0.000000 21 C 3.805979 4.352056 6.840907 4.573880 5.043308 22 C 6.693533 7.347578 1.374771 8.044531 8.610290 23 C 2.371714 2.392421 8.690969 1.389845 1.388854 24 C 7.943457 7.846103 1.474391 9.299763 9.217412 25 C 4.956732 4.416606 7.272366 5.641814 5.158818 26 C 9.162224 9.209592 2.517896 10.531438 10.576819 27 C 8.138301 7.622348 2.489575 9.448139 8.999690 28 C 10.356831 10.203573 3.790191 11.719907 11.585252 29 C 9.459659 8.791316 3.771811 10.753243 10.159588 30 C 10.498893 10.024463 4.287609 11.829377 11.404241 31 C 11.845393 11.243210 5.719867 13.162129 12.614275 32 H 2.750446 3.860004 4.323019 3.979198 4.826955 33 H 4.150029 4.513185 3.632493 5.486140 5.771246 34 H 2.901657 4.138219 4.797318 4.180596 5.133444 35 H 4.585687 3.871387 4.122720 5.609733 5.026198 36 H 3.396507 3.027142 5.370724 4.181601 3.873810 37 H 4.567160 4.653690 4.315414 5.530946 5.601410 38 H 4.050254 2.937779 4.959912 5.113312 4.262208 39 H 3.355468 1.083154 6.668371 3.873819 2.151029 40 H 2.155724 3.873639 8.677661 1.082972 3.415620 41 H 3.845198 2.168397 8.976603 3.404551 1.083821 42 H 3.727560 4.830876 7.113643 4.420547 5.399417 43 H 7.614375 8.389059 2.218597 8.953267 9.637653 44 H 5.848158 4.977513 7.979129 6.432632 5.630224 45 H 9.289898 9.603787 2.749821 10.659574 10.943624 46 H 7.373698 6.661020 2.676362 8.640318 8.028279 47 H 11.289505 11.234490 4.665269 12.660538 12.614368 48 H 9.794316 8.868636 4.638838 11.035005 10.205881 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118688 8.891068 0.000000 24 C 7.808625 2.546142 9.845983 0.000000 25 C 2.096542 7.723276 5.706261 7.934598 0.000000 26 C 8.868894 3.039610 11.152163 1.406588 9.066559 27 C 7.936429 3.785972 9.804171 1.406209 7.702181 28 C 9.889225 4.425659 12.257745 2.431607 9.869640 29 C 9.059468 4.970883 11.040478 2.431450 8.628031 30 C 9.982933 5.237014 12.215368 2.813406 9.676526 31 C 11.200030 6.645680 13.488117 4.245680 10.739926 32 H 4.987363 4.229478 4.849489 5.704778 6.083202 33 H 3.211531 3.872673 6.152170 4.639148 3.882418 34 H 2.657685 4.647862 5.123999 6.047185 4.151560 35 H 6.444107 4.884759 5.766843 4.929725 6.572524 36 H 6.206070 5.795438 4.357347 6.425140 6.646288 37 H 7.052042 4.632484 5.965938 5.385467 7.644050 38 H 3.708978 5.719578 5.165671 5.633058 3.180315 39 H 4.731568 7.338944 3.378339 7.478485 4.354885 40 H 5.081569 8.537172 2.164755 10.008289 6.384897 41 H 5.827952 9.486181 2.145993 9.897094 5.629582 42 H 1.080824 6.995116 5.199198 8.199050 3.155421 43 H 7.676023 1.079824 9.863072 2.953294 8.538008 44 H 3.141001 8.543568 6.308625 8.499089 1.081058 45 H 9.046952 2.742925 11.397142 2.166785 9.472249 46 H 7.318718 4.048894 8.898931 2.148982 6.977379 47 H 10.750837 5.085910 13.248459 3.414307 10.791171 48 H 9.363701 5.911746 11.191076 3.414182 8.700752 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737442 4.919918 6.828959 6.155802 7.016888 34 H 7.088864 6.485720 8.300274 7.790066 8.618189 35 H 6.265279 4.727599 7.209815 5.916487 7.067706 36 H 7.719059 6.400110 8.782356 7.643940 8.757384 37 H 6.542034 5.591763 7.647038 6.848301 7.788462 38 H 6.968459 5.261092 7.813455 6.331181 7.543002 39 H 8.871355 7.075454 9.757743 8.151948 9.444703 40 H 11.180758 10.266062 12.418312 11.598645 12.618273 41 H 11.281325 9.550882 12.218178 10.634121 11.930872 42 H 9.191280 8.490165 10.293094 9.670345 10.518876 43 H 2.930772 4.329798 4.270004 5.333143 5.316474 44 H 9.628180 8.115848 10.317709 8.917048 9.997301 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332532 3.268788 0.000000 34 H 9.977617 2.631082 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040748 2.504037 4.731508 4.558133 1.775899 37 H 9.103285 2.482567 4.865170 4.903085 1.774250 38 H 8.706548 4.050764 2.605250 3.473451 3.495090 39 H 10.594606 4.317733 4.553255 4.597392 3.562714 40 H 13.977866 4.505874 6.160841 4.659644 6.480033 41 H 13.078820 5.804865 6.626885 6.134030 5.586652 42 H 11.782946 4.949551 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723455 5.438744 5.937393 44 H 10.961279 7.016735 4.777739 5.204025 7.174051 45 H 4.590679 6.867139 5.949212 7.117106 6.727758 46 H 4.607560 5.584858 4.428626 5.976749 3.873342 47 H 2.679847 8.980374 7.719565 9.141890 8.228059 48 H 2.681615 8.062938 6.639364 8.306980 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832111 0.000000 39 H 3.170385 4.718241 2.451165 0.000000 40 H 4.986718 6.178173 6.089539 4.956700 0.000000 41 H 4.538087 6.305109 4.812196 2.502809 4.302947 42 H 6.468264 7.227333 4.536298 5.386981 4.711037 43 H 6.827229 5.587351 6.720141 8.402107 9.377427 44 H 7.336357 8.394762 3.707972 4.753276 7.210402 45 H 8.027526 6.749957 7.501743 9.376923 11.219758 46 H 5.571628 4.981971 4.346242 6.057600 9.511348 47 H 9.767195 8.559507 8.845128 10.815261 13.320751 48 H 7.890362 7.263289 6.407483 8.122894 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272915 0.000000 43 H 10.532543 7.670426 0.000000 44 H 5.916979 4.170808 9.359741 0.000000 45 H 11.718424 9.246640 2.269485 10.116178 0.000000 46 H 8.533410 7.937040 4.799438 7.367511 4.300682 47 H 13.268781 11.107416 4.719932 11.245471 2.456074 48 H 10.577484 10.065108 6.354234 8.869351 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693681 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3058501375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3147 330. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3394 2509. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000231 -0.000001003 -0.000000754 2 9 0.000000447 -0.000001010 -0.000000681 3 9 -0.000000017 -0.000000022 -0.000000117 4 8 0.000000193 0.000000834 0.000000129 5 7 -0.000000375 -0.000000332 0.000000781 6 7 0.000000282 0.000000067 -0.000000607 7 7 0.000000020 -0.000000055 0.000001131 8 7 -0.000000460 -0.000000791 0.000002129 9 7 -0.000000121 0.000001536 0.000000041 10 6 -0.000000016 -0.000000025 -0.000000196 11 6 0.000000153 -0.000000219 -0.000000607 12 6 -0.000000104 -0.000000715 0.000000491 13 6 -0.000000131 -0.000000094 0.000000470 14 6 0.000000099 0.000000334 -0.000001061 15 6 0.000000116 -0.000000381 -0.000000418 16 6 0.000000228 -0.000000615 0.000000227 17 6 -0.000000134 0.000000492 -0.000000120 18 6 0.000000121 -0.000000154 -0.000000616 19 6 0.000000207 -0.000000567 -0.000000179 20 6 -0.000000053 0.000000537 -0.000000018 21 6 -0.000000289 -0.000000707 0.000001678 22 6 0.000000213 -0.000000939 -0.000000754 23 6 -0.000000108 -0.000000033 -0.000000073 24 6 0.000000018 0.000000132 -0.000000450 25 6 -0.000000224 -0.000000380 0.000002013 26 6 0.000000062 -0.000000142 -0.000000465 27 6 0.000000002 0.000000709 -0.000000150 28 6 0.000000148 0.000000267 -0.000000417 29 6 -0.000000120 0.000001116 -0.000000115 30 6 -0.000000098 0.000000832 -0.000000150 31 6 -0.000000220 0.000001173 0.000000015 32 1 0.000000034 -0.000000608 -0.000000735 33 1 -0.000000042 -0.000000584 0.000000492 34 1 -0.000000036 -0.000001111 0.000000404 35 1 0.000000098 0.000000751 -0.000000899 36 1 0.000000148 0.000000451 -0.000001103 37 1 0.000000271 0.000000258 -0.000001500 38 1 -0.000000092 0.000000571 0.000000615 39 1 -0.000000231 0.000000834 0.000000202 40 1 0.000000174 -0.000000978 -0.000000308 41 1 -0.000000132 0.000000939 0.000000134 42 1 -0.000000088 -0.000001349 0.000001225 43 1 0.000000280 -0.000001200 -0.000000739 44 1 -0.000000466 0.000000247 0.000002224 45 1 0.000000209 -0.000000591 -0.000000694 46 1 -0.000000076 0.000000927 -0.000000145 47 1 0.000000075 0.000000042 -0.000000446 48 1 -0.000000191 0.000001552 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000977 RMS 0.000000140 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 4.14D-11 DEPred=-2.41D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.27207479D-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= 1.45795138D-03 Quartic linear search produced a step of -0.83888. Iteration 1 RMS(Cart)= 0.00005248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 -0.00000 0.00000 -0.00000 2.57571 R4 2.54632 0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 -0.00000 0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 -0.00000 0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 -0.00000 0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 -0.00000 0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 -0.00000 0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 -0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 0.00000 2.19970 R16 2.97175 -0.00000 -0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 -0.00000 0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 -0.00000 0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 -0.00000 -0.00000 0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 -0.00000 0.00000 2.64655 R26 2.06071 -0.00000 -0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 -0.00000 0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 -0.00000 0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 -0.00000 0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 -0.00000 0.00000 2.62643 R35 2.04652 -0.00000 -0.00000 0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 -0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04246 -0.00000 -0.00000 0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 -0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 -0.00000 0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 -0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 -0.00000 0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 -0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000346 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-9.629847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798284 2.573615 2 9 0 -3.572340 -1.095903 1.759671 3 9 0 -7.055153 -1.116421 -1.391851 4 8 0 -0.881661 0.251759 -1.296557 5 7 0 -2.100869 2.061817 0.695093 6 7 0 1.546231 -1.029836 0.246303 7 7 0 -1.783327 2.763932 -0.428297 8 7 0 -3.431129 3.812780 0.715464 9 7 0 8.647339 1.037872 -1.643454 10 6 0 -1.568006 -0.225722 -0.156623 11 6 0 -0.895567 -1.586821 0.253557 12 6 0 -1.421195 0.808187 0.996142 13 6 0 -3.056805 -0.467992 -0.479437 14 6 0 -0.814543 -2.554466 -0.941448 15 6 0 0.474558 -1.415527 0.869740 16 6 0 -3.985495 -0.887743 0.477577 17 6 0 -3.549143 -0.280422 -1.777050 18 6 0 2.658456 -1.001090 1.070199 19 6 0 -5.327564 -1.112586 0.206094 20 6 0 -4.888637 -0.493097 -2.102021 21 6 0 -3.084934 2.704291 1.356069 22 6 0 2.416299 -1.385593 2.367701 23 6 0 -5.756773 -0.905737 -1.099533 24 6 0 3.951664 -0.572754 0.506308 25 6 0 -2.611858 3.799153 -0.368161 26 6 0 5.139266 -0.614082 1.258891 27 6 0 4.010795 -0.107221 -0.819289 28 6 0 6.345915 -0.201233 0.711842 29 6 0 5.213332 0.307499 -1.376587 30 6 0 6.392704 0.264628 -0.614122 31 6 0 7.636224 0.691120 -1.182606 32 1 0 -1.540981 -2.026092 1.019296 33 1 0 -0.359512 1.019341 1.139406 34 1 0 -1.841216 0.425665 1.925556 35 1 0 -0.158877 -2.148450 -1.712423 36 1 0 -1.805012 -2.721191 -1.371797 37 1 0 -0.415310 -3.518363 -0.614452 38 1 0 -1.052804 1.212430 -1.364471 39 1 0 -2.850128 0.033501 -2.542591 40 1 0 -6.007884 -1.435810 0.984245 41 1 0 -5.258261 -0.344651 -3.109994 42 1 0 -3.504676 2.338156 2.282320 43 1 0 3.104591 -1.445366 3.197581 44 1 0 -2.617169 4.566067 -1.130067 45 1 0 5.127274 -0.977240 2.280931 46 1 0 3.098115 -0.075052 -1.402061 47 1 0 7.255190 -0.238742 1.301695 48 1 0 5.246811 0.666106 -2.399627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457593 0.000000 3 F 8.784501 4.697073 0.000000 4 O 4.674953 4.289112 6.324003 0.000000 5 N 5.155343 3.642766 6.245115 2.954564 0.000000 6 N 2.575861 5.338016 8.756418 3.149216 4.802194 7 N 6.021761 4.783942 6.616474 2.806759 1.362279 8 N 7.242184 5.020505 6.470808 4.819636 2.199063 9 N 9.388162 12.862924 15.851579 9.567661 11.047228 10 C 3.913731 2.906329 5.694552 1.413687 2.498438 11 C 2.854355 3.110385 6.392898 2.404876 3.867850 12 C 3.743276 2.972534 6.414679 2.420161 1.457454 13 C 5.060678 2.381943 4.152078 2.432484 2.948434 14 C 3.922594 4.126608 6.419973 2.829401 5.063889 15 C 1.768500 4.155902 7.867707 3.051560 4.330732 16 C 5.261374 1.363008 3.601369 3.752306 3.506997 17 C 6.304468 3.629593 3.624828 2.762165 3.700686 18 C 2.554216 6.269544 10.021437 4.438873 5.672149 19 C 6.561756 2.344075 2.353298 4.887274 4.552747 20 C 7.443159 4.124157 2.363614 4.154448 4.703517 21 C 6.040730 3.852523 6.157235 4.231519 1.348350 22 C 1.725421 6.026394 10.193875 5.194636 5.923433 23 C 7.528241 3.603187 1.347453 5.014513 5.039116 24 C 4.000362 7.645603 11.182513 5.224095 6.603768 25 C 7.163244 5.423261 6.704751 4.054566 2.099989 26 C 4.729097 8.739280 12.489301 6.597845 7.739371 27 C 4.998040 8.070469 11.126613 4.928770 6.659618 28 C 6.106560 10.013500 13.596019 7.515100 8.744704 29 C 6.318787 9.433646 12.350851 6.095773 7.801732 30 C 6.798240 10.333830 13.540939 7.306317 8.779790 31 C 8.226542 11.725287 14.803633 8.529970 10.010771 32 H 2.780861 2.353683 6.086643 3.314587 4.138790 33 H 3.351883 3.896313 7.469964 2.606863 2.077617 34 H 3.478407 2.310731 6.369330 3.366453 2.063602 35 H 4.396074 4.981467 6.980435 2.540938 5.224348 36 H 4.792165 3.946023 5.489961 3.113947 5.218881 37 H 3.806434 4.633747 7.103604 3.859608 5.974481 38 H 5.276005 4.629981 6.438362 0.978157 2.462052 39 H 6.520605 4.506284 4.508743 2.339893 3.893334 40 H 6.955284 2.578506 2.616222 5.859020 5.251834 41 H 8.399980 5.207719 2.603164 4.774818 5.498990 42 H 5.943772 3.474263 6.167619 4.903226 2.136897 43 H 2.457794 6.838942 11.153094 6.242413 6.757188 44 H 8.098440 6.428129 7.214909 4.653274 3.141504 45 H 4.459626 8.716024 12.724788 7.100433 7.999800 46 H 4.926661 7.452091 10.206538 3.994565 5.999475 47 H 6.805867 10.871057 14.588058 8.555691 9.653827 48 H 7.141061 9.908677 12.471221 6.240722 8.094054 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960255 2.263519 0.000000 9 N 7.633632 10.642119 12.615625 0.000000 10 C 3.241516 3.009685 4.532246 10.400030 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570183 2.446447 3.625767 10.411321 1.555438 13 C 4.693645 3.474146 4.460147 11.857890 1.542538 14 C 3.050984 5.430215 7.080516 10.145192 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577038 16 C 5.538381 4.359458 4.739074 12.953581 2.585484 17 C 5.533391 3.768997 4.793836 12.268249 2.560016 18 C 1.384441 6.012514 7.770600 6.883894 4.468699 19 C 6.874410 5.290695 5.302372 14.259846 3.879737 20 C 6.870970 4.801306 5.348189 13.629996 3.857804 21 C 6.051692 2.209456 1.326262 12.223761 3.629639 22 C 2.320325 6.532459 7.996585 7.796692 4.857180 23 C 7.427014 5.450257 5.564821 14.544824 4.347099 24 C 2.462241 6.700529 8.589661 5.409710 5.570159 25 C 6.402062 1.327313 1.358541 11.662785 4.163410 26 C 3.756073 7.885422 9.661474 4.843463 6.866004 27 C 2.839151 6.478291 8.550094 4.846445 5.619270 28 C 4.892881 8.727927 10.568960 3.518430 7.961469 29 C 4.227277 7.475732 9.559831 3.520947 6.910802 30 C 5.089623 8.551523 10.529239 2.596307 7.988908 31 C 6.487795 9.674372 11.654773 1.164033 9.306508 32 H 3.334805 5.009849 6.144705 10.967223 2.150546 33 H 2.937450 2.743818 4.173471 9.426983 2.165717 34 H 4.051317 3.318354 3.932518 11.096054 2.198731 35 H 2.827596 5.330977 7.220701 9.365193 2.846585 36 H 4.087757 5.565720 7.049375 11.111075 2.785711 37 H 3.283491 6.432213 8.038003 10.195574 3.518495 38 H 3.791745 1.953778 4.091990 9.705723 1.947463 39 H 5.313811 3.614355 5.023488 11.576223 2.721006 40 H 7.600922 6.122090 5.853170 15.093027 4.741139 41 H 7.618092 5.378657 5.937741 14.050901 4.728057 42 H 6.403155 3.239100 2.152896 12.836429 4.033931 43 H 3.363211 7.399792 8.747836 7.766862 5.879743 44 H 7.109320 2.106054 2.153128 11.815281 5.000958 45 H 4.119022 8.312201 9.931829 5.643787 7.164721 46 H 2.457043 5.730317 7.888611 5.664870 4.831822 47 H 5.859343 9.680069 11.443597 3.498818 8.942911 48 H 4.855045 7.596702 9.742279 3.503369 7.229673 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539785 3.928068 3.097510 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175933 3.117806 1.398046 3.853120 4.508261 17 C 3.587689 3.661124 1.400493 3.653429 4.948145 18 C 3.693382 4.463466 5.945568 4.303653 2.231895 19 C 4.457549 4.424167 2.458007 4.874754 5.847804 20 C 4.763358 4.828571 2.447246 4.711095 6.200492 21 C 4.941913 2.548094 3.665140 6.171531 5.466205 22 C 3.934279 4.628197 6.237231 4.770228 2.452578 23 C 5.091763 5.111420 2.804633 5.212383 6.554953 24 C 4.958615 5.569071 7.078227 5.360962 3.596194 25 C 5.686906 3.496409 4.291722 6.627780 6.184759 26 C 6.194847 6.718001 8.379660 6.637351 4.749027 27 C 5.235705 5.800024 7.084957 5.411822 4.131520 28 C 7.387080 7.837587 9.481638 7.716427 5.997689 29 C 6.600338 7.063815 8.354725 6.686963 5.520034 30 C 7.569651 7.996588 9.478823 7.745892 6.328445 31 C 8.946677 9.316517 10.778629 9.055796 7.742063 32 H 1.093561 2.836904 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160421 2.587851 34 H 2.782073 1.089290 2.839062 4.260863 3.141264 35 H 2.173296 4.203745 3.569619 1.090481 2.757895 36 H 2.180747 4.267429 2.727672 1.092715 3.453359 37 H 2.171391 4.724919 4.037387 1.093349 2.723346 38 H 3.237058 2.423142 2.761000 3.798055 3.772358 39 H 3.776797 3.894177 2.133264 3.661262 4.979681 40 H 5.166477 5.106209 3.433352 5.650705 6.483485 41 H 5.647084 5.736938 3.432412 5.415949 7.060472 42 H 5.131157 2.887205 3.962620 6.447267 5.649763 43 H 4.968758 5.514307 7.241445 5.807002 3.512379 44 H 6.537306 4.480266 5.094933 7.347587 7.024064 45 H 6.384078 6.908030 8.652058 6.940934 4.881733 46 H 4.579958 5.191884 6.236079 4.654949 3.720350 47 H 8.327710 8.744661 10.467198 8.689929 6.895533 48 H 7.060020 7.484233 8.597869 7.017007 6.147874 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671292 6.867349 0.000000 19 C 1.387590 2.790723 8.033407 0.000000 20 C 2.761474 1.394661 8.202417 2.429777 0.000000 21 C 3.805977 4.352061 6.840914 4.573880 5.043313 22 C 6.693533 7.347575 1.374770 8.044531 8.610287 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943458 7.846100 1.474391 9.299764 9.217409 25 C 4.956726 4.416605 7.272374 5.641808 5.158817 26 C 9.162238 9.209600 2.517895 10.531449 10.576824 27 C 8.138287 7.622334 2.489575 9.448127 8.999677 28 C 10.356844 10.203580 3.790191 11.719917 11.585256 29 C 9.459648 8.791302 3.771810 10.753232 10.159576 30 C 10.498893 10.024460 4.287608 11.829376 11.404237 31 C 11.845394 11.243207 5.719866 13.162128 12.614271 32 H 2.750444 3.860004 4.323019 3.979196 4.826955 33 H 4.150028 4.513186 3.632501 5.486139 5.771246 34 H 2.901657 4.138221 4.797324 4.180596 5.133447 35 H 4.585682 3.871383 4.122716 5.609727 5.026192 36 H 3.396501 3.027140 5.370720 4.181593 3.873806 37 H 4.567156 4.653687 4.315409 5.530940 5.601406 38 H 4.050252 2.937778 4.959913 5.113311 4.262208 39 H 3.355468 1.083154 6.668367 3.873819 2.151029 40 H 2.155724 3.873639 8.677662 1.082972 3.415620 41 H 3.845198 2.168397 8.976599 3.404551 1.083821 42 H 3.727560 4.830882 7.113649 4.420549 5.399424 43 H 7.614373 8.389054 2.218597 8.953266 9.637649 44 H 5.848151 4.977512 7.979137 6.432625 5.630222 45 H 9.289922 9.603800 2.749818 10.659591 10.943634 46 H 7.373671 6.660993 2.676362 8.640295 8.028257 47 H 11.289525 11.234502 4.665268 12.660554 12.614377 48 H 9.794296 8.868615 4.638838 11.034987 10.205862 21 22 23 24 25 21 C 0.000000 22 C 6.929222 0.000000 23 C 5.118691 8.891067 0.000000 24 C 7.808638 2.546141 9.845981 0.000000 25 C 2.096543 7.723269 5.706258 7.934613 0.000000 26 C 8.868964 3.039612 11.152170 1.406588 9.066634 27 C 7.936382 3.785968 9.804160 1.406209 7.702130 28 C 9.889289 4.425659 12.257751 2.431607 9.869711 29 C 9.059429 4.970879 11.040467 2.431449 8.627987 30 C 9.982947 5.237011 12.215366 2.813405 9.676543 31 C 11.200043 6.645677 13.488114 4.245679 10.739943 32 H 4.987357 4.229480 4.849488 5.704778 6.083197 33 H 3.211531 3.872666 6.152170 4.639161 3.882418 34 H 2.657685 4.647857 5.124001 6.047194 4.151560 35 H 6.444109 4.884761 5.766837 4.929719 6.572528 36 H 6.206070 5.795440 4.357340 6.425136 6.646289 37 H 7.052040 4.632489 5.965932 5.385460 7.644051 38 H 3.708981 5.719571 5.165670 5.633062 3.180317 39 H 4.731575 7.338940 3.378339 7.478482 4.354888 40 H 5.081567 8.537173 2.164755 10.008290 6.384890 41 H 5.827959 9.486178 2.145993 9.897090 5.629583 42 H 1.080824 6.995108 5.199203 8.199062 3.155422 43 H 7.676005 1.079824 9.863070 2.953292 8.537990 44 H 3.141001 8.543561 6.308620 8.499104 1.081058 45 H 9.047066 2.742930 11.397154 2.166784 9.472369 46 H 7.318615 4.048888 8.898910 2.148983 6.977263 47 H 10.750934 5.085912 13.248470 3.414307 10.791277 48 H 9.363623 5.911741 11.191059 3.414182 8.700662 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459700 2.460731 1.432275 32 H 6.832048 6.155053 8.101097 7.537019 8.417767 33 H 5.737500 4.919879 6.829009 6.155772 7.016899 34 H 7.088910 6.485690 8.300314 7.790042 8.618197 35 H 6.265247 4.727628 7.209788 5.916511 7.067703 36 H 7.719030 6.400134 8.782332 7.643961 8.757381 37 H 6.541986 5.591803 7.646998 6.848334 7.788458 38 H 6.968493 5.261058 7.813486 6.331153 7.543005 39 H 8.871361 7.075438 9.757748 8.151934 9.444699 40 H 11.180770 10.266051 12.418323 11.598635 12.618274 41 H 11.281326 9.550869 12.218179 10.634108 11.930867 42 H 9.191347 8.490121 10.293155 9.670307 10.518889 43 H 2.930777 4.329790 4.270006 5.333136 5.316469 44 H 9.628258 8.115794 10.317784 8.917002 9.997319 45 H 1.084709 3.408052 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332542 3.268786 0.000000 34 H 9.977625 2.631076 1.779306 0.000000 35 H 8.313090 3.063898 4.267093 4.763530 0.000000 36 H 10.040746 2.504037 4.731510 4.558130 1.775899 37 H 9.103282 2.482568 4.865171 4.903081 1.774249 38 H 8.706551 4.050764 2.605251 3.473452 3.495095 39 H 10.594602 4.317734 4.553257 4.597394 3.562712 40 H 13.977866 4.505872 6.160840 4.659644 6.480027 41 H 13.078814 5.804864 6.626886 6.134032 5.586646 42 H 11.782958 4.949544 3.596885 2.559688 6.876189 43 H 6.654795 5.163672 4.723439 5.438732 5.937397 44 H 10.961298 7.016731 4.777739 5.204025 7.174056 45 H 4.590680 6.867127 5.949305 7.117182 6.727704 46 H 4.607560 5.584867 4.428536 5.976683 3.873409 47 H 2.679847 8.980368 7.719637 9.141950 8.228019 48 H 2.681615 8.062946 6.639306 8.306934 6.133143 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832115 0.000000 39 H 3.170386 4.718241 2.451166 0.000000 40 H 4.986709 6.178166 6.089537 4.956700 0.000000 41 H 4.538083 6.305105 4.812195 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386988 4.711037 43 H 6.827235 5.587362 6.720128 8.402101 9.377427 44 H 7.336359 8.394764 3.707974 4.753278 7.210395 45 H 8.027476 6.749873 7.501797 9.376934 11.219778 46 H 5.571680 4.982056 4.346165 6.057572 9.511326 47 H 9.767158 8.559446 8.845174 10.815272 13.320769 48 H 7.890401 7.263350 6.407431 8.122872 11.938878 41 42 43 44 45 41 H 0.000000 42 H 6.272923 0.000000 43 H 10.532538 7.670407 0.000000 44 H 5.916978 4.170809 9.359723 0.000000 45 H 11.718429 9.246751 2.269501 10.116302 0.000000 46 H 8.533390 7.936944 4.799428 7.367391 4.300681 47 H 13.268786 11.107509 4.719936 11.245583 2.456076 48 H 10.577467 10.065034 6.354224 8.869254 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482207 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3062545193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3070 1942. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000236 -0.000001019 -0.000000820 2 9 0.000000349 -0.000001048 -0.000000430 3 9 -0.000000012 -0.000000017 -0.000000113 4 8 0.000000087 0.000000639 0.000000092 5 7 -0.000000314 -0.000000274 0.000001029 6 7 0.000000064 0.000000051 -0.000000455 7 7 -0.000000037 -0.000000010 0.000001010 8 7 -0.000000389 -0.000000718 0.000002054 9 7 -0.000000223 0.000001501 0.000000086 10 6 -0.000000040 -0.000000116 0.000000058 11 6 0.000000184 -0.000000228 -0.000000673 12 6 -0.000000034 -0.000000670 0.000000378 13 6 0.000000022 -0.000000077 0.000000133 14 6 0.000000141 0.000000331 -0.000001088 15 6 0.000000228 -0.000000308 -0.000000536 16 6 0.000000079 -0.000000627 0.000000132 17 6 -0.000000181 0.000000522 -0.000000090 18 6 0.000000059 -0.000000111 -0.000000549 19 6 0.000000061 -0.000000561 -0.000000270 20 6 -0.000000179 0.000000490 0.000000084 21 6 -0.000000303 -0.000000809 0.000001477 22 6 0.000000293 -0.000001037 -0.000000713 23 6 0.000000132 0.000000018 -0.000000071 24 6 0.000000109 0.000000095 -0.000000395 25 6 -0.000000281 -0.000000354 0.000002133 26 6 0.000000162 -0.000000008 -0.000000465 27 6 -0.000000016 0.000000636 -0.000000320 28 6 -0.000000005 0.000000241 -0.000000427 29 6 -0.000000005 0.000001088 -0.000000038 30 6 -0.000000072 0.000000858 -0.000000182 31 6 -0.000000170 0.000001192 -0.000000022 32 1 0.000000140 -0.000000627 -0.000000739 33 1 -0.000000035 -0.000000553 0.000000513 34 1 -0.000000055 -0.000001074 0.000000414 35 1 0.000000083 0.000000760 -0.000000900 36 1 0.000000148 0.000000449 -0.000001108 37 1 0.000000262 0.000000256 -0.000001516 38 1 -0.000000115 0.000000626 0.000000642 39 1 -0.000000165 0.000000854 0.000000213 40 1 0.000000203 -0.000000982 -0.000000291 41 1 -0.000000117 0.000000935 0.000000164 42 1 -0.000000110 -0.000001304 0.000001276 43 1 0.000000314 -0.000001219 -0.000000775 44 1 -0.000000471 0.000000244 0.000002244 45 1 0.000000188 -0.000000554 -0.000000646 46 1 -0.000000077 0.000000921 -0.000000151 47 1 0.000000072 0.000000058 -0.000000423 48 1 -0.000000212 0.000001541 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002244 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000583 RMS 0.000000088 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= -7.73D-12 DEPred=-9.63D-12 R= 8.03D-01 Trust test= 8.03D-01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-9.29506354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36860 0.63140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 -0.00000 0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 -0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 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0.00000 0.00000 3.14111 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 -0.00000 -0.00000 -0.00000 -3.13687 D102 0.01123 -0.00000 -0.00001 -0.00000 -0.00001 0.01122 D103 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 -0.00001 0.00000 -0.00001 -3.13128 D105 3.13759 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 -0.00000 0.00000 -0.00311 D108 3.14051 0.00000 0.00000 0.00000 0.00000 3.14051 D109 -0.00197 0.00000 0.00000 0.00000 0.00000 -0.00197 D110 -3.14046 -0.00000 -0.00000 0.00000 0.00000 -3.14046 D111 3.13322 0.00000 0.00001 -0.00000 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 -0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 -0.00000 0.00000 0.00000 0.00057 D114 -3.14001 -0.00000 -0.00000 0.00000 -0.00000 -3.14001 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 -0.00000 -0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 -0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 -0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 -0.00000 0.00000 -0.00263 D121 0.00134 -0.00000 -0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 -0.00000 -0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.070544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798308 2.573597 2 9 0 -3.572318 -1.095907 1.759669 3 9 0 -7.055160 -1.116418 -1.391823 4 8 0 -0.881662 0.251773 -1.296566 5 7 0 -2.100871 2.061816 0.695096 6 7 0 1.546232 -1.029829 0.246297 7 7 0 -1.783334 2.763936 -0.428292 8 7 0 -3.431139 3.812772 0.715475 9 7 0 8.647350 1.037862 -1.643441 10 6 0 -1.568005 -0.225715 -0.156632 11 6 0 -0.895566 -1.586816 0.253540 12 6 0 -1.421193 0.808187 0.996137 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814542 -2.554455 -0.941470 15 6 0 0.474558 -1.415527 0.869727 16 6 0 -3.985486 -0.887742 0.477581 17 6 0 -3.549154 -0.280411 -1.777048 18 6 0 2.658457 -1.001095 1.070194 19 6 0 -5.327557 -1.112586 0.206108 20 6 0 -4.888650 -0.493086 -2.102008 21 6 0 -3.084938 2.704284 1.356075 22 6 0 2.416298 -1.385620 2.367689 23 6 0 -5.756777 -0.905732 -1.099514 24 6 0 3.951666 -0.572756 0.506309 25 6 0 -2.611869 3.799152 -0.368152 26 6 0 5.139256 -0.614027 1.258915 27 6 0 4.010812 -0.107277 -0.819307 28 6 0 6.345907 -0.201181 0.711869 29 6 0 5.213351 0.307441 -1.376601 30 6 0 6.392710 0.264623 -0.614114 31 6 0 7.636233 0.691112 -1.182595 32 1 0 -1.540982 -2.026091 1.019276 33 1 0 -0.359510 1.019343 1.139399 34 1 0 -1.841211 0.425659 1.925551 35 1 0 -0.158874 -2.148436 -1.712441 36 1 0 -1.805011 -2.721175 -1.371821 37 1 0 -0.415312 -3.518355 -0.614478 38 1 0 -1.052802 1.212445 -1.364473 39 1 0 -2.850146 0.033516 -2.542594 40 1 0 -6.007869 -1.435815 0.984263 41 1 0 -5.258283 -0.344637 -3.109977 42 1 0 -3.504676 2.338144 2.282327 43 1 0 3.104591 -1.445414 3.197567 44 1 0 -2.617186 4.566069 -1.130056 45 1 0 5.127252 -0.977134 2.280973 46 1 0 3.098142 -0.075149 -1.402096 47 1 0 7.255172 -0.238646 1.301741 48 1 0 5.246842 0.666004 -2.399656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457570 0.000000 3 F 8.784486 4.697074 0.000000 4 O 4.674962 4.289108 6.324009 0.000000 5 N 5.155354 3.642759 6.245109 2.954563 0.000000 6 N 2.575860 5.337998 8.756419 3.149222 4.802192 7 N 6.021773 4.783935 6.616471 2.806755 1.362279 8 N 7.242195 5.020499 6.470792 4.819633 2.199063 9 N 9.388163 12.862909 15.851595 9.567671 11.047239 10 C 3.913736 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110372 6.392894 2.404877 3.867848 12 C 3.743285 2.972524 6.414674 2.420161 1.457454 13 C 5.060675 2.381942 4.152078 2.432487 2.948430 14 C 3.922590 4.126602 6.419975 2.829402 5.063887 15 C 1.768499 4.155883 7.867702 3.051565 4.330733 16 C 5.261361 1.363008 3.601369 3.752307 3.506990 17 C 6.304469 3.629592 3.624829 2.762172 3.700682 18 C 2.554217 6.269523 10.021436 4.438882 5.672153 19 C 6.561738 2.344076 2.353298 4.887277 4.552740 20 C 7.443154 4.124157 2.363614 4.154456 4.703513 21 C 6.040739 3.852516 6.157221 4.231518 1.348350 22 C 1.725421 6.026371 10.193867 5.194648 5.923445 23 C 7.528229 3.603187 1.347453 5.014518 5.039109 24 C 4.000363 7.645583 11.182517 5.224104 6.603772 25 C 7.163255 5.423254 6.704742 4.054561 2.099988 26 C 4.729097 8.739249 12.489299 6.597844 7.739345 27 C 4.998042 8.070463 11.126629 4.928793 6.659658 28 C 6.106560 10.013472 13.596021 7.515101 8.744684 29 C 6.318789 9.433640 12.350869 6.095793 7.801769 30 C 6.798241 10.333813 13.540950 7.306327 8.779798 31 C 8.226542 11.725271 14.803647 8.529980 10.010781 32 H 2.780859 2.353667 6.086630 3.314588 4.138787 33 H 3.351899 3.896300 7.469959 2.606863 2.077618 34 H 3.478412 2.310717 6.369320 3.366454 2.063602 35 H 4.396070 4.981462 6.980445 2.540940 5.224348 36 H 4.792160 3.946023 5.489965 3.113945 5.218877 37 H 3.806425 4.633736 7.103601 3.859610 5.974479 38 H 5.276014 4.629979 6.438373 0.978157 2.462052 39 H 6.520613 4.506283 4.508743 2.339903 3.893334 40 H 6.955261 2.578508 2.616222 5.859022 5.251827 41 H 8.399978 5.207719 2.603164 4.774827 5.498987 42 H 5.943778 3.474256 6.167602 4.903226 2.136897 43 H 2.457794 6.838920 11.153084 6.242427 6.757208 44 H 8.098452 6.428122 7.214900 4.653269 3.141503 45 H 4.459626 8.715984 12.724778 7.100426 7.999749 46 H 4.926663 7.452096 10.206561 3.994603 5.999547 47 H 6.805867 10.871023 14.588056 8.555687 9.653791 48 H 7.141062 9.908678 12.471247 6.240750 8.094113 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960254 2.263520 0.000000 9 N 7.633631 10.642137 12.615645 0.000000 10 C 3.241516 3.009681 4.532242 10.400034 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570179 2.446446 3.625767 10.411325 1.555437 13 C 4.693646 3.474142 4.460138 11.857897 1.542538 14 C 3.050988 5.430211 7.080511 10.145191 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538374 4.359453 4.739064 12.953580 2.585482 17 C 5.533400 3.768994 4.793824 12.268269 2.560018 18 C 1.384441 6.012522 7.770606 6.883894 4.468702 19 C 6.874404 5.290691 5.302359 14.259848 3.879735 20 C 6.870978 4.801303 5.348174 13.630018 3.857805 21 C 6.051689 2.209457 1.326262 12.223774 3.629636 22 C 2.320325 6.532475 7.996600 7.796693 4.857186 23 C 7.427015 5.450253 5.564806 14.544838 4.347098 24 C 2.462242 6.700538 8.589669 5.409710 5.570161 25 C 6.402063 1.327313 1.358541 11.662809 4.163405 26 C 3.756076 7.885401 9.661446 4.843463 6.865997 27 C 2.839149 6.478340 8.550145 4.846445 5.619285 28 C 4.892882 8.727912 10.568939 3.518430 7.961464 29 C 4.227275 7.475779 9.559882 3.520947 6.910816 30 C 5.089623 8.551538 10.529254 2.596307 7.988912 31 C 6.487795 9.674389 11.654791 1.164033 9.306513 32 H 3.334805 5.009846 6.144698 10.967223 2.150546 33 H 2.937446 2.743818 4.173472 9.426986 2.165717 34 H 4.051310 3.318353 3.932517 11.096054 2.198730 35 H 2.827600 5.330977 7.220700 9.365193 2.846586 36 H 4.087760 5.565713 7.049366 11.111075 2.785709 37 H 3.283497 6.432210 8.037998 10.195574 3.518494 38 H 3.791747 1.953775 4.091989 9.705733 1.947464 39 H 5.313826 3.614354 5.023479 11.576251 2.721010 40 H 7.600912 6.122086 5.853158 15.093024 4.741137 41 H 7.618103 5.378656 5.937727 14.050932 4.728059 42 H 6.403150 3.239101 2.152896 12.836437 4.033929 43 H 3.363211 7.399817 8.747861 7.766865 5.879751 44 H 7.109322 2.106054 2.153127 11.815311 5.000952 45 H 4.119027 8.312155 9.931769 5.643786 7.164706 46 H 2.457038 5.730401 7.888697 5.664870 4.831851 47 H 5.859345 9.680036 11.443555 3.498818 8.942901 48 H 4.855042 7.596773 9.742358 3.503369 7.229693 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897257 2.497874 0.000000 16 C 3.175925 3.117799 1.398045 3.853119 4.508251 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693382 4.463466 5.945569 4.303654 2.231895 19 C 4.457542 4.424160 2.458007 4.874753 5.847794 20 C 4.763358 4.828569 2.447246 4.711098 6.200493 21 C 4.941910 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628205 6.237231 4.770224 2.452578 23 C 5.091759 5.111415 2.804633 5.212385 6.554948 24 C 4.958616 5.569071 7.078230 5.360964 3.596194 25 C 5.686902 3.496407 4.291714 6.627775 6.184760 26 C 6.194850 6.717978 8.379655 6.637369 4.749028 27 C 5.235703 5.800051 7.084972 5.411806 4.131518 28 C 7.387082 7.837568 9.481635 7.716441 5.997691 29 C 6.600337 7.063839 8.354740 6.686949 5.520034 30 C 7.569652 7.996591 9.478829 7.745893 6.328445 31 C 8.946678 9.316520 10.778636 9.055796 7.742063 32 H 1.093561 2.836903 2.640372 2.156713 2.111292 33 H 2.804313 1.091917 3.479682 4.160421 2.587853 34 H 2.782072 1.089290 2.839058 4.260861 3.141260 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723347 38 H 3.237059 2.423141 2.761006 3.798057 3.772362 39 H 3.776801 3.894180 2.133264 3.661267 4.979690 40 H 5.166469 5.106201 3.433351 5.650704 6.483471 41 H 5.647084 5.736937 3.432412 5.415954 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514321 7.241447 5.806996 3.512379 44 H 6.537301 4.480264 5.094925 7.347581 7.024066 45 H 6.384084 6.907989 8.652046 6.940965 4.881737 46 H 4.579954 5.191936 6.236104 4.654915 3.720348 47 H 8.327714 8.744631 10.467190 8.689951 6.895535 48 H 7.060016 7.484272 8.597891 7.016982 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671283 6.867358 0.000000 19 C 1.387590 2.790724 8.033398 0.000000 20 C 2.761474 1.394661 8.202424 2.429778 0.000000 21 C 3.805967 4.352053 6.840917 4.573867 5.043302 22 C 6.693521 7.347582 1.374771 8.044518 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943451 7.846113 1.474391 9.299758 9.217421 25 C 4.956718 4.416597 7.272382 5.641800 5.158808 26 C 9.162222 9.209606 2.517896 10.531435 10.576830 27 C 8.138293 7.622358 2.489575 9.448135 8.999700 28 C 10.356830 10.203589 3.790191 11.719906 11.585266 29 C 9.459654 8.791327 3.771811 10.753241 10.159601 30 C 10.498890 10.024478 4.287608 11.829376 11.404256 31 C 11.845392 11.243226 5.719867 13.162130 12.614291 32 H 2.750431 3.859998 4.323019 3.979181 4.826946 33 H 4.150022 4.513187 3.632503 5.486132 5.771246 34 H 2.901647 4.138218 4.797319 4.180585 5.133441 35 H 4.585685 3.871394 4.122718 5.609732 5.026204 36 H 3.396503 3.027140 5.370722 4.181596 3.873808 37 H 4.567150 4.653689 4.315411 5.530934 5.601406 38 H 4.050256 2.937790 4.959919 5.113317 4.262220 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168397 8.976611 3.404551 1.083821 42 H 3.727550 4.830873 7.113648 4.420534 5.399411 43 H 7.614362 8.389062 2.218597 8.953252 9.637652 44 H 5.848144 4.977502 7.979149 6.432617 5.630212 45 H 9.289898 9.603800 2.749820 10.659570 10.943634 46 H 7.373688 6.661026 2.676362 8.640312 8.028287 47 H 11.289506 11.234507 4.665269 12.660539 12.614383 48 H 9.794309 8.868647 4.638838 11.035003 10.205895 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118678 8.891060 0.000000 24 C 7.808642 2.546142 9.845985 0.000000 25 C 2.096542 7.723286 5.706249 7.934624 0.000000 26 C 8.868934 3.039610 11.152166 1.406588 9.066611 27 C 7.936424 3.785971 9.804175 1.406209 7.702184 28 C 9.889265 4.425659 12.257752 2.431607 9.869694 29 C 9.059469 4.970882 11.040484 2.431449 8.628041 30 C 9.982956 5.237013 12.215376 2.813405 9.676562 31 C 11.200054 6.645679 13.488126 4.245679 10.739964 32 H 4.987352 4.229478 4.849475 5.704779 6.083191 33 H 3.211532 3.872680 6.152166 4.639161 3.882418 34 H 2.657685 4.647860 5.123991 6.047190 4.151558 35 H 6.444109 4.884758 5.766846 4.929722 6.572526 36 H 6.206064 5.795437 4.357344 6.425138 6.646280 37 H 7.052036 4.632482 5.965929 5.385463 7.644046 38 H 3.708981 5.719583 5.165681 5.633069 3.180314 39 H 4.731569 7.338954 3.378339 7.478503 4.354881 40 H 5.081554 8.537153 2.164755 10.008279 6.384883 41 H 5.827948 9.486183 2.145993 9.897107 5.629574 42 H 1.080824 6.995115 5.199187 8.199062 3.155421 43 H 7.676025 1.079824 9.863063 2.953293 8.538017 44 H 3.141000 8.543581 6.308611 8.499119 1.081058 45 H 9.047007 2.742927 11.397144 2.166785 9.472316 46 H 7.318691 4.048892 8.898933 2.148982 6.977354 47 H 10.750891 5.085911 13.248466 3.414307 10.791240 48 H 9.363689 5.911744 11.191084 3.414182 8.700745 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737473 4.919910 6.828988 6.155798 7.016900 34 H 7.088883 6.485710 8.300292 7.790060 8.618196 35 H 6.265265 4.727610 7.209803 5.916496 7.067704 36 H 7.719047 6.400119 8.782346 7.643948 8.757382 37 H 6.542014 5.591778 7.647020 6.848313 7.788459 38 H 6.968482 5.261090 7.813478 6.331182 7.543014 39 H 8.871376 7.075470 9.757766 8.151966 9.444725 40 H 11.180750 10.266054 12.418306 11.598639 12.618268 41 H 11.281339 9.550897 12.218197 10.634140 11.930892 42 H 9.191313 8.490158 10.293129 9.670342 10.518894 43 H 2.930774 4.329795 4.270005 5.333141 5.316472 44 H 9.628238 8.115854 10.317771 8.917063 9.997343 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977624 2.631074 1.779307 0.000000 35 H 8.313090 3.063898 4.267092 4.763529 0.000000 36 H 10.040746 2.504037 4.731509 4.558129 1.775899 37 H 9.103282 2.482566 4.865172 4.903079 1.774250 38 H 8.706561 4.050764 2.605248 3.473453 3.495098 39 H 10.594629 4.317732 4.553262 4.597395 3.562725 40 H 13.977862 4.505856 6.160831 4.659630 6.480030 41 H 13.078843 5.804856 6.626887 6.134027 5.586660 42 H 11.782964 4.949540 3.596886 2.559688 6.876188 43 H 6.654799 5.163669 4.723460 5.438740 5.937392 44 H 10.961325 7.016724 4.777739 5.204023 7.174053 45 H 4.590679 6.867134 5.949257 7.117136 6.727736 46 H 4.607560 5.584862 4.428596 5.976726 3.873369 47 H 2.679847 8.980371 7.719603 9.141916 8.228041 48 H 2.681615 8.062942 6.639348 8.306966 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832117 0.000000 39 H 3.170384 4.718244 2.451180 0.000000 40 H 4.986713 6.178158 6.089543 4.956700 0.000000 41 H 4.538084 6.305107 4.812210 2.502809 4.302947 42 H 6.468258 7.227325 4.536301 5.386982 4.711021 43 H 6.827229 5.587350 6.720144 8.402117 9.377406 44 H 7.336347 8.394759 3.707970 4.753269 7.210388 45 H 8.027506 6.749922 7.501773 9.376944 11.219749 46 H 5.571649 4.982004 4.346222 6.057612 9.511339 47 H 9.767179 8.559480 8.845157 10.815286 13.320746 48 H 7.890377 7.263313 6.407474 8.122911 11.938890 41 42 43 44 45 41 H 0.000000 42 H 6.272910 0.000000 43 H 10.532545 7.670423 0.000000 44 H 5.916969 4.170808 9.359753 0.000000 45 H 11.718436 9.246689 2.269491 10.116251 0.000000 46 H 8.533424 7.937012 4.799435 7.367488 4.300682 47 H 13.268800 11.107463 4.719933 11.245549 2.456075 48 H 10.577505 10.065092 6.354230 8.869348 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693692 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064821330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2819. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1645 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2819. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1478 494. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000001200 -0.000000827 2 9 -0.000000072 -0.000001208 0.000000032 3 9 0.000000061 0.000000013 -0.000000085 4 8 -0.000000370 0.000000234 0.000000288 5 7 0.000000069 -0.000000766 0.000001325 6 7 0.000000075 0.000000041 -0.000000452 7 7 -0.000000551 0.000000130 0.000001684 8 7 -0.000000145 -0.000000518 0.000001748 9 7 -0.000000168 0.000001517 0.000000060 10 6 0.000000044 -0.000000064 0.000000159 11 6 0.000000118 -0.000000179 -0.000000637 12 6 0.000000027 -0.000000468 0.000000519 13 6 0.000000097 -0.000000044 -0.000000371 14 6 0.000000228 0.000000376 -0.000001062 15 6 0.000000106 -0.000000382 -0.000000741 16 6 0.000000027 -0.000000534 -0.000000480 17 6 0.000000017 0.000000471 0.000000300 18 6 0.000000218 -0.000000366 -0.000000503 19 6 0.000000067 -0.000000579 -0.000000140 20 6 -0.000000022 0.000000508 0.000000102 21 6 -0.000000099 -0.000000992 0.000001224 22 6 0.000000218 -0.000000730 -0.000000730 23 6 0.000000003 -0.000000041 -0.000000071 24 6 0.000000038 0.000000115 -0.000000446 25 6 -0.000000544 0.000000278 0.000001736 26 6 0.000000079 -0.000000113 -0.000000533 27 6 -0.000000053 0.000000733 -0.000000172 28 6 0.000000035 0.000000213 -0.000000322 29 6 -0.000000184 0.000001070 -0.000000078 30 6 -0.000000042 0.000000852 -0.000000171 31 6 -0.000000089 0.000001235 -0.000000054 32 1 0.000000385 -0.000000587 -0.000000857 33 1 -0.000000045 -0.000000529 0.000000546 34 1 0.000000155 -0.000000966 0.000000239 35 1 0.000000106 0.000000761 -0.000000949 36 1 0.000000182 0.000000461 -0.000001082 37 1 0.000000289 0.000000211 -0.000001545 38 1 -0.000000282 0.000000429 0.000000669 39 1 -0.000000070 0.000000947 0.000000200 40 1 0.000000153 -0.000000990 -0.000000297 41 1 -0.000000150 0.000000927 0.000000160 42 1 -0.000000095 -0.000001371 0.000001314 43 1 0.000000274 -0.000001136 -0.000000785 44 1 -0.000000475 0.000000296 0.000002248 45 1 0.000000196 -0.000000584 -0.000000638 46 1 -0.000000060 0.000000910 -0.000000142 47 1 0.000000091 0.000000051 -0.000000441 48 1 -0.000000179 0.000001567 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002248 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000863 RMS 0.000000123 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.77D-11 DEPred=-3.07D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.70333840D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 -0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 -0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 -0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 -0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.594940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798312 2.573605 2 9 0 -3.572340 -1.095904 1.759673 3 9 0 -7.055158 -1.116412 -1.391843 4 8 0 -0.881664 0.251756 -1.296560 5 7 0 -2.100861 2.061816 0.695093 6 7 0 1.546229 -1.029835 0.246302 7 7 0 -1.783317 2.763933 -0.428295 8 7 0 -3.431118 3.812782 0.715465 9 7 0 8.647335 1.037885 -1.643449 10 6 0 -1.568007 -0.225724 -0.156623 11 6 0 -0.895568 -1.586825 0.253552 12 6 0 -1.421191 0.808184 0.996141 13 6 0 -3.056807 -0.467991 -0.479435 14 6 0 -0.814545 -2.554466 -0.941457 15 6 0 0.474557 -1.415534 0.869736 16 6 0 -3.985496 -0.887742 0.477581 17 6 0 -3.549147 -0.280419 -1.777047 18 6 0 2.658455 -1.001097 1.070196 19 6 0 -5.327566 -1.112582 0.206099 20 6 0 -4.888641 -0.493090 -2.102015 21 6 0 -3.084927 2.704292 1.356068 22 6 0 2.416300 -1.385617 2.367693 23 6 0 -5.756777 -0.905730 -1.099527 24 6 0 3.951662 -0.572754 0.506308 25 6 0 -2.611846 3.799154 -0.368159 26 6 0 5.139258 -0.614049 1.258903 27 6 0 4.010798 -0.107249 -0.819298 28 6 0 6.345907 -0.201197 0.711855 29 6 0 5.213335 0.307475 -1.376594 30 6 0 6.392701 0.264635 -0.614119 31 6 0 7.636220 0.691130 -1.182601 32 1 0 -1.540982 -2.026099 1.019290 33 1 0 -0.359507 1.019335 1.139403 34 1 0 -1.841211 0.425663 1.925556 35 1 0 -0.158880 -2.148447 -1.712430 36 1 0 -1.805014 -2.721189 -1.371805 37 1 0 -0.415312 -3.518364 -0.614464 38 1 0 -1.052804 1.212428 -1.364471 39 1 0 -2.850132 0.033504 -2.542588 40 1 0 -6.007885 -1.435806 0.984251 41 1 0 -5.258267 -0.344643 -3.109987 42 1 0 -3.504670 2.338157 2.282319 43 1 0 3.104594 -1.445404 3.197571 44 1 0 -2.617155 4.566070 -1.130065 45 1 0 5.127261 -0.977180 2.280952 46 1 0 3.098123 -0.075103 -1.402079 47 1 0 7.255177 -0.238681 1.301717 48 1 0 5.246818 0.666060 -2.399642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457597 0.000000 3 F 8.784501 4.697073 0.000000 4 O 4.674960 4.289113 6.324001 0.000000 5 N 5.155357 3.642770 6.245117 2.954563 0.000000 6 N 2.575860 5.338015 8.756419 3.149216 4.802185 7 N 6.021773 4.783947 6.616479 2.806758 1.362279 8 N 7.242200 5.020509 6.470808 4.819633 2.199063 9 N 9.388163 12.862921 15.851580 9.567662 11.047214 10 C 3.913737 2.906330 5.694552 1.413687 2.498438 11 C 2.854354 3.110387 6.392899 2.404875 3.867851 12 C 3.743289 2.972537 6.414680 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432483 2.948436 14 C 3.922589 4.126613 6.419977 2.829397 5.063888 15 C 1.768500 4.155903 7.867708 3.051562 4.330732 16 C 5.261377 1.363008 3.601369 3.752306 3.507000 17 C 6.304471 3.629593 3.624828 2.762163 3.700686 18 C 2.554216 6.269544 10.021438 4.438876 5.672145 19 C 6.561757 2.344075 2.353298 4.887274 4.552750 20 C 7.443160 4.124157 2.363614 4.154446 4.703518 21 C 6.040746 3.852526 6.157234 4.231517 1.348350 22 C 1.725421 6.026395 10.193876 5.194643 5.923439 23 C 7.528242 3.603186 1.347453 5.014511 5.039118 24 C 4.000362 7.645601 11.182514 5.224097 6.603759 25 C 7.163258 5.423266 6.704755 4.054564 2.099990 26 C 4.729097 8.739273 12.489300 6.597841 7.739345 27 C 4.998041 8.070472 11.126617 4.928778 6.659625 28 C 6.106560 10.013493 13.596018 7.515097 8.744678 29 C 6.318788 9.433649 12.350854 6.095779 7.801735 30 C 6.798240 10.333827 13.540940 7.306317 8.779777 31 C 8.226542 11.725284 14.803634 8.529970 10.010758 32 H 2.780860 2.353687 6.086644 3.314587 4.138794 33 H 3.351898 3.896315 7.469964 2.606864 2.077617 34 H 3.478420 2.310734 6.369331 3.366453 2.063602 35 H 4.396070 4.981471 6.980439 2.540933 5.224345 36 H 4.792160 3.946029 5.489966 3.113943 5.218882 37 H 3.806424 4.633753 7.103608 3.859605 5.974481 38 H 5.276014 4.629982 6.438362 0.978157 2.462050 39 H 6.520608 4.506285 4.508743 2.339890 3.893332 40 H 6.955285 2.578506 2.616222 5.859019 5.251838 41 H 8.399982 5.207719 2.603164 4.774816 5.498991 42 H 5.943789 3.474264 6.167615 4.903224 2.136897 43 H 2.457794 6.838944 11.153095 6.242421 6.757200 44 H 8.098453 6.428134 7.214915 4.653273 3.141504 45 H 4.459626 8.716013 12.724785 7.100427 7.999763 46 H 4.926662 7.452099 10.206544 3.994581 5.999499 47 H 6.805867 10.871048 14.588056 8.555685 9.653793 48 H 7.141061 9.908682 12.471226 6.240732 8.094067 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633632 10.642103 12.615607 0.000000 10 C 3.241513 3.009686 4.532245 10.400027 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570176 2.446447 3.625768 10.411312 1.555438 13 C 4.693645 3.474151 4.460147 11.857889 1.542539 14 C 3.050988 5.430214 7.080515 10.145194 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538380 4.359464 4.739076 12.953579 2.585485 17 C 5.533391 3.769000 4.793833 12.268249 2.560016 18 C 1.384441 6.012509 7.770596 6.883894 4.468699 19 C 6.874410 5.290701 5.302374 14.259845 3.879738 20 C 6.870971 4.801310 5.348187 13.629997 3.857803 21 C 6.051684 2.209456 1.326262 12.223746 3.629638 22 C 2.320325 6.532465 7.996594 7.796693 4.857184 23 C 7.427015 5.450262 5.564822 14.544825 4.347099 24 C 2.462241 6.700519 8.589651 5.409710 5.570157 25 C 6.402053 1.327313 1.358541 11.662767 4.163411 26 C 3.756075 7.885394 9.661444 4.843463 6.865997 27 C 2.839150 6.478298 8.550103 4.846445 5.619274 28 C 4.892881 8.727899 10.568929 3.518430 7.961463 29 C 4.227275 7.475734 9.559835 3.520947 6.910805 30 C 5.089623 8.551508 10.529224 2.596307 7.988906 31 C 6.487795 9.674357 11.654756 1.164033 9.306506 32 H 3.334805 5.009853 6.144709 10.967223 2.150547 33 H 2.937440 2.743818 4.173472 9.426972 2.165717 34 H 4.051311 3.318354 3.932518 11.096045 2.198731 35 H 2.827600 5.330973 7.220697 9.365196 2.846584 36 H 4.087760 5.565720 7.049374 11.111077 2.785711 37 H 3.283495 6.432212 8.038003 10.195577 3.518495 38 H 3.791741 1.953777 4.091987 9.705719 1.947463 39 H 5.313811 3.614356 5.023484 11.576225 2.721006 40 H 7.600922 6.122096 5.853174 15.093026 4.741140 41 H 7.618093 5.378661 5.937739 14.050904 4.728057 42 H 6.403148 3.239100 2.152896 12.836416 4.033929 43 H 3.363211 7.399804 8.747851 7.766864 5.879749 44 H 7.109311 2.106054 2.153128 11.815261 5.000959 45 H 4.119025 8.312163 9.931785 5.643787 7.164711 46 H 2.457040 5.730344 7.888639 5.664870 4.831834 47 H 5.859344 9.680031 11.443554 3.498818 8.942902 48 H 4.855043 7.596715 9.742296 3.503369 7.229679 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545817 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175934 3.117808 1.398046 3.853124 4.508261 17 C 3.587689 3.661123 1.400493 3.653430 4.948145 18 C 3.693382 4.463463 5.945568 4.303654 2.231895 19 C 4.457550 4.424169 2.458007 4.874758 5.847805 20 C 4.763359 4.828571 2.447246 4.711096 6.200492 21 C 4.941914 2.548095 3.665138 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770224 2.452578 23 C 5.091764 5.111421 2.804633 5.212386 6.554954 24 C 4.958615 5.569064 7.078227 5.360964 3.596194 25 C 5.686907 3.496409 4.291725 6.627779 6.184759 26 C 6.194849 6.717982 8.379656 6.637362 4.749028 27 C 5.235703 5.800030 7.084962 5.411814 4.131519 28 C 7.387081 7.837569 9.481633 7.716436 5.997690 29 C 6.600337 7.063818 8.354728 6.686957 5.520034 30 C 7.569652 7.996580 9.478822 7.745894 6.328445 31 C 8.946677 9.316508 10.778629 9.055798 7.742063 32 H 1.093561 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587850 34 H 2.782076 1.089290 2.839062 4.260865 3.141265 35 H 2.173296 4.203743 3.569620 1.090481 2.757895 36 H 2.180747 4.267430 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723345 38 H 3.237057 2.423141 2.761001 3.798052 3.772359 39 H 3.776796 3.894176 2.133264 3.661260 4.979681 40 H 5.166479 5.106211 3.433352 5.650711 6.483485 41 H 5.647084 5.736938 3.432412 5.415950 7.060473 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514317 7.241448 5.806998 3.512379 44 H 6.537306 4.480266 5.094937 7.347585 7.024064 45 H 6.384082 6.908002 8.652051 6.940952 4.881736 46 H 4.579955 5.191903 6.236088 4.654931 3.720348 47 H 8.327712 8.744636 10.467191 8.689943 6.895534 48 H 7.060018 7.484243 8.597875 7.016995 6.147873 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671291 6.867350 0.000000 19 C 1.387590 2.790724 8.033407 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805978 4.352058 6.840911 4.573880 5.043310 22 C 6.693534 7.347578 1.374770 8.044532 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943457 7.846101 1.474391 9.299763 9.217411 25 C 4.956731 4.416607 7.272369 5.641813 5.158819 26 C 9.162232 9.209597 2.517896 10.531445 10.576822 27 C 8.138291 7.622338 2.489575 9.448131 8.999681 28 C 10.356838 10.203578 3.790191 11.719913 11.585255 29 C 9.459651 8.791306 3.771810 10.753235 10.159580 30 C 10.498892 10.024461 4.287608 11.829375 11.404239 31 C 11.845392 11.243207 5.719867 13.162128 12.614272 32 H 2.750446 3.860003 4.323019 3.979197 4.826954 33 H 4.150029 4.513186 3.632496 5.486140 5.771246 34 H 2.901658 4.138220 4.797320 4.180597 5.133446 35 H 4.585686 3.871384 4.122718 5.609731 5.026194 36 H 3.396506 3.027140 5.370721 4.181598 3.873808 37 H 4.567160 4.653688 4.315410 5.530944 5.601408 38 H 4.050253 2.937778 4.959913 5.113311 4.262208 39 H 3.355468 1.083154 6.668369 3.873819 2.151029 40 H 2.155724 3.873639 8.677662 1.082972 3.415620 41 H 3.845198 2.168397 8.976601 3.404551 1.083821 42 H 3.727559 4.830877 7.113646 4.420547 5.399419 43 H 7.614375 8.389058 2.218597 8.953267 9.637652 44 H 5.848157 4.977514 7.979133 6.432631 5.630225 45 H 9.289913 9.603796 2.749819 10.659585 10.943631 46 H 7.373680 6.661002 2.676362 8.640302 8.028264 47 H 11.289517 11.234498 4.665268 12.660548 12.614374 48 H 9.794301 8.868622 4.638838 11.034992 10.205869 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118690 8.891068 0.000000 24 C 7.808630 2.546141 9.845982 0.000000 25 C 2.096543 7.723276 5.706262 7.934602 0.000000 26 C 8.868937 3.039611 11.152168 1.406588 9.066604 27 C 7.936390 3.785969 9.804164 1.406209 7.702138 28 C 9.889262 4.425659 12.257749 2.431607 9.869680 29 C 9.059433 4.970881 11.040470 2.431449 8.627991 30 C 9.982934 5.237012 12.215366 2.813405 9.676527 31 C 11.200029 6.645678 13.488115 4.245679 10.739925 32 H 4.987361 4.229479 4.849488 5.704778 6.083201 33 H 3.211532 3.872673 6.152171 4.639152 3.882418 34 H 2.657686 4.647862 5.124001 6.047188 4.151560 35 H 6.444106 4.884759 5.766840 4.929722 6.572524 36 H 6.206070 5.795437 4.357345 6.425138 6.646289 37 H 7.052041 4.632483 5.965936 5.385463 7.644050 38 H 3.708978 5.719578 5.165671 5.633060 3.180315 39 H 4.731570 7.338943 3.378339 7.478484 4.354887 40 H 5.081568 8.537173 2.164755 10.008289 6.384896 41 H 5.827955 9.486180 2.145993 9.897092 5.629584 42 H 1.080824 6.995117 5.199199 8.199054 3.155422 43 H 7.676019 1.079824 9.863072 2.953293 8.538004 44 H 3.141001 8.543568 6.308625 8.499093 1.081058 45 H 9.047026 2.742928 11.397150 2.166785 9.472325 46 H 7.318641 4.048890 8.898917 2.148982 6.977292 47 H 10.750897 5.085912 13.248466 3.414307 10.791234 48 H 9.363638 5.911743 11.191065 3.414182 8.700678 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832050 6.155051 8.101099 7.537017 8.417767 33 H 5.737476 4.919885 6.828987 6.155774 7.016888 34 H 7.088891 6.485695 8.300297 7.790044 8.618189 35 H 6.265258 4.727620 7.209798 5.916505 7.067705 36 H 7.719040 6.400127 8.782341 7.643955 8.757383 37 H 6.542003 5.591791 7.647012 6.848325 7.788461 38 H 6.968482 5.261067 7.813474 6.331159 7.543002 39 H 8.871359 7.075444 9.757746 8.151938 9.444701 40 H 11.180765 10.266054 12.418318 11.598637 12.618273 41 H 11.281326 9.550874 12.218180 10.634113 11.930869 42 H 9.191321 8.490129 10.293130 9.670311 10.518877 43 H 2.930775 4.329793 4.270005 5.333138 5.316471 44 H 9.628226 8.115802 10.317751 8.917005 9.997302 45 H 1.084709 3.408053 2.132912 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332531 3.268788 0.000000 34 H 9.977616 2.631081 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040749 2.504037 4.731509 4.558133 1.775899 37 H 9.103285 2.482568 4.865170 4.903085 1.774249 38 H 8.706547 4.050764 2.605251 3.473451 3.495090 39 H 10.594603 4.317733 4.553256 4.597393 3.562711 40 H 13.977865 4.505873 6.160841 4.659645 6.480031 41 H 13.078817 5.804863 6.626885 6.134031 5.586648 42 H 11.782945 4.949549 3.596887 2.559689 6.876187 43 H 6.654797 5.163670 4.723451 5.438741 5.937394 44 H 10.961278 7.016734 4.777739 5.204025 7.174051 45 H 4.590679 6.867131 5.949272 7.117154 6.727723 46 H 4.607560 5.584864 4.428558 5.976700 3.873389 47 H 2.679847 8.980370 7.719609 9.141926 8.228033 48 H 2.681615 8.062943 6.639317 8.306942 6.133130 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832111 0.000000 39 H 3.170385 4.718239 2.451165 0.000000 40 H 4.986715 6.178172 6.089538 4.956700 0.000000 41 H 4.538084 6.305106 4.812195 2.502809 4.302947 42 H 6.468263 7.227332 4.536297 5.386982 4.711036 43 H 6.827231 5.587353 6.720138 8.402105 9.377428 44 H 7.336358 8.394762 3.707972 4.753278 7.210401 45 H 8.027493 6.749902 7.501780 9.376931 11.219771 46 H 5.571664 4.982029 4.346187 6.057582 9.511333 47 H 9.767171 8.559467 8.845158 10.815269 13.320762 48 H 7.890390 7.263332 6.407443 8.122879 11.938883 41 42 43 44 45 41 H 0.000000 42 H 6.272917 0.000000 43 H 10.532541 7.670423 0.000000 44 H 5.916981 4.170808 9.359736 0.000000 45 H 11.718428 9.246713 2.269495 10.116256 0.000000 46 H 8.533397 7.936969 4.799432 7.367420 4.300682 47 H 13.268785 11.107473 4.719934 11.245538 2.456076 48 H 10.577473 10.065049 6.354227 8.869271 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693681 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060307504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3121 397. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1650 828. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 -0.000000995 -0.000000828 2 9 0.000000441 -0.000001026 -0.000000559 3 9 -0.000000050 -0.000000026 -0.000000126 4 8 0.000000174 0.000000798 0.000000099 5 7 -0.000000406 -0.000000173 0.000000820 6 7 0.000000102 -0.000000006 -0.000000540 7 7 0.000000015 -0.000000120 0.000001054 8 7 -0.000000508 -0.000000717 0.000002138 9 7 -0.000000190 0.000001509 0.000000076 10 6 -0.000000054 -0.000000105 -0.000000090 11 6 0.000000140 -0.000000157 -0.000000586 12 6 -0.000000060 -0.000000702 0.000000433 13 6 -0.000000107 -0.000000082 0.000000308 14 6 0.000000115 0.000000295 -0.000001093 15 6 0.000000202 -0.000000333 -0.000000504 16 6 0.000000197 -0.000000599 0.000000122 17 6 -0.000000145 0.000000493 -0.000000052 18 6 0.000000071 -0.000000106 -0.000000528 19 6 0.000000118 -0.000000569 -0.000000233 20 6 -0.000000121 0.000000515 0.000000035 21 6 -0.000000228 -0.000000828 0.000001596 22 6 0.000000257 -0.000001011 -0.000000686 23 6 0.000000067 0.000000008 -0.000000058 24 6 0.000000094 0.000000131 -0.000000391 25 6 -0.000000178 -0.000000466 0.000002121 26 6 0.000000166 -0.000000111 -0.000000471 27 6 -0.000000018 0.000000724 -0.000000269 28 6 0.000000042 0.000000277 -0.000000432 29 6 -0.000000005 0.000001089 -0.000000077 30 6 -0.000000060 0.000000849 -0.000000169 31 6 -0.000000231 0.000001174 0.000000002 32 1 0.000000088 -0.000000605 -0.000000731 33 1 -0.000000060 -0.000000570 0.000000498 34 1 -0.000000059 -0.000001103 0.000000410 35 1 0.000000083 0.000000754 -0.000000887 36 1 0.000000153 0.000000449 -0.000001109 37 1 0.000000256 0.000000256 -0.000001508 38 1 -0.000000065 0.000000627 0.000000604 39 1 -0.000000218 0.000000832 0.000000215 40 1 0.000000189 -0.000000982 -0.000000296 41 1 -0.000000130 0.000000940 0.000000148 42 1 -0.000000120 -0.000001311 0.000001255 43 1 0.000000294 -0.000001210 -0.000000765 44 1 -0.000000473 0.000000251 0.000002229 45 1 0.000000196 -0.000000554 -0.000000674 46 1 -0.000000083 0.000000900 -0.000000164 47 1 0.000000060 0.000000065 -0.000000428 48 1 -0.000000205 0.000001529 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002229 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000907 RMS 0.000000131 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 3.82D-11 DEPred=-1.59D-11 R=-2.39D+00 Trust test=-2.39D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.95444444D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 -0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.416528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798318 2.573591 2 9 0 -3.572316 -1.095911 1.759667 3 9 0 -7.055162 -1.116412 -1.391820 4 8 0 -0.881663 0.251775 -1.296567 5 7 0 -2.100870 2.061815 0.695099 6 7 0 1.546232 -1.029828 0.246295 7 7 0 -1.783333 2.763937 -0.428288 8 7 0 -3.431138 3.812771 0.715482 9 7 0 8.647351 1.037862 -1.643439 10 6 0 -1.568005 -0.225715 -0.156634 11 6 0 -0.895566 -1.586817 0.253536 12 6 0 -1.421192 0.808185 0.996138 13 6 0 -3.056806 -0.467983 -0.479440 14 6 0 -0.814543 -2.554454 -0.941476 15 6 0 0.474558 -1.415530 0.869724 16 6 0 -3.985485 -0.887742 0.477580 17 6 0 -3.549156 -0.280406 -1.777048 18 6 0 2.658457 -1.001097 1.070192 19 6 0 -5.327556 -1.112585 0.206109 20 6 0 -4.888653 -0.493080 -2.102006 21 6 0 -3.084936 2.704281 1.356080 22 6 0 2.416298 -1.385629 2.367685 23 6 0 -5.756779 -0.905728 -1.099513 24 6 0 3.951666 -0.572755 0.506308 25 6 0 -2.611869 3.799152 -0.368145 26 6 0 5.139250 -0.614001 1.258924 27 6 0 4.010817 -0.107301 -0.819315 28 6 0 6.345902 -0.201155 0.711879 29 6 0 5.213357 0.307416 -1.376610 30 6 0 6.392711 0.264623 -0.614114 31 6 0 7.636234 0.691112 -1.182594 32 1 0 -1.540982 -2.026093 1.019271 33 1 0 -0.359509 1.019340 1.139400 34 1 0 -1.841210 0.425656 1.925551 35 1 0 -0.158874 -2.148434 -1.712446 36 1 0 -1.805012 -2.721172 -1.371828 37 1 0 -0.415314 -3.518354 -0.614486 38 1 0 -1.052801 1.212447 -1.364471 39 1 0 -2.850148 0.033522 -2.542593 40 1 0 -6.007868 -1.435816 0.984264 41 1 0 -5.258287 -0.344628 -3.109975 42 1 0 -3.504674 2.338141 2.282331 43 1 0 3.104591 -1.445430 3.197563 44 1 0 -2.617186 4.566070 -1.130048 45 1 0 5.127243 -0.977086 2.280990 46 1 0 3.098151 -0.075192 -1.402112 47 1 0 7.255163 -0.238600 1.301758 48 1 0 5.246851 0.665960 -2.399671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457568 0.000000 3 F 8.784485 4.697074 0.000000 4 O 4.674964 4.289107 6.324010 0.000000 5 N 5.155357 3.642759 6.245108 2.954563 0.000000 6 N 2.575860 5.337996 8.756420 3.149223 4.802190 7 N 6.021776 4.783935 6.616470 2.806755 1.362279 8 N 7.242198 5.020500 6.470790 4.819633 2.199063 9 N 9.388164 12.862907 15.851597 9.567673 11.047239 10 C 3.913737 2.906323 5.694551 1.413687 2.498436 11 C 2.854354 3.110371 6.392894 2.404877 3.867848 12 C 3.743288 2.972523 6.414673 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948429 14 C 3.922588 4.126601 6.419976 2.829402 5.063887 15 C 1.768499 4.155881 7.867702 3.051566 4.330733 16 C 5.261360 1.363008 3.601370 3.752307 3.506990 17 C 6.304470 3.629592 3.624829 2.762173 3.700681 18 C 2.554216 6.269521 10.021436 4.438883 5.672152 19 C 6.561737 2.344076 2.353298 4.887278 4.552740 20 C 7.443155 4.124157 2.363614 4.154456 4.703511 21 C 6.040742 3.852517 6.157219 4.231518 1.348350 22 C 1.725421 6.026369 10.193866 5.194650 5.923446 23 C 7.528228 3.603187 1.347453 5.014519 5.039108 24 C 4.000363 7.645580 11.182518 5.224105 6.603770 25 C 7.163258 5.423255 6.704740 4.054561 2.099988 26 C 4.729097 8.739243 12.489297 6.597841 7.739330 27 C 4.998042 8.070465 11.126633 4.928800 6.659672 28 C 6.106560 10.013466 13.596020 7.515098 8.744671 29 C 6.318789 9.433642 12.350873 6.095799 7.801782 30 C 6.798241 10.333811 13.540951 7.306328 8.779798 31 C 8.226543 11.725269 14.803649 8.529981 10.010781 32 H 2.780858 2.353666 6.086630 3.314588 4.138787 33 H 3.351902 3.896300 7.469959 2.606864 2.077618 34 H 3.478414 2.310717 6.369318 3.366454 2.063602 35 H 4.396068 4.981462 6.980448 2.540941 5.224348 36 H 4.792159 3.946023 5.489966 3.113944 5.218877 37 H 3.806423 4.633734 7.103602 3.859610 5.974479 38 H 5.276016 4.629980 6.438374 0.978157 2.462052 39 H 6.520614 4.506283 4.508743 2.339903 3.893332 40 H 6.955259 2.578507 2.616222 5.859022 5.251826 41 H 8.399979 5.207719 2.603164 4.774828 5.498985 42 H 5.943781 3.474258 6.167600 4.903226 2.136897 43 H 2.457793 6.838918 11.153083 6.242430 6.757212 44 H 8.098456 6.428123 7.214898 4.653269 3.141502 45 H 4.459626 8.715975 12.724776 7.100420 7.999723 46 H 4.926664 7.452103 10.206566 3.994617 5.999575 47 H 6.805867 10.871015 14.588054 8.555682 9.653771 48 H 7.141063 9.908683 12.471253 6.240759 8.094134 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642138 12.615646 0.000000 10 C 3.241516 3.009680 4.532242 10.400035 0.000000 11 C 2.504530 4.492446 5.983149 10.077436 1.572582 12 C 3.570177 2.446446 3.625767 10.411325 1.555437 13 C 4.693646 3.474141 4.460137 11.857898 1.542538 14 C 3.050990 5.430211 7.080511 10.145192 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538373 4.359453 4.739064 12.953579 2.585482 17 C 5.533401 3.768992 4.793822 12.268271 2.560018 18 C 1.384441 6.012522 7.770605 6.883894 4.468702 19 C 6.874404 5.290690 5.302358 14.259849 3.879735 20 C 6.870979 4.801301 5.348172 13.630021 3.857805 21 C 6.051687 2.209457 1.326262 12.223773 3.629636 22 C 2.320325 6.532478 7.996602 7.796694 4.857186 23 C 7.427016 5.450252 5.564804 14.544839 4.347098 24 C 2.462242 6.700537 8.589667 5.409710 5.570161 25 C 6.402061 1.327313 1.358541 11.662810 4.163405 26 C 3.756077 7.885386 9.661428 4.843463 6.865992 27 C 2.839148 6.478355 8.550161 4.846445 5.619291 28 C 4.892883 8.727899 10.568922 3.518430 7.961460 29 C 4.227274 7.475793 9.559898 3.520947 6.910821 30 C 5.089623 8.551538 10.529254 2.596307 7.988912 31 C 6.487794 9.674390 11.654791 1.164033 9.306513 32 H 3.334805 5.009845 6.144698 10.967223 2.150546 33 H 2.937444 2.743819 4.173472 9.426986 2.165717 34 H 4.051308 3.318353 3.932517 11.096053 2.198730 35 H 2.827602 5.330977 7.220700 9.365193 2.846586 36 H 4.087762 5.565712 7.049366 11.111075 2.785709 37 H 3.283499 6.432210 8.037998 10.195575 3.518494 38 H 3.791746 1.953774 4.091989 9.705733 1.947464 39 H 5.313828 3.614352 5.023477 11.576254 2.721010 40 H 7.600912 6.122085 5.853158 15.093024 4.741137 41 H 7.618105 5.378654 5.937724 14.050935 4.728059 42 H 6.403148 3.239101 2.152896 12.836437 4.033930 43 H 3.363211 7.399822 8.747866 7.766867 5.879753 44 H 7.109321 2.106054 2.153127 11.815313 5.000951 45 H 4.119030 8.312130 9.931738 5.643786 7.164699 46 H 2.457036 5.730433 7.888730 5.664870 4.831861 47 H 5.859346 9.680015 11.443528 3.498818 8.942895 48 H 4.855040 7.596799 9.742386 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497874 0.000000 16 C 3.175925 3.117799 1.398045 3.853118 4.508250 17 C 3.587690 3.661123 1.400493 3.653434 4.948149 18 C 3.693383 4.463465 5.945569 4.303656 2.231895 19 C 4.457542 4.424159 2.458007 4.874754 5.847794 20 C 4.763358 4.828568 2.447246 4.711100 6.200494 21 C 4.941910 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628206 6.237232 4.770224 2.452578 23 C 5.091759 5.111415 2.804633 5.212386 6.554948 24 C 4.958616 5.569069 7.078230 5.360966 3.596195 25 C 5.686901 3.496407 4.291713 6.627775 6.184760 26 C 6.194852 6.717967 8.379652 6.637377 4.749029 27 C 5.235702 5.800061 7.084977 5.411800 4.131518 28 C 7.387083 7.837559 9.481632 7.716448 5.997691 29 C 6.600336 7.063847 8.354744 6.686944 5.520033 30 C 7.569652 7.996590 9.478830 7.745894 6.328445 31 C 8.946678 9.316520 10.778637 9.055797 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839057 4.260861 3.141260 35 H 2.173296 4.203745 3.569625 1.090481 2.757895 36 H 2.180747 4.267428 2.727673 1.092715 3.453359 37 H 2.171391 4.724917 4.037385 1.093349 2.723348 38 H 3.237059 2.423142 2.761007 3.798057 3.772362 39 H 3.776801 3.894179 2.133264 3.661268 4.979692 40 H 5.166468 5.106200 3.433351 5.650704 6.483470 41 H 5.647085 5.736936 3.432412 5.415956 7.060478 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514324 7.241447 5.806995 3.512378 44 H 6.537301 4.480264 5.094924 7.347581 7.024066 45 H 6.384087 6.907969 8.652041 6.940979 4.881739 46 H 4.579952 5.191957 6.236112 4.654900 3.720347 47 H 8.327715 8.744615 10.467186 8.689961 6.895536 48 H 7.060015 7.484287 8.597897 7.016972 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867359 0.000000 19 C 1.387590 2.790724 8.033397 0.000000 20 C 2.761474 1.394661 8.202425 2.429778 0.000000 21 C 3.805967 4.352051 6.840915 4.573866 5.043300 22 C 6.693521 7.347583 1.374771 8.044517 8.610290 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943450 7.846114 1.474391 9.299758 9.217423 25 C 4.956718 4.416595 7.272381 5.641799 5.158806 26 C 9.162218 9.209605 2.517896 10.531432 10.576829 27 C 8.138297 7.622363 2.489576 9.448138 8.999705 28 C 10.356827 10.203588 3.790191 11.719904 11.585266 29 C 9.459657 8.791332 3.771811 10.753244 10.159606 30 C 10.498890 10.024480 4.287608 11.829376 11.404258 31 C 11.845392 11.243228 5.719867 13.162130 12.614294 32 H 2.750431 3.859999 4.323019 3.979180 4.826946 33 H 4.150021 4.513187 3.632502 5.486131 5.771245 34 H 2.901646 4.138217 4.797318 4.180584 5.133439 35 H 4.585685 3.871397 4.122719 5.609733 5.026207 36 H 3.396504 3.027140 5.370723 4.181597 3.873809 37 H 4.567149 4.653690 4.315413 5.530933 5.601407 38 H 4.050257 2.937791 4.959919 5.113319 4.262222 39 H 3.355468 1.083154 6.668387 3.873819 2.151029 40 H 2.155724 3.873639 8.677647 1.082972 3.415620 41 H 3.845198 2.168398 8.976613 3.404551 1.083821 42 H 3.727550 4.830872 7.113646 4.420533 5.399410 43 H 7.614361 8.389063 2.218597 8.953250 9.637653 44 H 5.848143 4.977500 7.979148 6.432616 5.630210 45 H 9.289891 9.603798 2.749820 10.659564 10.943632 46 H 7.373695 6.661034 2.676363 8.640318 8.028294 47 H 11.289500 11.234505 4.665269 12.660534 12.614382 48 H 9.794315 8.868653 4.638838 11.035008 10.205901 21 22 23 24 25 21 C 0.000000 22 C 6.929234 0.000000 23 C 5.118676 8.891060 0.000000 24 C 7.808639 2.546142 9.845985 0.000000 25 C 2.096542 7.723288 5.706247 7.934622 0.000000 26 C 8.868917 3.039610 11.152165 1.406588 9.066594 27 C 7.936439 3.785972 9.804179 1.406209 7.702201 28 C 9.889250 4.425659 12.257750 2.431607 9.869679 29 C 9.059483 4.970883 11.040488 2.431449 8.628057 30 C 9.982955 5.237014 12.215377 2.813405 9.676562 31 C 11.200054 6.645679 13.488127 4.245679 10.739965 32 H 4.987352 4.229477 4.849475 5.704778 6.083191 33 H 3.211531 3.872682 6.152165 4.639159 3.882418 34 H 2.657685 4.647861 5.123990 6.047188 4.151558 35 H 6.444109 4.884758 5.766848 4.929724 6.572527 36 H 6.206064 5.795437 4.357345 6.425140 6.646279 37 H 7.052036 4.632482 5.965929 5.385466 7.644046 38 H 3.708981 5.719584 5.165682 5.633068 3.180314 39 H 4.731568 7.338956 3.378339 7.478505 4.354879 40 H 5.081554 8.537151 2.164755 10.008278 6.384882 41 H 5.827946 9.486185 2.145993 9.897109 5.629572 42 H 1.080824 6.995116 5.199185 8.199059 3.155421 43 H 7.676028 1.079824 9.863063 2.953294 8.538022 44 H 3.141000 8.543583 6.308609 8.499117 1.081058 45 H 9.046978 2.742926 11.397140 2.166785 9.472286 46 H 7.318720 4.048893 8.898940 2.148982 6.977388 47 H 10.750868 5.085911 13.248463 3.414307 10.791215 48 H 9.363712 5.911745 11.191090 3.414182 8.700774 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155049 8.101100 7.537015 8.417767 33 H 5.737459 4.919922 6.828976 6.155808 7.016899 34 H 7.088872 6.485719 8.300283 7.790068 8.618195 35 H 6.265274 4.727603 7.209810 5.916490 7.067705 36 H 7.719054 6.400113 8.782352 7.643943 8.757383 37 H 6.542027 5.591768 7.647032 6.848305 7.788461 38 H 6.968474 5.261099 7.813470 6.331190 7.543014 39 H 8.871376 7.075476 9.757766 8.151972 9.444728 40 H 11.180746 10.266056 12.418302 11.598641 12.618267 41 H 11.281340 9.550902 12.218198 10.634145 11.930895 42 H 9.191296 8.490171 10.293114 9.670354 10.518892 43 H 2.930773 4.329797 4.270005 5.333143 5.316473 44 H 9.628220 8.115872 10.317755 8.917080 9.997343 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977623 2.631074 1.779307 0.000000 35 H 8.313091 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504037 4.731508 4.558129 1.775899 37 H 9.103284 2.482566 4.865172 4.903079 1.774250 38 H 8.706561 4.050765 2.605248 3.473453 3.495098 39 H 10.594632 4.317732 4.553262 4.597394 3.562728 40 H 13.977862 4.505855 6.160830 4.659629 6.480031 41 H 13.078846 5.804856 6.626887 6.134026 5.586664 42 H 11.782963 4.949540 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723464 5.438743 5.937391 44 H 10.961326 7.016723 4.777739 5.204023 7.174054 45 H 4.590678 6.867137 5.949234 7.117117 6.727750 46 H 4.607560 5.584860 4.428622 5.976744 3.873352 47 H 2.679847 8.980373 7.719585 9.141901 8.228052 48 H 2.681615 8.062940 6.639365 8.306979 6.133104 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832117 0.000000 39 H 3.170385 4.718246 2.451181 0.000000 40 H 4.986713 6.178157 6.089544 4.956700 0.000000 41 H 4.538086 6.305109 4.812211 2.502809 4.302947 42 H 6.468259 7.227325 4.536302 5.386981 4.711020 43 H 6.827228 5.587348 6.720147 8.402119 9.377404 44 H 7.336346 8.394758 3.707970 4.753267 7.210387 45 H 8.027519 6.749945 7.501759 9.376942 11.219743 46 H 5.571636 4.981984 4.346244 6.057621 9.511344 47 H 9.767189 8.559497 8.845145 10.815285 13.320740 48 H 7.890367 7.263298 6.407489 8.122918 11.938894 41 42 43 44 45 41 H 0.000000 42 H 6.272908 0.000000 43 H 10.532546 7.670426 0.000000 44 H 5.916966 4.170808 9.359758 0.000000 45 H 11.718436 9.246659 2.269487 10.116221 0.000000 46 H 8.533431 7.937039 4.799437 7.367523 4.300682 47 H 13.268800 11.107439 4.719932 11.245524 2.456074 48 H 10.577512 10.065114 6.354233 8.869379 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693692 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064495405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2984. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1332 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2984. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3165 599. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000001217 -0.000000760 2 9 -0.000000085 -0.000001221 0.000000050 3 9 0.000000146 0.000000028 -0.000000063 4 8 -0.000000386 0.000000182 0.000000322 5 7 0.000000117 -0.000000868 0.000001311 6 7 0.000000054 0.000000089 -0.000000481 7 7 -0.000000610 0.000000226 0.000001762 8 7 -0.000000101 -0.000000551 0.000001729 9 7 -0.000000198 0.000001509 0.000000072 10 6 0.000000109 -0.000000022 0.000000095 11 6 0.000000169 -0.000000248 -0.000000666 12 6 -0.000000012 -0.000000441 0.000000549 13 6 0.000000166 -0.000000034 -0.000000292 14 6 0.000000239 0.000000405 -0.000001031 15 6 0.000000173 -0.000000374 -0.000000777 16 6 -0.000000060 -0.000000556 -0.000000443 17 6 -0.000000038 0.000000471 0.000000195 18 6 0.000000171 -0.000000424 -0.000000587 19 6 0.000000091 -0.000000571 -0.000000158 20 6 -0.000000026 0.000000500 0.000000119 21 6 -0.000000150 -0.000000957 0.000001303 22 6 0.000000202 -0.000000700 -0.000000705 23 6 -0.000000075 -0.000000057 -0.000000097 24 6 0.000000065 0.000000105 -0.000000426 25 6 -0.000000539 0.000000359 0.000001593 26 6 0.000000066 -0.000000113 -0.000000508 27 6 -0.000000073 0.000000728 -0.000000167 28 6 0.000000056 0.000000215 -0.000000326 29 6 -0.000000191 0.000001089 -0.000000107 30 6 -0.000000061 0.000000836 -0.000000144 31 6 -0.000000007 0.000001261 -0.000000083 32 1 0.000000342 -0.000000593 -0.000000857 33 1 -0.000000005 -0.000000536 0.000000546 34 1 0.000000172 -0.000000982 0.000000252 35 1 0.000000113 0.000000762 -0.000000957 36 1 0.000000170 0.000000463 -0.000001081 37 1 0.000000294 0.000000227 -0.000001544 38 1 -0.000000332 0.000000399 0.000000705 39 1 -0.000000055 0.000000959 0.000000183 40 1 0.000000155 -0.000000983 -0.000000308 41 1 -0.000000136 0.000000926 0.000000171 42 1 -0.000000074 -0.000001397 0.000001298 43 1 0.000000272 -0.000001130 -0.000000765 44 1 -0.000000475 0.000000300 0.000002252 45 1 0.000000191 -0.000000591 -0.000000657 46 1 -0.000000078 0.000000908 -0.000000137 47 1 0.000000096 0.000000053 -0.000000447 48 1 -0.000000175 0.000001567 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000984 RMS 0.000000141 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.73D-11 DEPred=-2.42D-11 R= 7.15D-01 Trust test= 7.15D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.21995753D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 -0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 -0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 -0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00311 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.300641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753664 -1.798316 2.573603 2 9 0 -3.572341 -1.095906 1.759673 3 9 0 -7.055158 -1.116409 -1.391845 4 8 0 -0.881664 0.251756 -1.296559 5 7 0 -2.100860 2.061815 0.695096 6 7 0 1.546228 -1.029835 0.246301 7 7 0 -1.783316 2.763933 -0.428292 8 7 0 -3.431116 3.812782 0.715469 9 7 0 8.647334 1.037886 -1.643450 10 6 0 -1.568007 -0.225724 -0.156623 11 6 0 -0.895569 -1.586826 0.253551 12 6 0 -1.421191 0.808183 0.996142 13 6 0 -3.056807 -0.467991 -0.479435 14 6 0 -0.814546 -2.554466 -0.941458 15 6 0 0.474557 -1.415536 0.869735 16 6 0 -3.985496 -0.887742 0.477580 17 6 0 -3.549147 -0.280417 -1.777047 18 6 0 2.658455 -1.001098 1.070196 19 6 0 -5.327566 -1.112581 0.206098 20 6 0 -4.888641 -0.493088 -2.102016 21 6 0 -3.084925 2.704291 1.356071 22 6 0 2.416300 -1.385621 2.367692 23 6 0 -5.756777 -0.905728 -1.099528 24 6 0 3.951661 -0.572754 0.506308 25 6 0 -2.611843 3.799155 -0.368155 26 6 0 5.139255 -0.614037 1.258906 27 6 0 4.010800 -0.107260 -0.819302 28 6 0 6.345904 -0.201185 0.711858 29 6 0 5.213336 0.307464 -1.376599 30 6 0 6.392700 0.264636 -0.614119 31 6 0 7.636219 0.691131 -1.182602 32 1 0 -1.540982 -2.026100 1.019289 33 1 0 -0.359506 1.019333 1.139405 34 1 0 -1.841211 0.425661 1.925557 35 1 0 -0.158881 -2.148446 -1.712432 36 1 0 -1.805015 -2.721188 -1.371807 37 1 0 -0.415313 -3.518365 -0.614466 38 1 0 -1.052804 1.212428 -1.364470 39 1 0 -2.850131 0.033506 -2.542588 40 1 0 -6.007886 -1.435805 0.984249 41 1 0 -5.258267 -0.344639 -3.109988 42 1 0 -3.504668 2.338155 2.282322 43 1 0 3.104594 -1.445410 3.197570 44 1 0 -2.617152 4.566072 -1.130060 45 1 0 5.127257 -0.977158 2.280959 46 1 0 3.098126 -0.075124 -1.402086 47 1 0 7.255172 -0.238659 1.301724 48 1 0 5.246821 0.666040 -2.399650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457599 0.000000 3 F 8.784502 4.697073 0.000000 4 O 4.674961 4.289113 6.324000 0.000000 5 N 5.155358 3.642771 6.245118 2.954563 0.000000 6 N 2.575860 5.338016 8.756419 3.149216 4.802184 7 N 6.021774 4.783948 6.616480 2.806759 1.362279 8 N 7.242200 5.020510 6.470810 4.819633 2.199063 9 N 9.388163 12.862922 15.851579 9.567661 11.047212 10 C 3.913737 2.906331 5.694552 1.413686 2.498438 11 C 2.854354 3.110388 6.392900 2.404875 3.867851 12 C 3.743289 2.972538 6.414680 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432483 2.948436 14 C 3.922589 4.126614 6.419977 2.829397 5.063889 15 C 1.768500 4.155904 7.867708 3.051562 4.330732 16 C 5.261378 1.363008 3.601369 3.752306 3.507001 17 C 6.304471 3.629593 3.624828 2.762162 3.700686 18 C 2.554217 6.269545 10.021438 4.438876 5.672144 19 C 6.561758 2.344075 2.353298 4.887273 4.552751 20 C 7.443161 4.124157 2.363614 4.154445 4.703518 21 C 6.040747 3.852527 6.157235 4.231516 1.348350 22 C 1.725421 6.026396 10.193876 5.194643 5.923439 23 C 7.528243 3.603186 1.347453 5.014510 5.039119 24 C 4.000363 7.645602 11.182514 5.224096 6.603757 25 C 7.163258 5.423267 6.704756 4.054564 2.099990 26 C 4.729097 8.739272 12.489299 6.597839 7.739337 27 C 4.998041 8.070475 11.126617 4.928780 6.659630 28 C 6.106560 10.013492 13.596017 7.515094 8.744671 29 C 6.318788 9.433651 12.350854 6.095781 7.801739 30 C 6.798241 10.333828 13.540939 7.306317 8.779776 31 C 8.226542 11.725285 14.803633 8.529970 10.010756 32 H 2.780860 2.353688 6.086644 3.314587 4.138794 33 H 3.351898 3.896316 7.469965 2.606865 2.077617 34 H 3.478421 2.310735 6.369331 3.366453 2.063602 35 H 4.396069 4.981472 6.980439 2.540933 5.224344 36 H 4.792159 3.946029 5.489966 3.113943 5.218882 37 H 3.806424 4.633754 7.103609 3.859605 5.974482 38 H 5.276014 4.629983 6.438361 0.978157 2.462050 39 H 6.520608 4.506285 4.508743 2.339889 3.893332 40 H 6.955287 2.578506 2.616222 5.859019 5.251839 41 H 8.399982 5.207719 2.603164 4.774815 5.498991 42 H 5.943790 3.474265 6.167616 4.903223 2.136897 43 H 2.457794 6.838945 11.153095 6.242421 6.757200 44 H 8.098454 6.428136 7.214916 4.653274 3.141504 45 H 4.459626 8.716012 12.724784 7.100423 7.999750 46 H 4.926662 7.452103 10.206545 3.994586 5.999511 47 H 6.805867 10.871046 14.588054 8.555682 9.653783 48 H 7.141062 9.908685 12.471226 6.240735 8.094075 6 7 8 9 10 6 N 0.000000 7 N 5.092506 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642100 12.615605 0.000000 10 C 3.241513 3.009687 4.532246 10.400027 0.000000 11 C 2.504529 4.492450 5.983154 10.077436 1.572582 12 C 3.570175 2.446447 3.625768 10.411311 1.555438 13 C 4.693644 3.474151 4.460148 11.857888 1.542539 14 C 3.050988 5.430214 7.080515 10.145194 2.570352 15 C 1.298427 4.924512 6.527893 8.895485 2.577039 16 C 5.538381 4.359465 4.739077 12.953579 2.585485 17 C 5.533391 3.769001 4.793834 12.268248 2.560015 18 C 1.384441 6.012508 7.770595 6.883894 4.468699 19 C 6.874410 5.290702 5.302376 14.259845 3.879738 20 C 6.870971 4.801310 5.348188 13.629996 3.857803 21 C 6.051683 2.209456 1.326262 12.223744 3.629638 22 C 2.320325 6.532465 7.996593 7.796693 4.857183 23 C 7.427015 5.450263 5.564823 14.544824 4.347099 24 C 2.462241 6.700516 8.589649 5.409710 5.570157 25 C 6.402052 1.327313 1.358541 11.662763 4.163412 26 C 3.756075 7.885386 9.661434 4.843463 6.865995 27 C 2.839149 6.478303 8.550108 4.846445 5.619276 28 C 4.892882 8.727891 10.568919 3.518430 7.961460 29 C 4.227275 7.475738 9.559840 3.520947 6.910807 30 C 5.089623 8.551506 10.529221 2.596307 7.988906 31 C 6.487795 9.674354 11.654753 1.164033 9.306505 32 H 3.334805 5.009854 6.144709 10.967223 2.150547 33 H 2.937439 2.743818 4.173472 9.426971 2.165717 34 H 4.051310 3.318354 3.932518 11.096044 2.198731 35 H 2.827600 5.330973 7.220697 9.365196 2.846584 36 H 4.087760 5.565721 7.049375 11.111077 2.785711 37 H 3.283496 6.432212 8.038004 10.195577 3.518495 38 H 3.791740 1.953777 4.091986 9.705718 1.947463 39 H 5.313810 3.614356 5.023485 11.576223 2.721005 40 H 7.600923 6.122097 5.853175 15.093026 4.741140 41 H 7.618092 5.378661 5.937740 14.050902 4.728057 42 H 6.403147 3.239100 2.152896 12.836415 4.033929 43 H 3.363211 7.399804 8.747851 7.766865 5.879749 44 H 7.109309 2.106054 2.153128 11.815257 5.000959 45 H 4.119026 8.312149 9.931769 5.643787 7.164707 46 H 2.457039 5.730357 7.888653 5.664870 4.831838 47 H 5.859345 9.680019 11.443540 3.498818 8.942899 48 H 4.855042 7.596725 9.742306 3.503369 7.229682 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545818 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924853 3.897259 2.497873 0.000000 16 C 3.175935 3.117809 1.398046 3.853124 4.508262 17 C 3.587689 3.661123 1.400493 3.653430 4.948145 18 C 3.693382 4.463462 5.945568 4.303654 2.231895 19 C 4.457551 4.424169 2.458007 4.874759 5.847806 20 C 4.763359 4.828571 2.447247 4.711096 6.200492 21 C 4.941914 2.548095 3.665139 6.171530 5.466206 22 C 3.934279 4.628203 6.237233 4.770224 2.452578 23 C 5.091764 5.111422 2.804633 5.212386 6.554954 24 C 4.958615 5.569063 7.078226 5.360964 3.596194 25 C 5.686907 3.496409 4.291726 6.627779 6.184759 26 C 6.194850 6.717976 8.379654 6.637365 4.749028 27 C 5.235703 5.800034 7.084963 5.411811 4.131518 28 C 7.387082 7.837563 9.481632 7.716439 5.997690 29 C 6.600337 7.063821 8.354729 6.686954 5.520033 30 C 7.569651 7.996579 9.478822 7.745894 6.328445 31 C 8.946677 9.316507 10.778628 9.055798 7.742063 32 H 1.093561 2.836908 2.640379 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160419 2.587850 34 H 2.782076 1.089290 2.839062 4.260866 3.141265 35 H 2.173296 4.203743 3.569620 1.090481 2.757895 36 H 2.180747 4.267431 2.727675 1.092715 3.453358 37 H 2.171392 4.724919 4.037389 1.093349 2.723345 38 H 3.237057 2.423141 2.761000 3.798052 3.772359 39 H 3.776796 3.894175 2.133264 3.661260 4.979681 40 H 5.166480 5.106212 3.433352 5.650711 6.483486 41 H 5.647084 5.736938 3.432412 5.415950 7.060473 42 H 5.131159 2.887205 3.962617 6.447268 5.649764 43 H 4.968757 5.514317 7.241448 5.806997 3.512379 44 H 6.537307 4.480266 5.094938 7.347586 7.024064 45 H 6.384083 6.907993 8.652048 6.940958 4.881736 46 H 4.579954 5.191912 6.236091 4.654924 3.720348 47 H 8.327713 8.744629 10.467189 8.689947 6.895535 48 H 7.060017 7.484249 8.597877 7.016990 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671292 6.867350 0.000000 19 C 1.387590 2.790723 8.033407 0.000000 20 C 2.761474 1.394661 8.202418 2.429777 0.000000 21 C 3.805979 4.352058 6.840910 4.573881 5.043311 22 C 6.693535 7.347577 1.374770 8.044533 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943457 7.846100 1.474391 9.299763 9.217410 25 C 4.956732 4.416608 7.272368 5.641815 5.158820 26 C 9.162231 9.209595 2.517896 10.531444 10.576821 27 C 8.138293 7.622339 2.489575 9.448132 8.999681 28 C 10.356837 10.203576 3.790191 11.719912 11.585254 29 C 9.459652 8.791306 3.771811 10.753236 10.159579 30 C 10.498892 10.024460 4.287608 11.829375 11.404238 31 C 11.845392 11.243206 5.719867 13.162128 12.614271 32 H 2.750447 3.860004 4.323019 3.979198 4.826954 33 H 4.150030 4.513186 3.632495 5.486141 5.771246 34 H 2.901659 4.138220 4.797320 4.180598 5.133446 35 H 4.585686 3.871384 4.122718 5.609731 5.026194 36 H 3.396506 3.027140 5.370722 4.181599 3.873808 37 H 4.567160 4.653688 4.315410 5.530945 5.601408 38 H 4.050253 2.937777 4.959913 5.113311 4.262207 39 H 3.355468 1.083154 6.668368 3.873819 2.151029 40 H 2.155724 3.873639 8.677662 1.082972 3.415620 41 H 3.845198 2.168397 8.976601 3.404551 1.083821 42 H 3.727559 4.830877 7.113646 4.420548 5.399420 43 H 7.614376 8.389058 2.218597 8.953268 9.637652 44 H 5.848158 4.977515 7.979131 6.432633 5.630227 45 H 9.289911 9.603794 2.749819 10.659584 10.943629 46 H 7.373683 6.661004 2.676362 8.640304 8.028265 47 H 11.289515 11.234495 4.665268 12.660547 12.614372 48 H 9.794303 8.868622 4.638838 11.034993 10.205869 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118691 8.891068 0.000000 24 C 7.808628 2.546142 9.845981 0.000000 25 C 2.096543 7.723276 5.706263 7.934600 0.000000 26 C 8.868928 3.039611 11.152167 1.406588 9.066594 27 C 7.936396 3.785970 9.804164 1.406209 7.702143 28 C 9.889254 4.425659 12.257748 2.431607 9.869670 29 C 9.059437 4.970881 11.040470 2.431449 8.627995 30 C 9.982933 5.237013 12.215366 2.813405 9.676524 31 C 11.200027 6.645679 13.488114 4.245679 10.739922 32 H 4.987362 4.229479 4.849489 5.704778 6.083202 33 H 3.211532 3.872672 6.152171 4.639150 3.882418 34 H 2.657686 4.647862 5.124002 6.047187 4.151560 35 H 6.444106 4.884759 5.766840 4.929723 6.572524 36 H 6.206070 5.795437 4.357345 6.425138 6.646290 37 H 7.052042 4.632483 5.965936 5.385463 7.644051 38 H 3.708977 5.719578 5.165670 5.633059 3.180315 39 H 4.731570 7.338942 3.378339 7.478482 4.354888 40 H 5.081569 8.537174 2.164755 10.008290 6.384898 41 H 5.827956 9.486179 2.145993 9.897091 5.629585 42 H 1.080824 6.995117 5.199200 8.199053 3.155422 43 H 7.676020 1.079824 9.863073 2.953293 8.538004 44 H 3.141001 8.543567 6.308627 8.499090 1.081058 45 H 9.047012 2.742928 11.397149 2.166785 9.472310 46 H 7.318654 4.048891 8.898918 2.148982 6.977306 47 H 10.750885 5.085912 13.248465 3.414307 10.791220 48 H 9.363648 5.911743 11.191065 3.414182 8.700689 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730025 2.459700 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737469 4.919890 6.828981 6.155778 7.016887 34 H 7.088886 6.485699 8.300292 7.790047 8.618188 35 H 6.265262 4.727616 7.209801 5.916502 7.067706 36 H 7.719044 6.400124 8.782344 7.643953 8.757384 37 H 6.542008 5.591785 7.647017 6.848321 7.788461 38 H 6.968477 5.261070 7.813470 6.331162 7.543001 39 H 8.871357 7.075444 9.757744 8.151938 9.444699 40 H 11.180765 10.266056 12.418318 11.598639 12.618273 41 H 11.281324 9.550873 12.218178 10.634112 11.930867 42 H 9.191313 8.490135 10.293123 9.670316 10.518876 43 H 2.930775 4.329794 4.270005 5.333139 5.316471 44 H 9.628215 8.115808 10.317740 8.917010 9.997298 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877205 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411856 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332530 3.268788 0.000000 34 H 9.977615 2.631082 1.779306 0.000000 35 H 8.313092 3.063898 4.267089 4.763531 0.000000 36 H 10.040749 2.504037 4.731509 4.558133 1.775899 37 H 9.103285 2.482568 4.865170 4.903085 1.774250 38 H 8.706546 4.050764 2.605251 3.473451 3.495090 39 H 10.594602 4.317733 4.553255 4.597393 3.562711 40 H 13.977865 4.505874 6.160842 4.659646 6.480032 41 H 13.078815 5.804864 6.626885 6.134032 5.586647 42 H 11.782944 4.949549 3.596887 2.559689 6.876187 43 H 6.654798 5.163670 4.723451 5.438742 5.937394 44 H 10.961275 7.016735 4.777739 5.204025 7.174051 45 H 4.590679 6.867133 5.949260 7.117146 6.727730 46 H 4.607560 5.584863 4.428569 5.976708 3.873380 47 H 2.679847 8.980371 7.719600 9.141919 8.228038 48 H 2.681615 8.062942 6.639324 8.306948 6.133124 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832111 0.000000 39 H 3.170385 4.718239 2.451164 0.000000 40 H 4.986716 6.178173 6.089537 4.956700 0.000000 41 H 4.538084 6.305107 4.812194 2.502809 4.302947 42 H 6.468263 7.227332 4.536297 5.386982 4.711037 43 H 6.827230 5.587352 6.720138 8.402104 9.377429 44 H 7.336359 8.394763 3.707972 4.753279 7.210403 45 H 8.027499 6.749911 7.501773 9.376928 11.219770 46 H 5.571657 4.982018 4.346196 6.057583 9.511336 47 H 9.767176 8.559474 8.845152 10.815266 13.320761 48 H 7.890385 7.263324 6.407449 8.122879 11.938884 41 42 43 44 45 41 H 0.000000 42 H 6.272918 0.000000 43 H 10.532541 7.670423 0.000000 44 H 5.916983 4.170809 9.359736 0.000000 45 H 11.718426 9.246699 2.269493 10.116240 0.000000 46 H 8.533397 7.936981 4.799433 7.367434 4.300682 47 H 13.268783 11.107462 4.719934 11.245523 2.456075 48 H 10.577472 10.065058 6.354229 8.869282 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693680 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3059628902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.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= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3494. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000242 -0.000000979 -0.000000850 2 9 0.000000458 -0.000001000 -0.000000651 3 9 -0.000000119 -0.000000038 -0.000000142 4 8 0.000000217 0.000000853 0.000000078 5 7 -0.000000449 -0.000000146 0.000000835 6 7 0.000000158 -0.000000030 -0.000000531 7 7 0.000000079 -0.000000170 0.000000997 8 7 -0.000000536 -0.000000741 0.000002187 9 7 -0.000000167 0.000001516 0.000000065 10 6 -0.000000107 -0.000000124 -0.000000084 11 6 0.000000123 -0.000000152 -0.000000587 12 6 -0.000000058 -0.000000732 0.000000431 13 6 -0.000000179 -0.000000091 0.000000312 14 6 0.000000099 0.000000296 -0.000001105 15 6 0.000000147 -0.000000339 -0.000000453 16 6 0.000000281 -0.000000601 0.000000184 17 6 -0.000000107 0.000000494 -0.000000012 18 6 0.000000106 -0.000000065 -0.000000524 19 6 0.000000135 -0.000000571 -0.000000209 20 6 -0.000000100 0.000000527 0.000000009 21 6 -0.000000222 -0.000000791 0.000001561 22 6 0.000000273 -0.000001017 -0.000000712 23 6 0.000000089 0.000000013 -0.000000047 24 6 0.000000074 0.000000140 -0.000000409 25 6 -0.000000183 -0.000000511 0.000002181 26 6 0.000000135 -0.000000116 -0.000000478 27 6 -0.000000009 0.000000715 -0.000000241 28 6 0.000000049 0.000000272 -0.000000410 29 6 -0.000000036 0.000001082 -0.000000077 30 6 -0.000000077 0.000000852 -0.000000183 31 6 -0.000000240 0.000001171 0.000000008 32 1 0.000000087 -0.000000606 -0.000000727 33 1 -0.000000070 -0.000000566 0.000000495 34 1 -0.000000071 -0.000001100 0.000000410 35 1 0.000000080 0.000000750 -0.000000882 36 1 0.000000160 0.000000450 -0.000001107 37 1 0.000000256 0.000000253 -0.000001505 38 1 -0.000000031 0.000000650 0.000000572 39 1 -0.000000238 0.000000819 0.000000226 40 1 0.000000182 -0.000000985 -0.000000290 41 1 -0.000000138 0.000000941 0.000000136 42 1 -0.000000116 -0.000001300 0.000001242 43 1 0.000000296 -0.000001213 -0.000000769 44 1 -0.000000473 0.000000250 0.000002225 45 1 0.000000202 -0.000000555 -0.000000672 46 1 -0.000000066 0.000000903 -0.000000162 47 1 0.000000068 0.000000065 -0.000000423 48 1 -0.000000203 0.000001528 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002225 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001061 RMS 0.000000152 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 1.96D-11 DEPred=-2.30D-11 R=-8.50D-01 Trust test=-8.50D-01 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00146 0.00242 0.00318 0.00479 0.00600 Eigenvalues --- 0.00726 0.00959 0.01212 0.01416 0.01458 Eigenvalues --- 0.01750 0.01825 0.01915 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02129 0.02132 Eigenvalues --- 0.02143 0.02151 0.02162 0.02191 0.02202 Eigenvalues --- 0.02204 0.02228 0.02233 0.02260 0.02381 Eigenvalues --- 0.02445 0.02600 0.02860 0.03033 0.03808 Eigenvalues --- 0.04745 0.04897 0.05198 0.05527 0.05605 Eigenvalues --- 0.05616 0.05833 0.05925 0.06368 0.07165 Eigenvalues --- 0.07942 0.08083 0.08259 0.09412 0.12334 Eigenvalues --- 0.14092 0.15165 0.15274 0.15964 0.15994 Eigenvalues --- 0.16002 0.16006 0.16009 0.16011 0.16017 Eigenvalues --- 0.16020 0.16090 0.16117 0.16340 0.17308 Eigenvalues --- 0.18178 0.18733 0.20234 0.20710 0.21960 Eigenvalues --- 0.22370 0.22725 0.23041 0.23953 0.24077 Eigenvalues --- 0.24205 0.24454 0.24828 0.24950 0.25034 Eigenvalues --- 0.25232 0.25607 0.25759 0.26190 0.26464 Eigenvalues --- 0.26897 0.27565 0.28310 0.29194 0.30642 Eigenvalues --- 0.31668 0.31988 0.33035 0.34290 0.34439 Eigenvalues --- 0.34535 0.34666 0.34731 0.34862 0.35198 Eigenvalues --- 0.35288 0.35438 0.35498 0.35534 0.35570 Eigenvalues --- 0.35646 0.35714 0.35776 0.36009 0.36118 Eigenvalues --- 0.36205 0.40501 0.40972 0.41844 0.41988 Eigenvalues --- 0.42494 0.42976 0.43981 0.44550 0.45451 Eigenvalues --- 0.45689 0.46165 0.46656 0.46911 0.47138 Eigenvalues --- 0.47285 0.48050 0.49114 0.49574 0.50836 Eigenvalues --- 0.51425 0.53103 0.53627 0.54836 0.59391 Eigenvalues --- 0.62484 0.63809 1.25589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.58747927D-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= 1.45795139D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00001 0.00001 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 -0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 -0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 -0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04033 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21019 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 -0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 -0.00000 0.00000 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2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13412 0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 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3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.916926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753659 -1.798321 2.573588 2 9 0 -3.572313 -1.095913 1.759666 3 9 0 -7.055163 -1.116410 -1.391817 4 8 0 -0.881663 0.251777 -1.296569 5 7 0 -2.100870 2.061814 0.695100 6 7 0 1.546232 -1.029828 0.246293 7 7 0 -1.783334 2.763937 -0.428287 8 7 0 -3.431138 3.812770 0.715486 9 7 0 8.647353 1.037860 -1.643437 10 6 0 -1.568005 -0.225714 -0.156635 11 6 0 -0.895566 -1.586817 0.253533 12 6 0 -1.421192 0.808185 0.996137 13 6 0 -3.056806 -0.467983 -0.479441 14 6 0 -0.814543 -2.554452 -0.941480 15 6 0 0.474558 -1.415530 0.869721 16 6 0 -3.985484 -0.887743 0.477580 17 6 0 -3.549158 -0.280404 -1.777048 18 6 0 2.658457 -1.001097 1.070191 19 6 0 -5.327556 -1.112586 0.206110 20 6 0 -4.888655 -0.493077 -2.102005 21 6 0 -3.084936 2.704280 1.356083 22 6 0 2.416298 -1.385631 2.367683 23 6 0 -5.756780 -0.905726 -1.099511 24 6 0 3.951666 -0.572755 0.506308 25 6 0 -2.611870 3.799152 -0.368142 26 6 0 5.139248 -0.613989 1.258929 27 6 0 4.010820 -0.107313 -0.819319 28 6 0 6.345900 -0.201144 0.711884 29 6 0 5.213360 0.307404 -1.376613 30 6 0 6.392712 0.264622 -0.614113 31 6 0 7.636235 0.691110 -1.182592 32 1 0 -1.540982 -2.026094 1.019268 33 1 0 -0.359508 1.019340 1.139399 34 1 0 -1.841209 0.425654 1.925550 35 1 0 -0.158874 -2.148432 -1.712450 36 1 0 -1.805012 -2.721169 -1.371832 37 1 0 -0.415314 -3.518354 -0.614490 38 1 0 -1.052802 1.212449 -1.364472 39 1 0 -2.850151 0.033525 -2.542593 40 1 0 -6.007867 -1.435817 0.984266 41 1 0 -5.258290 -0.344625 -3.109973 42 1 0 -3.504672 2.338138 2.282334 43 1 0 3.104590 -1.445434 3.197561 44 1 0 -2.617188 4.566071 -1.130044 45 1 0 5.127238 -0.977064 2.280998 46 1 0 3.098155 -0.075211 -1.402119 47 1 0 7.255159 -0.238580 1.301766 48 1 0 5.246857 0.665939 -2.399678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457565 0.000000 3 F 8.784483 4.697074 0.000000 4 O 4.674965 4.289107 6.324010 0.000000 5 N 5.155356 3.642758 6.245107 2.954563 0.000000 6 N 2.575860 5.337993 8.756420 3.149224 4.802190 7 N 6.021776 4.783934 6.616469 2.806755 1.362279 8 N 7.242197 5.020499 6.470789 4.819633 2.199063 9 N 9.388164 12.862905 15.851599 9.567674 11.047240 10 C 3.913737 2.906322 5.694551 1.413687 2.498436 11 C 2.854354 3.110369 6.392894 2.404878 3.867848 12 C 3.743287 2.972522 6.414673 2.420162 1.457454 13 C 5.060675 2.381941 4.152078 2.432488 2.948429 14 C 3.922588 4.126600 6.419977 2.829402 5.063887 15 C 1.768499 4.155878 7.867701 3.051567 4.330733 16 C 5.261357 1.363008 3.601370 3.752308 3.506989 17 C 6.304470 3.629592 3.624829 2.762173 3.700681 18 C 2.554217 6.269518 10.021436 4.438884 5.672152 19 C 6.561735 2.344076 2.353298 4.887278 4.552739 20 C 7.443154 4.124157 2.363614 4.154457 4.703511 21 C 6.040741 3.852516 6.157218 4.231518 1.348350 22 C 1.725421 6.026366 10.193865 5.194651 5.923446 23 C 7.528226 3.603187 1.347453 5.014519 5.039107 24 C 4.000363 7.645578 11.182518 5.224107 6.603770 25 C 7.163258 5.423254 6.704739 4.054561 2.099988 26 C 4.729097 8.739238 12.489297 6.597840 7.739324 27 C 4.998042 8.070465 11.126635 4.928804 6.659679 28 C 6.106560 10.013462 13.596020 7.515098 8.744666 29 C 6.318789 9.433642 12.350876 6.095803 7.801789 30 C 6.798241 10.333809 13.540953 7.306329 8.779799 31 C 8.226543 11.725267 14.803651 8.529982 10.010782 32 H 2.780858 2.353664 6.086628 3.314588 4.138786 33 H 3.351903 3.896298 7.469958 2.606864 2.077618 34 H 3.478413 2.310715 6.369317 3.366454 2.063602 35 H 4.396068 4.981461 6.980449 2.540941 5.224348 36 H 4.792159 3.946023 5.489967 3.113944 5.218877 37 H 3.806423 4.633733 7.103602 3.859611 5.974479 38 H 5.276017 4.629980 6.438375 0.978157 2.462053 39 H 6.520615 4.506283 4.508743 2.339905 3.893332 40 H 6.955256 2.578508 2.616222 5.859022 5.251825 41 H 8.399978 5.207719 2.603165 4.774829 5.498985 42 H 5.943779 3.474257 6.167599 4.903226 2.136897 43 H 2.457793 6.838914 11.153082 6.242431 6.757212 44 H 8.098456 6.428122 7.214897 4.653269 3.141502 45 H 4.459626 8.715968 12.724774 7.100418 7.999712 46 H 4.926664 7.452105 10.206570 3.994624 5.999589 47 H 6.805867 10.871009 14.588053 8.555681 9.653762 48 H 7.141063 9.908684 12.471257 6.240764 8.094146 6 7 8 9 10 6 N 0.000000 7 N 5.092517 0.000000 8 N 6.960252 2.263520 0.000000 9 N 7.633631 10.642141 12.615648 0.000000 10 C 3.241516 3.009680 4.532242 10.400035 0.000000 11 C 2.504530 4.492446 5.983148 10.077437 1.572582 12 C 3.570177 2.446446 3.625767 10.411325 1.555437 13 C 4.693647 3.474140 4.460137 11.857899 1.542538 14 C 3.050990 5.430211 7.080511 10.145192 2.570352 15 C 1.298427 4.924515 6.527892 8.895485 2.577040 16 C 5.538372 4.359452 4.739063 12.953580 2.585482 17 C 5.533402 3.768992 4.793822 12.268274 2.560018 18 C 1.384441 6.012522 7.770605 6.883894 4.468702 19 C 6.874403 5.290689 5.302357 14.259849 3.879735 20 C 6.870980 4.801300 5.348171 13.630024 3.857805 21 C 6.051687 2.209457 1.326262 12.223775 3.629636 22 C 2.320325 6.532478 7.996601 7.796694 4.857186 23 C 7.427016 5.450251 5.564803 14.544841 4.347098 24 C 2.462242 6.700538 8.589667 5.409710 5.570162 25 C 6.402062 1.327313 1.358541 11.662813 4.163404 26 C 3.756077 7.885381 9.661420 4.843463 6.865991 27 C 2.839147 6.478365 8.550171 4.846445 5.619294 28 C 4.892883 8.727895 10.568916 3.518430 7.961459 29 C 4.227274 7.475802 9.559907 3.520947 6.910823 30 C 5.089623 8.551540 10.529255 2.596307 7.988913 31 C 6.487794 9.674393 11.654793 1.164033 9.306514 32 H 3.334805 5.009845 6.144697 10.967223 2.150545 33 H 2.937443 2.743819 4.173472 9.426986 2.165717 34 H 4.051307 3.318353 3.932517 11.096053 2.198730 35 H 2.827602 5.330977 7.220700 9.365193 2.846586 36 H 4.087762 5.565711 7.049365 11.111075 2.785709 37 H 3.283500 6.432210 8.037998 10.195575 3.518494 38 H 3.791747 1.953774 4.091989 9.705735 1.947464 39 H 5.313830 3.614351 5.023477 11.576258 2.721011 40 H 7.600911 6.122084 5.853157 15.093023 4.741136 41 H 7.618107 5.378653 5.937723 14.050939 4.728059 42 H 6.403147 3.239101 2.152896 12.836437 4.033930 43 H 3.363211 7.399823 8.747866 7.766867 5.879753 44 H 7.109322 2.106053 2.153127 11.815317 5.000951 45 H 4.119030 8.312119 9.931724 5.643786 7.164696 46 H 2.457035 5.730450 7.888747 5.664870 4.831867 47 H 5.859347 9.680008 11.443518 3.498818 8.942892 48 H 4.855040 7.596813 9.742401 3.503369 7.229705 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541652 2.545813 0.000000 14 C 1.539786 3.928067 3.097512 0.000000 15 C 1.512041 2.924851 3.897257 2.497874 0.000000 16 C 3.175924 3.117798 1.398045 3.853118 4.508249 17 C 3.587690 3.661123 1.400493 3.653435 4.948150 18 C 3.693383 4.463464 5.945569 4.303656 2.231895 19 C 4.457541 4.424159 2.458007 4.874754 5.847793 20 C 4.763358 4.828568 2.447246 4.711101 6.200494 21 C 4.941909 2.548094 3.665132 6.171527 5.466204 22 C 3.934279 4.628206 6.237231 4.770224 2.452578 23 C 5.091759 5.111414 2.804633 5.212386 6.554948 24 C 4.958616 5.569069 7.078231 5.360966 3.596195 25 C 5.686901 3.496407 4.291712 6.627774 6.184760 26 C 6.194853 6.717962 8.379651 6.637381 4.749030 27 C 5.235702 5.800066 7.084980 5.411797 4.131518 28 C 7.387084 7.837554 9.481631 7.716451 5.997691 29 C 6.600336 7.063852 8.354746 6.686941 5.520033 30 C 7.569652 7.996590 9.478831 7.745894 6.328445 31 C 8.946678 9.316520 10.778638 9.055797 7.742063 32 H 1.093561 2.836903 2.640371 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160421 2.587853 34 H 2.782071 1.089290 2.839057 4.260861 3.141259 35 H 2.173296 4.203745 3.569626 1.090481 2.757896 36 H 2.180747 4.267427 2.727673 1.092715 3.453360 37 H 2.171391 4.724917 4.037385 1.093349 2.723348 38 H 3.237059 2.423142 2.761008 3.798057 3.772363 39 H 3.776802 3.894180 2.133264 3.661269 4.979693 40 H 5.166467 5.106199 3.433351 5.650704 6.483468 41 H 5.647085 5.736936 3.432412 5.415957 7.060478 42 H 5.131154 2.887205 3.962613 6.447264 5.649759 43 H 4.968757 5.514324 7.241447 5.806995 3.512378 44 H 6.537300 4.480264 5.094923 7.347580 7.024066 45 H 6.384088 6.907960 8.652038 6.940986 4.881740 46 H 4.579951 5.191967 6.236117 4.654893 3.720346 47 H 8.327716 8.744609 10.467184 8.689966 6.895536 48 H 7.060014 7.484295 8.597901 7.016967 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671280 6.867360 0.000000 19 C 1.387590 2.790724 8.033396 0.000000 20 C 2.761474 1.394661 8.202426 2.429778 0.000000 21 C 3.805967 4.352051 6.840914 4.573866 5.043299 22 C 6.693519 7.347583 1.374771 8.044515 8.610290 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943449 7.846116 1.474391 9.299757 9.217424 25 C 4.956717 4.416594 7.272382 5.641798 5.158805 26 C 9.162215 9.209605 2.517896 10.531429 10.576830 27 C 8.138298 7.622366 2.489575 9.448139 8.999708 28 C 10.356825 10.203589 3.790191 11.719902 11.585267 29 C 9.459659 8.791336 3.771811 10.753245 10.159609 30 C 10.498890 10.024482 4.287608 11.829376 11.404261 31 C 11.845392 11.243230 5.719867 13.162131 12.614297 32 H 2.750429 3.859998 4.323019 3.979179 4.826945 33 H 4.150020 4.513187 3.632501 5.486131 5.771245 34 H 2.901645 4.138217 4.797316 4.180582 5.133439 35 H 4.585686 3.871398 4.122720 5.609734 5.026209 36 H 3.396504 3.027141 5.370724 4.181598 3.873810 37 H 4.567148 4.653690 4.315414 5.530933 5.601408 38 H 4.050258 2.937792 4.959920 5.113319 4.262223 39 H 3.355468 1.083154 6.668389 3.873819 2.151029 40 H 2.155724 3.873639 8.677645 1.082972 3.415620 41 H 3.845198 2.168398 8.976614 3.404551 1.083821 42 H 3.727550 4.830872 7.113645 4.420532 5.399409 43 H 7.614359 8.389064 2.218597 8.953248 9.637653 44 H 5.848142 4.977499 7.979149 6.432615 5.630208 45 H 9.289887 9.603797 2.749821 10.659561 10.943631 46 H 7.373698 6.661039 2.676363 8.640321 8.028299 47 H 11.289497 11.234505 4.665269 12.660531 12.614382 48 H 9.794318 8.868658 4.638838 11.035011 10.205906 21 22 23 24 25 21 C 0.000000 22 C 6.929233 0.000000 23 C 5.118675 8.891059 0.000000 24 C 7.808639 2.546142 9.845986 0.000000 25 C 2.096542 7.723288 5.706246 7.934623 0.000000 26 C 8.868909 3.039610 11.152164 1.406588 9.066587 27 C 7.936446 3.785972 9.804181 1.406209 7.702211 28 C 9.889244 4.425659 12.257750 2.431607 9.869674 29 C 9.059490 4.970883 11.040491 2.431450 8.628067 30 C 9.982956 5.237014 12.215378 2.813406 9.676564 31 C 11.200055 6.645680 13.488129 4.245679 10.739968 32 H 4.987352 4.229477 4.849474 5.704778 6.083190 33 H 3.211531 3.872682 6.152165 4.639158 3.882418 34 H 2.657685 4.647859 5.123989 6.047186 4.151558 35 H 6.444109 4.884758 5.766850 4.929724 6.572527 36 H 6.206064 5.795437 4.357346 6.425140 6.646278 37 H 7.052036 4.632482 5.965929 5.385467 7.644046 38 H 3.708982 5.719585 5.165683 5.633069 3.180314 39 H 4.731568 7.338958 3.378339 7.478508 4.354878 40 H 5.081553 8.537149 2.164755 10.008277 6.384881 41 H 5.827945 9.486185 2.145993 9.897112 5.629571 42 H 1.080824 6.995114 5.199185 8.199058 3.155421 43 H 7.676028 1.079824 9.863062 2.953294 8.538023 44 H 3.141000 8.543584 6.308608 8.499119 1.081058 45 H 9.046964 2.742925 11.397139 2.166785 9.472274 46 H 7.318734 4.048894 8.898944 2.148982 6.977406 47 H 10.750857 5.085910 13.248462 3.414307 10.791206 48 H 9.363725 5.911746 11.191094 3.414182 8.700790 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737453 4.919928 6.828971 6.155813 7.016899 34 H 7.088866 6.485723 8.300278 7.790071 8.618194 35 H 6.265277 4.727600 7.209813 5.916487 7.067705 36 H 7.719058 6.400110 8.782355 7.643940 8.757383 37 H 6.542033 5.591764 7.647036 6.848301 7.788461 38 H 6.968471 5.261105 7.813468 6.331196 7.543016 39 H 8.871377 7.075481 9.757768 8.151977 9.444731 40 H 11.180743 10.266057 12.418300 11.598642 12.618267 41 H 11.281341 9.550906 12.218200 10.634149 11.930899 42 H 9.191288 8.490177 10.293107 9.670360 10.518892 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628215 8.115883 10.317751 8.917092 9.997347 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332544 3.268788 0.000000 34 H 9.977623 2.631074 1.779307 0.000000 35 H 8.313091 3.063898 4.267092 4.763529 0.000000 36 H 10.040747 2.504037 4.731508 4.558129 1.775899 37 H 9.103284 2.482566 4.865172 4.903078 1.774250 38 H 8.706563 4.050765 2.605248 3.473453 3.495099 39 H 10.594636 4.317732 4.553262 4.597394 3.562730 40 H 13.977861 4.505853 6.160829 4.659628 6.480032 41 H 13.078850 5.804855 6.626887 6.134025 5.586666 42 H 11.782964 4.949539 3.596886 2.559688 6.876189 43 H 6.654800 5.163668 4.723464 5.438741 5.937391 44 H 10.961330 7.016722 4.777739 5.204023 7.174054 45 H 4.590678 6.867138 5.949223 7.117107 6.727757 46 H 4.607560 5.584859 4.428633 5.976752 3.873343 47 H 2.679847 8.980373 7.719578 9.141893 8.228057 48 H 2.681615 8.062939 6.639374 8.306985 6.133098 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832117 0.000000 39 H 3.170385 4.718247 2.451183 0.000000 40 H 4.986714 6.178157 6.089545 4.956700 0.000000 41 H 4.538087 6.305109 4.812212 2.502809 4.302947 42 H 6.468259 7.227325 4.536302 5.386981 4.711020 43 H 6.827228 5.587348 6.720148 8.402121 9.377401 44 H 7.336345 8.394758 3.707970 4.753266 7.210386 45 H 8.027525 6.749955 7.501754 9.376943 11.219738 46 H 5.571630 4.981973 4.346255 6.057627 9.511347 47 H 9.767193 8.559504 8.845141 10.815287 13.320737 48 H 7.890362 7.263290 6.407497 8.122924 11.938897 41 42 43 44 45 41 H 0.000000 42 H 6.272908 0.000000 43 H 10.532546 7.670424 0.000000 44 H 5.916964 4.170808 9.359760 0.000000 45 H 11.718436 9.246645 2.269485 10.116209 0.000000 46 H 8.533436 7.937052 4.799438 7.367542 4.300682 47 H 13.268802 11.107428 4.719932 11.245515 2.456074 48 H 10.577517 10.065125 6.354234 8.869397 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693693 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064870111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000326 -0.000001224 -0.000000753 2 9 -0.000000121 -0.000001242 0.000000126 3 9 0.000000172 0.000000032 -0.000000056 4 8 -0.000000432 0.000000131 0.000000344 5 7 0.000000156 -0.000000906 0.000001346 6 7 0.000000020 0.000000088 -0.000000475 7 7 -0.000000667 0.000000252 0.000001816 8 7 -0.000000074 -0.000000523 0.000001686 9 7 -0.000000210 0.000001505 0.000000077 10 6 0.000000121 -0.000000007 0.000000120 11 6 0.000000181 -0.000000257 -0.000000676 12 6 -0.000000004 -0.000000410 0.000000536 13 6 0.000000203 -0.000000028 -0.000000349 14 6 0.000000250 0.000000415 -0.000001028 15 6 0.000000189 -0.000000368 -0.000000811 16 6 -0.000000092 -0.000000543 -0.000000514 17 6 -0.000000035 0.000000469 0.000000219 18 6 0.000000158 -0.000000450 -0.000000585 19 6 0.000000074 -0.000000572 -0.000000164 20 6 -0.000000034 0.000000495 0.000000132 21 6 -0.000000133 -0.000000995 0.000001278 22 6 0.000000199 -0.000000687 -0.000000692 23 6 -0.000000071 -0.000000059 -0.000000099 24 6 0.000000069 0.000000102 -0.000000424 25 6 -0.000000554 0.000000418 0.000001554 26 6 0.000000080 -0.000000110 -0.000000514 27 6 -0.000000079 0.000000735 -0.000000173 28 6 0.000000048 0.000000212 -0.000000327 29 6 -0.000000186 0.000001090 -0.000000104 30 6 -0.000000056 0.000000835 -0.000000139 31 6 0.000000005 0.000001266 -0.000000089 32 1 0.000000369 -0.000000597 -0.000000865 33 1 -0.000000006 -0.000000536 0.000000550 34 1 0.000000189 -0.000000971 0.000000242 35 1 0.000000113 0.000000761 -0.000000960 36 1 0.000000171 0.000000463 -0.000001080 37 1 0.000000296 0.000000222 -0.000001548 38 1 -0.000000356 0.000000372 0.000000725 39 1 -0.000000040 0.000000969 0.000000179 40 1 0.000000155 -0.000000983 -0.000000309 41 1 -0.000000135 0.000000924 0.000000177 42 1 -0.000000080 -0.000001403 0.000001315 43 1 0.000000271 -0.000001125 -0.000000766 44 1 -0.000000475 0.000000302 0.000002256 45 1 0.000000190 -0.000000597 -0.000000653 46 1 -0.000000082 0.000000911 -0.000000137 47 1 0.000000093 0.000000050 -0.000000451 48 1 -0.000000174 0.000001573 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001141 RMS 0.000000164 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 263 DE= -3.05D-11 DEPred=-2.92D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.02776569D-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= 1.68653469D-03 Quartic linear search produced a step of -0.23021. Iteration 1 RMS(Cart)= 0.00002963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 -0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 -0.00000 -0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 -0.00000 -0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 -0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 -0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 -0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 -0.00000 0.00000 0.00000 2.65807 R41 2.65735 -0.00000 -0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 -0.00000 0.00000 -0.00000 1.55613 A2 1.87838 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.377416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798358 2.573579 2 9 0 -3.572328 -1.095916 1.759669 3 9 0 -7.055167 -1.116392 -1.391825 4 8 0 -0.881669 0.251768 -1.296567 5 7 0 -2.100857 2.061812 0.695108 6 7 0 1.546228 -1.029830 0.246293 7 7 0 -1.783319 2.763936 -0.428278 8 7 0 -3.431114 3.812777 0.715498 9 7 0 8.647342 1.037880 -1.643439 10 6 0 -1.568007 -0.225721 -0.156631 11 6 0 -0.895569 -1.586826 0.253531 12 6 0 -1.421186 0.808177 0.996142 13 6 0 -3.056809 -0.467984 -0.479436 14 6 0 -0.814546 -2.554455 -0.941488 15 6 0 0.474557 -1.415543 0.869718 16 6 0 -3.985492 -0.887742 0.477581 17 6 0 -3.549157 -0.280400 -1.777044 18 6 0 2.658455 -1.001107 1.070188 19 6 0 -5.327564 -1.112578 0.206106 20 6 0 -4.888654 -0.493067 -2.102006 21 6 0 -3.084919 2.704282 1.356092 22 6 0 2.416300 -1.385659 2.367676 23 6 0 -5.756783 -0.905715 -1.099515 24 6 0 3.951661 -0.572755 0.506307 25 6 0 -2.611848 3.799157 -0.368130 26 6 0 5.139235 -0.613933 1.258945 27 6 0 4.010823 -0.107360 -0.819337 28 6 0 6.345885 -0.201084 0.711899 29 6 0 5.213361 0.307362 -1.376631 30 6 0 6.392704 0.264633 -0.614114 31 6 0 7.636226 0.691127 -1.182594 32 1 0 -1.540983 -2.026108 1.019264 33 1 0 -0.359501 1.019327 1.139401 34 1 0 -1.841203 0.425648 1.925555 35 1 0 -0.158876 -2.148431 -1.712455 36 1 0 -1.805014 -2.721167 -1.371842 37 1 0 -0.415319 -3.518359 -0.614504 38 1 0 -1.052805 1.212441 -1.364467 39 1 0 -2.850146 0.033528 -2.542587 40 1 0 -6.007879 -1.435808 0.984259 41 1 0 -5.258286 -0.344610 -3.109974 42 1 0 -3.504657 2.338141 2.282343 43 1 0 3.104595 -1.445477 3.197550 44 1 0 -2.617161 4.566078 -1.130030 45 1 0 5.127219 -0.976964 2.281030 46 1 0 3.098165 -0.075298 -1.402149 47 1 0 7.255137 -0.238476 1.301796 48 1 0 5.246863 0.665861 -2.399708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457586 0.000000 3 F 8.784493 4.697073 0.000000 4 O 4.674970 4.289112 6.324003 0.000000 5 N 5.155371 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338005 8.756421 3.149221 4.802178 7 N 6.021789 4.783945 6.616475 2.806757 1.362279 8 N 7.242213 5.020508 6.470802 4.819633 2.199063 9 N 9.388165 12.862915 15.851592 9.567671 11.047217 10 C 3.913743 2.906329 5.694552 1.413687 2.498438 11 C 2.854353 3.110384 6.392898 2.404875 3.867851 12 C 3.743301 2.972534 6.414678 2.420161 1.457454 13 C 5.060681 2.381943 4.152078 2.432484 2.948434 14 C 3.922583 4.126615 6.419982 2.829394 5.063888 15 C 1.768499 4.155894 7.867706 3.051567 4.330733 16 C 5.261370 1.363008 3.601369 3.752306 3.506998 17 C 6.304472 3.629593 3.624828 2.762164 3.700684 18 C 2.554217 6.269532 10.021439 4.438885 5.672143 19 C 6.561748 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703515 21 C 6.040758 3.852525 6.157229 4.231517 1.348350 22 C 1.725421 6.026383 10.193872 5.194654 5.923449 23 C 7.528236 3.603187 1.347453 5.014512 5.039115 24 C 4.000363 7.645589 11.182518 5.224105 6.603754 25 C 7.163273 5.423264 6.704749 4.054563 2.099989 26 C 4.729097 8.739243 12.489294 6.597830 7.739280 27 C 4.998043 8.070483 11.126635 4.928813 6.659690 28 C 6.106560 10.013466 13.596015 7.515088 8.744623 29 C 6.318790 9.433658 12.350873 6.095809 7.801793 30 C 6.798242 10.333819 13.540949 7.306327 8.779777 31 C 8.226544 11.725277 14.803645 8.529980 10.010760 32 H 2.780857 2.353683 6.086638 3.314586 4.138795 33 H 3.351916 3.896312 7.469963 2.606865 2.077617 34 H 3.478428 2.310730 6.369327 3.366453 2.063602 35 H 4.396062 4.981475 6.980454 2.540934 5.224346 36 H 4.792155 3.946036 5.489973 3.113933 5.218879 37 H 3.806415 4.633750 7.103608 3.859604 5.974481 38 H 5.276025 4.629983 6.438366 0.978157 2.462050 39 H 6.520613 4.506284 4.508743 2.339892 3.893332 40 H 6.955273 2.578506 2.616222 5.859020 5.251835 41 H 8.399981 5.207719 2.603164 4.774818 5.498988 42 H 5.943798 3.474265 6.167612 4.903225 2.136897 43 H 2.457793 6.838933 11.153090 6.242437 6.757220 44 H 8.098470 6.428132 7.214908 4.653272 3.141504 45 H 4.459626 8.715968 12.724772 7.100402 7.999650 46 H 4.926665 7.452129 10.206572 3.994646 5.999629 47 H 6.805867 10.871010 14.588047 8.555667 9.653705 48 H 7.141064 9.908704 12.471254 6.240777 8.094168 6 7 8 9 10 6 N 0.000000 7 N 5.092503 0.000000 8 N 6.960239 2.263519 0.000000 9 N 7.633631 10.642113 12.615615 0.000000 10 C 3.241512 3.009684 4.532245 10.400031 0.000000 11 C 2.504530 4.492449 5.983153 10.077436 1.572582 12 C 3.570167 2.446447 3.625768 10.411311 1.555438 13 C 4.693645 3.474148 4.460145 11.857895 1.542539 14 C 3.050993 5.430211 7.080514 10.145192 2.570352 15 C 1.298427 4.924515 6.527893 8.895485 2.577040 16 C 5.538376 4.359461 4.739073 12.953580 2.585484 17 C 5.533397 3.768996 4.793829 12.268263 2.560016 18 C 1.384441 6.012512 7.770594 6.883895 4.468701 19 C 6.874408 5.290697 5.302370 14.259849 3.879737 20 C 6.870977 4.801305 5.348181 13.630013 3.857804 21 C 6.051675 2.209456 1.326262 12.223749 3.629638 22 C 2.320324 6.532480 7.996604 7.796696 4.857188 23 C 7.427017 5.450258 5.564816 14.544835 4.347098 24 C 2.462242 6.700520 8.589647 5.409711 5.570158 25 C 6.402048 1.327313 1.358541 11.662779 4.163409 26 C 3.756079 7.885333 9.661365 4.843463 6.865978 27 C 2.839145 6.478375 8.550182 4.846445 5.619300 28 C 4.892884 8.727847 10.568860 3.518431 7.961447 29 C 4.227272 7.475805 9.559910 3.520947 6.910827 30 C 5.089623 8.551515 10.529226 2.596307 7.988909 31 C 6.487794 9.674366 11.654761 1.164033 9.306509 32 H 3.334805 5.009853 6.144709 10.967222 2.150547 33 H 2.937429 2.743818 4.173472 9.426970 2.165717 34 H 4.051299 3.318354 3.932518 11.096040 2.198730 35 H 2.827603 5.330973 7.220699 9.365191 2.846586 36 H 4.087763 5.565711 7.049370 11.111073 2.785707 37 H 3.283507 6.432210 8.038002 10.195580 3.518494 38 H 3.791741 1.953776 4.091987 9.705728 1.947463 39 H 5.313820 3.614353 5.023481 11.576243 2.721006 40 H 7.600918 6.122093 5.853170 15.093026 4.741139 41 H 7.618101 5.378657 5.937732 14.050924 4.728057 42 H 6.403138 3.239100 2.152896 12.836414 4.033930 43 H 3.363211 7.399831 8.747875 7.766870 5.879757 44 H 7.109308 2.106054 2.153127 11.815278 5.000957 45 H 4.119035 8.312053 9.931645 5.643785 7.164678 46 H 2.457030 5.730494 7.888792 5.664870 4.831884 47 H 5.859348 9.679944 11.443442 3.498818 8.942877 48 H 4.855037 7.596836 9.742427 3.503370 7.229714 11 12 13 14 15 11 C 0.000000 12 C 2.561989 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097514 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853127 4.508257 17 C 3.587689 3.661123 1.400493 3.653433 4.948148 18 C 3.693383 4.463458 5.945569 4.303657 2.231895 19 C 4.457549 4.424166 2.458007 4.874763 5.847801 20 C 4.763359 4.828570 2.447246 4.711101 6.200494 21 C 4.941913 2.548095 3.665137 6.171530 5.466205 22 C 3.934279 4.628209 6.237234 4.770221 2.452578 23 C 5.091763 5.111419 2.804633 5.212391 6.554952 24 C 4.958616 5.569058 7.078229 5.360968 3.596195 25 C 5.686905 3.496408 4.291722 6.627776 6.184760 26 C 6.194855 6.717930 8.379642 6.637397 4.749031 27 C 5.235699 5.800077 7.084984 5.411781 4.131516 28 C 7.387086 7.837525 9.481623 7.716464 5.997692 29 C 6.600333 7.063857 8.354749 6.686928 5.520032 30 C 7.569652 7.996577 9.478827 7.745895 6.328445 31 C 8.946677 9.316506 10.778634 9.055798 7.742063 32 H 1.093561 2.836910 2.640375 2.156713 2.111291 33 H 2.804312 1.091917 3.479684 4.160418 2.587851 34 H 2.782075 1.089290 2.839060 4.260866 3.141261 35 H 2.173296 4.203743 3.569629 1.090481 2.757893 36 H 2.180747 4.267428 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037387 1.093349 2.723348 38 H 3.237057 2.423140 2.761003 3.798050 3.772362 39 H 3.776797 3.894176 2.133264 3.661262 4.979686 40 H 5.166477 5.106209 3.433352 5.650715 6.483479 41 H 5.647085 5.736937 3.432412 5.415955 7.060476 42 H 5.131159 2.887205 3.962617 6.447269 5.649761 43 H 4.968756 5.514331 7.241451 5.806990 3.512378 44 H 6.537305 4.480266 5.094933 7.347582 7.024066 45 H 6.384094 6.907914 8.652026 6.941014 4.881744 46 H 4.579945 5.191999 6.236129 4.654861 3.720343 47 H 8.327719 8.744569 10.467172 8.689986 6.895538 48 H 7.060010 7.484312 8.597907 7.016944 6.147869 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867357 0.000000 19 C 1.387590 2.790724 8.033403 0.000000 20 C 2.761474 1.394661 8.202424 2.429777 0.000000 21 C 3.805976 4.352055 6.840906 4.573877 5.043306 22 C 6.693528 7.347582 1.374771 8.044525 8.610291 23 C 2.371714 2.392421 8.690969 1.389845 1.388854 24 C 7.943453 7.846110 1.474391 9.299761 9.217419 25 C 4.956728 4.416602 7.272371 5.641809 5.158813 26 C 9.162213 9.209594 2.517896 10.531429 10.576821 27 C 8.138307 7.622364 2.489576 9.448146 8.999705 28 C 10.356822 10.203577 3.790191 11.719900 11.585257 29 C 9.459666 8.791332 3.771811 10.753250 10.159604 30 C 10.498892 10.024473 4.287609 11.829377 11.404252 31 C 11.845393 11.243221 5.719867 13.162131 12.614287 32 H 2.750441 3.859999 4.323019 3.979191 4.826949 33 H 4.150028 4.513186 3.632492 5.486138 5.771246 34 H 2.901655 4.138219 4.797311 4.180594 5.133444 35 H 4.585694 3.871397 4.122718 5.609742 5.026209 36 H 3.396513 3.027138 5.370724 4.181607 3.873810 37 H 4.567158 4.653688 4.315418 5.530943 5.601408 38 H 4.050255 2.937782 4.959918 5.113314 4.262212 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168398 8.976610 3.404551 1.083821 42 H 3.727558 4.830876 7.113638 4.420545 5.399417 43 H 7.614370 8.389064 2.218598 8.953260 9.637655 44 H 5.848153 4.977508 7.979137 6.432626 5.630218 45 H 9.289882 9.603784 2.749822 10.659559 10.943622 46 H 7.373713 6.661043 2.676362 8.640332 8.028300 47 H 11.289491 11.234490 4.665269 12.660527 12.614370 48 H 9.794328 8.868657 4.638838 11.035018 10.205902 21 22 23 24 25 21 C 0.000000 22 C 6.929237 0.000000 23 C 5.118685 8.891065 0.000000 24 C 7.808622 2.546142 9.845985 0.000000 25 C 2.096542 7.723291 5.706256 7.934602 0.000000 26 C 8.868861 3.039609 11.152160 1.406588 9.066533 27 C 7.936458 3.785974 9.804182 1.406209 7.702222 28 C 9.889196 4.425659 12.257745 2.431607 9.869618 29 C 9.059495 4.970886 11.040489 2.431450 8.628070 30 C 9.982933 5.237015 12.215374 2.813406 9.676535 31 C 11.200030 6.645681 13.488124 4.245680 10.739935 32 H 4.987362 4.229477 4.849482 5.704778 6.083200 33 H 3.211532 3.872684 6.152169 4.639144 3.882419 34 H 2.657685 4.647863 5.123997 6.047177 4.151560 35 H 6.444108 4.884753 5.766854 4.929724 6.572525 36 H 6.206068 5.795435 4.357351 6.425141 6.646281 37 H 7.052040 4.632480 5.965935 5.385473 7.644048 38 H 3.708979 5.719589 5.165674 5.633064 3.180315 39 H 4.731568 7.338952 3.378339 7.478497 4.354883 40 H 5.081565 8.537162 2.164755 10.008284 6.384892 41 H 5.827951 9.486184 2.145993 9.897104 5.629578 42 H 1.080824 6.995120 5.199196 8.199043 3.155421 43 H 7.676038 1.079824 9.863069 2.953295 8.538031 44 H 3.141000 8.543585 6.308619 8.499096 1.081058 45 H 9.046895 2.742923 11.397134 2.166786 9.472198 46 H 7.318776 4.048896 8.898948 2.148982 6.977452 47 H 10.750792 5.085909 13.248455 3.414307 10.791131 48 H 9.363749 5.911749 11.191093 3.414182 8.700815 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832056 6.155046 8.101103 7.537012 8.417767 33 H 5.737414 4.919940 6.828935 6.155818 7.016883 34 H 7.088837 6.485733 8.300250 7.790076 8.618182 35 H 6.265291 4.727580 7.209824 5.916471 7.067703 36 H 7.719072 6.400095 8.782367 7.643926 8.757382 37 H 6.542062 5.591744 7.647061 6.848286 7.788467 38 H 6.968450 5.261119 7.813448 6.331205 7.543009 39 H 8.871361 7.075474 9.757751 8.151968 9.444718 40 H 11.180746 10.266066 12.418301 11.598649 12.618271 41 H 11.281331 9.550899 12.218187 10.634140 11.930887 42 H 9.191243 8.490190 10.293063 9.670366 10.518872 43 H 2.930770 4.329802 4.270004 5.333148 5.316476 44 H 9.628156 8.115893 10.317690 8.917093 9.997313 45 H 1.084709 3.408053 2.132910 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332528 3.268792 0.000000 34 H 9.977611 2.631084 1.779307 0.000000 35 H 8.313089 3.063898 4.267086 4.763531 0.000000 36 H 10.040746 2.504038 4.731506 4.558134 1.775899 37 H 9.103289 2.482565 4.865171 4.903085 1.774250 38 H 8.706555 4.050764 2.605249 3.473451 3.495091 39 H 10.594621 4.317730 4.553257 4.597392 3.562724 40 H 13.977864 4.505867 6.160839 4.659641 6.480041 41 H 13.078837 5.804858 6.626885 6.134029 5.586663 42 H 11.782941 4.949551 3.596887 2.559689 6.876190 43 H 6.654803 5.163667 4.723473 5.438749 5.937384 44 H 10.961293 7.016733 4.777739 5.204024 7.174051 45 H 4.590678 6.867145 5.949167 7.117063 6.727782 46 H 4.607560 5.584853 4.428672 5.976781 3.873304 47 H 2.679847 8.980377 7.719530 9.141856 8.228075 48 H 2.681616 8.062934 6.639394 8.307002 6.133071 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004890 4.832111 0.000000 39 H 3.170377 4.718240 2.451170 0.000000 40 H 4.986726 6.178170 6.089540 4.956700 0.000000 41 H 4.538084 6.305107 4.812200 2.502809 4.302947 42 H 6.468265 7.227332 4.536299 5.386982 4.711034 43 H 6.827224 5.587342 6.720157 8.402117 9.377416 44 H 7.336348 8.394760 3.707971 4.753273 7.210397 45 H 8.027552 6.750003 7.501723 9.376925 11.219740 46 H 5.571598 4.981929 4.346291 6.057627 9.511360 47 H 9.767212 8.559540 8.845113 10.815267 13.320736 48 H 7.890338 7.263260 6.407518 8.122919 11.938905 41 42 43 44 45 41 H 0.000000 42 H 6.272914 0.000000 43 H 10.532547 7.670436 0.000000 44 H 5.916974 4.170808 9.359767 0.000000 45 H 11.718426 9.246579 2.269476 10.116129 0.000000 46 H 8.533432 7.937092 4.799444 7.367589 4.300682 47 H 13.268787 11.107367 4.719929 11.245434 2.456073 48 H 10.577508 10.065149 6.354239 8.869422 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3057384890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2287 79. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000001093 -0.000000758 2 9 0.000000332 -0.000001042 -0.000000560 3 9 -0.000000010 -0.000000007 -0.000000115 4 8 0.000000080 0.000000726 0.000000184 5 7 -0.000000335 -0.000000406 0.000000833 6 7 0.000000170 -0.000000021 -0.000000598 7 7 -0.000000086 -0.000000016 0.000001303 8 7 -0.000000427 -0.000000752 0.000002128 9 7 -0.000000136 0.000001527 0.000000051 10 6 -0.000000012 -0.000000038 -0.000000124 11 6 0.000000120 -0.000000161 -0.000000562 12 6 -0.000000059 -0.000000652 0.000000522 13 6 -0.000000123 -0.000000113 0.000000328 14 6 0.000000150 0.000000338 -0.000001061 15 6 0.000000174 -0.000000423 -0.000000588 16 6 0.000000228 -0.000000584 0.000000051 17 6 -0.000000118 0.000000480 -0.000000029 18 6 0.000000141 -0.000000259 -0.000000621 19 6 0.000000179 -0.000000564 -0.000000190 20 6 -0.000000014 0.000000535 0.000000008 21 6 -0.000000246 -0.000000766 0.000001611 22 6 0.000000176 -0.000000796 -0.000000666 23 6 -0.000000084 -0.000000053 -0.000000050 24 6 0.000000040 0.000000160 -0.000000416 25 6 -0.000000231 -0.000000275 0.000001879 26 6 0.000000120 -0.000000229 -0.000000484 27 6 -0.000000033 0.000000825 -0.000000144 28 6 0.000000139 0.000000305 -0.000000448 29 6 -0.000000061 0.000001101 -0.000000114 30 6 -0.000000070 0.000000828 -0.000000136 31 6 -0.000000251 0.000001175 0.000000023 32 1 0.000000095 -0.000000579 -0.000000757 33 1 -0.000000034 -0.000000600 0.000000506 34 1 0.000000016 -0.000001077 0.000000359 35 1 0.000000077 0.000000757 -0.000000909 36 1 0.000000159 0.000000442 -0.000001087 37 1 0.000000288 0.000000252 -0.000001508 38 1 -0.000000145 0.000000562 0.000000584 39 1 -0.000000205 0.000000873 0.000000209 40 1 0.000000168 -0.000000979 -0.000000307 41 1 -0.000000140 0.000000938 0.000000140 42 1 -0.000000083 -0.000001360 0.000001221 43 1 0.000000269 -0.000001148 -0.000000733 44 1 -0.000000469 0.000000274 0.000002224 45 1 0.000000203 -0.000000593 -0.000000710 46 1 -0.000000090 0.000000896 -0.000000155 47 1 0.000000061 0.000000052 -0.000000451 48 1 -0.000000190 0.000001541 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002224 RMS 0.000000639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000088 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 2.23D-11 DEPred=-9.38D-12 R=-2.38D+00 Trust test=-2.38D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.63698618D-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= 1.68653396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90582 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 -0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 -0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 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3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13665 0.00000 0.00000 0.00001 0.00001 -3.13664 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00001 0.00001 0.00083 D89 -3.05843 0.00000 0.00000 0.00009 0.00009 -3.05834 D90 0.08409 0.00000 0.00000 0.00009 0.00009 0.08418 D91 0.08745 0.00000 0.00000 0.00010 0.00010 0.08754 D92 -3.05323 0.00000 0.00000 0.00010 0.00010 -3.05313 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 -0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13688 0.00000 0.00000 0.00001 0.00001 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00380 0.00000 0.00000 0.00001 0.00001 0.00381 D104 -3.13130 0.00000 0.00000 0.00001 0.00001 -3.13129 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14052 -0.00000 0.00000 -0.00001 -0.00001 3.14051 D109 -0.00196 -0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13324 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00526 -0.00000 0.00000 -0.00001 -0.00001 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13788 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00262 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.481942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798314 2.573596 2 9 0 -3.572319 -1.095907 1.759669 3 9 0 -7.055161 -1.116415 -1.391823 4 8 0 -0.881662 0.251770 -1.296568 5 7 0 -2.100867 2.061815 0.695095 6 7 0 1.546231 -1.029830 0.246296 7 7 0 -1.783330 2.763935 -0.428293 8 7 0 -3.431133 3.812774 0.715476 9 7 0 8.647347 1.037869 -1.643440 10 6 0 -1.568005 -0.225716 -0.156633 11 6 0 -0.895567 -1.586819 0.253540 12 6 0 -1.421191 0.808186 0.996136 13 6 0 -3.056805 -0.467985 -0.479439 14 6 0 -0.814544 -2.554458 -0.941469 15 6 0 0.474557 -1.415530 0.869727 16 6 0 -3.985486 -0.887741 0.477581 17 6 0 -3.549154 -0.280411 -1.777048 18 6 0 2.658456 -1.001096 1.070193 19 6 0 -5.327557 -1.112585 0.206108 20 6 0 -4.888650 -0.493085 -2.102008 21 6 0 -3.084933 2.704284 1.356076 22 6 0 2.416297 -1.385622 2.367688 23 6 0 -5.756778 -0.905730 -1.099514 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611864 3.799152 -0.368152 26 6 0 5.139254 -0.614024 1.258916 27 6 0 4.010810 -0.107278 -0.819307 28 6 0 6.345905 -0.201176 0.711870 29 6 0 5.213349 0.307442 -1.376601 30 6 0 6.392708 0.264626 -0.614114 31 6 0 7.636230 0.691117 -1.182594 32 1 0 -1.540983 -2.026092 1.019276 33 1 0 -0.359507 1.019340 1.139398 34 1 0 -1.841208 0.425658 1.925550 35 1 0 -0.158876 -2.148440 -1.712441 36 1 0 -1.805013 -2.721178 -1.371820 37 1 0 -0.415314 -3.518358 -0.614476 38 1 0 -1.052802 1.212442 -1.364475 39 1 0 -2.850146 0.033516 -2.542594 40 1 0 -6.007870 -1.435813 0.984263 41 1 0 -5.258284 -0.344636 -3.109977 42 1 0 -3.504671 2.338145 2.282327 43 1 0 3.104590 -1.445417 3.197567 44 1 0 -2.617180 4.566069 -1.130056 45 1 0 5.127250 -0.977129 2.280974 46 1 0 3.098140 -0.075151 -1.402097 47 1 0 7.255169 -0.238639 1.301742 48 1 0 5.246839 0.666005 -2.399657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457571 0.000000 3 F 8.784486 4.697074 0.000000 4 O 4.674964 4.289108 6.324009 0.000000 5 N 5.155355 3.642760 6.245110 2.954563 0.000000 6 N 2.575861 5.337997 8.756419 3.149221 4.802189 7 N 6.021774 4.783936 6.616473 2.806756 1.362279 8 N 7.242195 5.020500 6.470795 4.819633 2.199063 9 N 9.388163 12.862906 15.851592 9.567669 11.047231 10 C 3.913737 2.906324 5.694551 1.413687 2.498436 11 C 2.854354 3.110372 6.392894 2.404878 3.867848 12 C 3.743286 2.972524 6.414675 2.420161 1.457454 13 C 5.060676 2.381941 4.152078 2.432487 2.948430 14 C 3.922588 4.126601 6.419975 2.829402 5.063887 15 C 1.768499 4.155883 7.867702 3.051566 4.330732 16 C 5.261361 1.363008 3.601370 3.752307 3.506991 17 C 6.304470 3.629592 3.624829 2.762172 3.700683 18 C 2.554217 6.269523 10.021435 4.438881 5.672149 19 C 6.561739 2.344076 2.353298 4.887277 4.552741 20 C 7.443155 4.124157 2.363614 4.154455 4.703513 21 C 6.040740 3.852517 6.157223 4.231518 1.348350 22 C 1.725421 6.026371 10.193866 5.194648 5.923442 23 C 7.528229 3.603187 1.347453 5.014518 5.039111 24 C 4.000363 7.645581 11.182516 5.224103 6.603767 25 C 7.163257 5.423255 6.704744 4.054562 2.099988 26 C 4.729097 8.739248 12.489298 6.597842 7.739338 27 C 4.998042 8.070461 11.126628 4.928791 6.659653 28 C 6.106560 10.013470 13.596019 7.515099 8.744676 29 C 6.318789 9.433638 12.350867 6.095791 7.801763 30 C 6.798241 10.333811 13.540948 7.306324 8.779791 31 C 8.226543 11.725269 14.803645 8.529977 10.010773 32 H 2.780859 2.353667 6.086630 3.314588 4.138786 33 H 3.351900 3.896301 7.469960 2.606863 2.077618 34 H 3.478412 2.310719 6.369321 3.366453 2.063602 35 H 4.396069 4.981462 6.980445 2.540941 5.224348 36 H 4.792159 3.946023 5.489965 3.113946 5.218878 37 H 3.806423 4.633736 7.103602 3.859611 5.974479 38 H 5.276017 4.629979 6.438372 0.978157 2.462053 39 H 6.520614 4.506283 4.508743 2.339902 3.893333 40 H 6.955262 2.578507 2.616222 5.859022 5.251828 41 H 8.399979 5.207719 2.603165 4.774827 5.498987 42 H 5.943778 3.474256 6.167604 4.903225 2.136897 43 H 2.457793 6.838919 11.153083 6.242427 6.757205 44 H 8.098454 6.428123 7.214903 4.653270 3.141503 45 H 4.459626 8.715983 12.724778 7.100425 7.999742 46 H 4.926663 7.452095 10.206559 3.994601 5.999543 47 H 6.805867 10.871021 14.588054 8.555685 9.653783 48 H 7.141062 9.908676 12.471245 6.240747 8.094107 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960251 2.263520 0.000000 9 N 7.633631 10.642128 12.615635 0.000000 10 C 3.241515 3.009681 4.532242 10.400031 0.000000 11 C 2.504529 4.492447 5.983149 10.077436 1.572582 12 C 3.570176 2.446446 3.625767 10.411319 1.555437 13 C 4.693645 3.474142 4.460139 11.857895 1.542538 14 C 3.050990 5.430212 7.080512 10.145194 2.570352 15 C 1.298428 4.924515 6.527892 8.895485 2.577040 16 C 5.538373 4.359454 4.739065 12.953577 2.585482 17 C 5.533399 3.768995 4.793826 12.268266 2.560018 18 C 1.384441 6.012519 7.770602 6.883894 4.468701 19 C 6.874404 5.290692 5.302361 14.259846 3.879736 20 C 6.870977 4.801304 5.348176 13.630015 3.857805 21 C 6.051686 2.209457 1.326262 12.223764 3.629636 22 C 2.320325 6.532473 7.996597 7.796694 4.857185 23 C 7.427015 5.450255 5.564809 14.544835 4.347098 24 C 2.462242 6.700533 8.589662 5.409710 5.570159 25 C 6.402060 1.327313 1.358541 11.662798 4.163406 26 C 3.756076 7.885394 9.661438 4.843463 6.865995 27 C 2.839148 6.478334 8.550139 4.846445 5.619283 28 C 4.892882 8.727904 10.568929 3.518430 7.961461 29 C 4.227274 7.475772 9.559874 3.520947 6.910813 30 C 5.089623 8.551530 10.529245 2.596307 7.988910 31 C 6.487794 9.674381 11.654781 1.164033 9.306510 32 H 3.334805 5.009846 6.144698 10.967223 2.150545 33 H 2.937442 2.743818 4.173472 9.426979 2.165716 34 H 4.051306 3.318353 3.932517 11.096047 2.198730 35 H 2.827602 5.330978 7.220700 9.365196 2.846586 36 H 4.087761 5.565715 7.049368 11.111077 2.785710 37 H 3.283498 6.432211 8.037999 10.195577 3.518495 38 H 3.791747 1.953776 4.091989 9.705729 1.947464 39 H 5.313825 3.614354 5.023480 11.576249 2.721010 40 H 7.600912 6.122087 5.853160 15.093022 4.741137 41 H 7.618102 5.378657 5.937729 14.050929 4.728059 42 H 6.403146 3.239101 2.152896 12.836428 4.033929 43 H 3.363212 7.399815 8.747858 7.766866 5.879751 44 H 7.109319 2.106054 2.153128 11.815300 5.000952 45 H 4.119028 8.312148 9.931761 5.643786 7.164705 46 H 2.457037 5.730397 7.888693 5.664870 4.831848 47 H 5.859345 9.680028 11.443544 3.498817 8.942898 48 H 4.855041 7.596767 9.742351 3.503369 7.229691 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545814 0.000000 14 C 1.539785 3.928067 3.097512 0.000000 15 C 1.512041 2.924851 3.897257 2.497873 0.000000 16 C 3.175925 3.117800 1.398045 3.853118 4.508251 17 C 3.587689 3.661123 1.400493 3.653434 4.948148 18 C 3.693382 4.463463 5.945568 4.303655 2.231895 19 C 4.457542 4.424161 2.458007 4.874753 5.847794 20 C 4.763357 4.828569 2.447246 4.711099 6.200493 21 C 4.941910 2.548094 3.665133 6.171528 5.466203 22 C 3.934279 4.628203 6.237231 4.770224 2.452578 23 C 5.091759 5.111416 2.804633 5.212385 6.554948 24 C 4.958616 5.569066 7.078229 5.360966 3.596194 25 C 5.686902 3.496407 4.291715 6.627776 6.184760 26 C 6.194851 6.717973 8.379653 6.637371 4.749029 27 C 5.235703 5.800047 7.084971 5.411808 4.131518 28 C 7.387083 7.837563 9.481633 7.716443 5.997691 29 C 6.600336 7.063834 8.354737 6.686951 5.520033 30 C 7.569652 7.996585 9.478827 7.745895 6.328445 31 C 8.946677 9.316514 10.778634 9.055798 7.742063 32 H 1.093561 2.836903 2.640372 2.156712 2.111292 33 H 2.804312 1.091917 3.479682 4.160420 2.587852 34 H 2.782071 1.089290 2.839058 4.260861 3.141259 35 H 2.173296 4.203745 3.569624 1.090481 2.757895 36 H 2.180747 4.267428 2.727674 1.092715 3.453359 37 H 2.171391 4.724917 4.037386 1.093349 2.723346 38 H 3.237060 2.423142 2.761005 3.798057 3.772363 39 H 3.776801 3.894180 2.133264 3.661268 4.979690 40 H 5.166469 5.106202 3.433351 5.650703 6.483471 41 H 5.647084 5.736937 3.432412 5.415954 7.060476 42 H 5.131153 2.887204 3.962613 6.447264 5.649759 43 H 4.968757 5.514319 7.241446 5.806996 3.512378 44 H 6.537302 4.480264 5.094926 7.347583 7.024066 45 H 6.384085 6.907984 8.652045 6.940967 4.881738 46 H 4.579953 5.191932 6.236102 4.654915 3.720347 47 H 8.327714 8.744625 10.467188 8.689954 6.895535 48 H 7.060016 7.484267 8.597888 7.016984 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671282 6.867357 0.000000 19 C 1.387590 2.790724 8.033397 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805969 4.352054 6.840913 4.573869 5.043304 22 C 6.693521 7.347581 1.374771 8.044517 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943450 7.846111 1.474391 9.299757 9.217420 25 C 4.956720 4.416598 7.272378 5.641801 5.158810 26 C 9.162220 9.209604 2.517896 10.531434 10.576828 27 C 8.138292 7.622356 2.489575 9.448133 8.999698 28 C 10.356829 10.203587 3.790191 11.719905 11.585264 29 C 9.459652 8.791325 3.771811 10.753239 10.159599 30 C 10.498888 10.024475 4.287608 11.829374 11.404254 31 C 11.845390 11.243223 5.719867 13.162128 12.614289 32 H 2.750431 3.859998 4.323019 3.979181 4.826945 33 H 4.150022 4.513187 3.632499 5.486133 5.771246 34 H 2.901648 4.138218 4.797316 4.180586 5.133441 35 H 4.585684 3.871394 4.122719 5.609732 5.026204 36 H 3.396503 3.027141 5.370723 4.181596 3.873808 37 H 4.567150 4.653690 4.315412 5.530934 5.601407 38 H 4.050256 2.937788 4.959919 5.113317 4.262219 39 H 3.355468 1.083154 6.668384 3.873819 2.151029 40 H 2.155724 3.873639 8.677648 1.082972 3.415620 41 H 3.845198 2.168397 8.976610 3.404551 1.083821 42 H 3.727550 4.830874 7.113643 4.420535 5.399413 43 H 7.614362 8.389061 2.218597 8.953251 9.637651 44 H 5.848145 4.977504 7.979145 6.432619 5.630214 45 H 9.289897 9.603799 2.749820 10.659569 10.943633 46 H 7.373686 6.661024 2.676362 8.640310 8.028285 47 H 11.289504 11.234505 4.665269 12.660537 12.614381 48 H 9.794307 8.868644 4.638838 11.035001 10.205892 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118680 8.891060 0.000000 24 C 7.808635 2.546142 9.845983 0.000000 25 C 2.096542 7.723284 5.706251 7.934617 0.000000 26 C 8.868926 3.039611 11.152165 1.406588 9.066603 27 C 7.936418 3.785971 9.804174 1.406209 7.702178 28 C 9.889257 4.425660 12.257750 2.431607 9.869685 29 C 9.059462 4.970882 11.040482 2.431449 8.628034 30 C 9.982948 5.237013 12.215374 2.813405 9.676553 31 C 11.200045 6.645679 13.488124 4.245679 10.739954 32 H 4.987351 4.229478 4.849475 5.704779 6.083191 33 H 3.211531 3.872677 6.152167 4.639155 3.882418 34 H 2.657685 4.647857 5.123992 6.047185 4.151559 35 H 6.444109 4.884759 5.766846 4.929724 6.572528 36 H 6.206066 5.795437 4.357344 6.425140 6.646282 37 H 7.052036 4.632482 5.965930 5.385465 7.644047 38 H 3.708982 5.719583 5.165680 5.633067 3.180315 39 H 4.731570 7.338954 3.378339 7.478502 4.354882 40 H 5.081556 8.537153 2.164755 10.008278 6.384884 41 H 5.827950 9.486183 2.145993 9.897106 5.629576 42 H 1.080824 6.995112 5.199189 8.199055 3.155421 43 H 7.676021 1.079824 9.863063 2.953294 8.538015 44 H 3.141000 8.543579 6.308613 8.499112 1.081058 45 H 9.046999 2.742928 11.397143 2.166785 9.472308 46 H 7.318686 4.048892 8.898932 2.148982 6.977350 47 H 10.750882 5.085912 13.248465 3.414307 10.791230 48 H 9.363682 5.911744 11.191082 3.414182 8.700738 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832052 6.155050 8.101100 7.537016 8.417768 33 H 5.737467 4.919904 6.828981 6.155792 7.016894 34 H 7.088878 6.485706 8.300287 7.790055 8.618190 35 H 6.265268 4.727612 7.209806 5.916498 7.067706 36 H 7.719049 6.400121 8.782348 7.643950 8.757384 37 H 6.542017 5.591780 7.647024 6.848316 7.788462 38 H 6.968480 5.261087 7.813475 6.331179 7.543011 39 H 8.871375 7.075469 9.757764 8.151964 9.444723 40 H 11.180749 10.266052 12.418304 11.598637 12.618266 41 H 11.281338 9.550896 12.218195 10.634138 11.930890 42 H 9.191305 8.490152 10.293120 9.670335 10.518885 43 H 2.930775 4.329795 4.270006 5.333141 5.316473 44 H 9.628230 8.115848 10.317761 8.917055 9.997334 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332537 3.268787 0.000000 34 H 9.977618 2.631073 1.779307 0.000000 35 H 8.313093 3.063898 4.267091 4.763529 0.000000 36 H 10.040749 2.504036 4.731509 4.558129 1.775899 37 H 9.103285 2.482566 4.865171 4.903078 1.774249 38 H 8.706557 4.050764 2.605249 3.473453 3.495098 39 H 10.594627 4.317732 4.553262 4.597395 3.562726 40 H 13.977860 4.505855 6.160832 4.659632 6.480029 41 H 13.078841 5.804856 6.626887 6.134028 5.586660 42 H 11.782956 4.949538 3.596886 2.559688 6.876188 43 H 6.654799 5.163669 4.723458 5.438737 5.937393 44 H 10.961315 7.016724 4.777739 5.204023 7.174055 45 H 4.590679 6.867135 5.949251 7.117131 6.727739 46 H 4.607560 5.584862 4.428592 5.976722 3.873370 47 H 2.679847 8.980372 7.719596 9.141910 8.228045 48 H 2.681615 8.062941 6.639342 8.306961 6.133117 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004902 4.832117 0.000000 39 H 3.170386 4.718246 2.451178 0.000000 40 H 4.986712 6.178158 6.089542 4.956700 0.000000 41 H 4.538085 6.305108 4.812208 2.502809 4.302947 42 H 6.468259 7.227324 4.536301 5.386982 4.711023 43 H 6.827229 5.587350 6.720145 8.402116 9.377405 44 H 7.336350 8.394760 3.707970 4.753270 7.210389 45 H 8.027508 6.749926 7.501771 9.376943 11.219748 46 H 5.571650 4.982006 4.346220 6.057610 9.511337 47 H 9.767182 8.559484 8.845154 10.815284 13.320745 48 H 7.890379 7.263315 6.407471 8.122908 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272911 0.000000 43 H 10.532544 7.670419 0.000000 44 H 5.916971 4.170808 9.359750 0.000000 45 H 11.718435 9.246681 2.269491 10.116243 0.000000 46 H 8.533422 7.937007 4.799435 7.367483 4.300682 47 H 13.268798 11.107453 4.719934 11.245539 2.456075 48 H 10.577502 10.065086 6.354231 8.869340 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3065949308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000001 0.000003 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3461 3166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3319 2891. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000001119 -0.000000888 2 9 -0.000000028 -0.000001215 0.000000120 3 9 0.000000059 -0.000000000 -0.000000085 4 8 -0.000000329 0.000000219 0.000000250 5 7 0.000000093 -0.000000650 0.000001374 6 7 -0.000000042 -0.000000010 -0.000000400 7 7 -0.000000559 0.000000087 0.000001566 8 7 -0.000000194 -0.000000444 0.000001731 9 7 -0.000000265 0.000001486 0.000000104 10 6 0.000000010 -0.000000128 0.000000246 11 6 0.000000176 -0.000000225 -0.000000707 12 6 0.000000015 -0.000000450 0.000000430 13 6 0.000000175 -0.000000015 -0.000000475 14 6 0.000000214 0.000000361 -0.000001082 15 6 0.000000174 -0.000000290 -0.000000726 16 6 -0.000000052 -0.000000545 -0.000000471 17 6 -0.000000014 0.000000476 0.000000281 18 6 0.000000163 -0.000000321 -0.000000448 19 6 -0.000000012 -0.000000584 -0.000000202 20 6 -0.000000131 0.000000482 0.000000152 21 6 -0.000000067 -0.000001091 0.000001153 22 6 0.000000288 -0.000000812 -0.000000695 23 6 0.000000151 0.000000021 -0.000000086 24 6 0.000000120 0.000000107 -0.000000397 25 6 -0.000000499 0.000000204 0.000001850 26 6 0.000000120 -0.000000081 -0.000000535 27 6 -0.000000091 0.000000732 -0.000000259 28 6 -0.000000083 0.000000183 -0.000000242 29 6 -0.000000171 0.000001054 -0.000000075 30 6 -0.000000060 0.000000859 -0.000000197 31 6 0.000000077 0.000001288 -0.000000135 32 1 0.000000381 -0.000000607 -0.000000843 33 1 -0.000000044 -0.000000504 0.000000544 34 1 0.000000109 -0.000000977 0.000000297 35 1 0.000000100 0.000000765 -0.000000940 36 1 0.000000172 0.000000459 -0.000001096 37 1 0.000000273 0.000000228 -0.000001555 38 1 -0.000000256 0.000000456 0.000000714 39 1 -0.000000066 0.000000924 0.000000204 40 1 0.000000171 -0.000000992 -0.000000287 41 1 -0.000000133 0.000000927 0.000000180 42 1 -0.000000126 -0.000001336 0.000001353 43 1 0.000000294 -0.000001157 -0.000000813 44 1 -0.000000486 0.000000287 0.000002263 45 1 0.000000188 -0.000000576 -0.000000618 46 1 -0.000000054 0.000000897 -0.000000154 47 1 0.000000109 0.000000072 -0.000000412 48 1 -0.000000187 0.000001557 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000789 RMS 0.000000119 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -3.14D-11 DEPred=-3.48D-11 R= 9.01D-01 Trust test= 9.01D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.17090426D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63500 0.36500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 -0.00000 0.00000 -0.00000 3.34198 R2 3.26057 0.00000 -0.00000 0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 -0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 -0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 -0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 -0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 -0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 -0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 -0.00000 0.00000 -0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 0.00000 2.85734 R21 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 -0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 -0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 -0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 -0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 -0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 -0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 -0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 -0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 -0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R46 2.04723 -0.00000 -0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 -0.00000 0.00000 0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 -0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90582 -0.00000 -0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 -0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 -0.00000 -0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 -0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 -0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 -0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 -0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 -0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 -0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 -0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14722 A28 2.10850 -0.00000 -0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 -0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 -0.00000 -0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 -0.00000 0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 -0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 -0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 -0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 -0.00000 0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 -0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 -0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 0.00000 -0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 0.00000 -0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 -0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 0.00000 -0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 -0.00000 -0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 -0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 -0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 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D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 -0.00000 0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 -0.00000 0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 -0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 -0.00000 0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.573402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753662 -1.798327 2.573592 2 9 0 -3.572328 -1.095913 1.759668 3 9 0 -7.055162 -1.116404 -1.391832 4 8 0 -0.881664 0.251768 -1.296564 5 7 0 -2.100863 2.061813 0.695102 6 7 0 1.546230 -1.029832 0.246296 7 7 0 -1.783323 2.763935 -0.428284 8 7 0 -3.431123 3.812776 0.715486 9 7 0 8.647343 1.037873 -1.643444 10 6 0 -1.568006 -0.225720 -0.156629 11 6 0 -0.895568 -1.586823 0.253539 12 6 0 -1.421190 0.808181 0.996141 13 6 0 -3.056807 -0.467986 -0.479438 14 6 0 -0.814545 -2.554458 -0.941474 15 6 0 0.474557 -1.415536 0.869725 16 6 0 -3.985491 -0.887743 0.477579 17 6 0 -3.549153 -0.280406 -1.777047 18 6 0 2.658455 -1.001099 1.070192 19 6 0 -5.327562 -1.112583 0.206103 20 6 0 -4.888648 -0.493077 -2.102010 21 6 0 -3.084927 2.704284 1.356083 22 6 0 2.416299 -1.385632 2.367685 23 6 0 -5.756779 -0.905723 -1.099520 24 6 0 3.951663 -0.572755 0.506307 25 6 0 -2.611854 3.799155 -0.368140 26 6 0 5.139246 -0.613987 1.258926 27 6 0 4.010814 -0.107310 -0.819320 28 6 0 6.345897 -0.201139 0.711879 29 6 0 5.213352 0.307410 -1.376615 30 6 0 6.392705 0.264629 -0.614117 31 6 0 7.636227 0.691121 -1.182598 32 1 0 -1.540983 -2.026100 1.019275 33 1 0 -0.359506 1.019332 1.139404 34 1 0 -1.841209 0.425653 1.925555 35 1 0 -0.158879 -2.148437 -1.712445 36 1 0 -1.805015 -2.721177 -1.371824 37 1 0 -0.415315 -3.518359 -0.614485 38 1 0 -1.052803 1.212440 -1.364468 39 1 0 -2.850141 0.033521 -2.542590 40 1 0 -6.007877 -1.435812 0.984255 41 1 0 -5.258279 -0.344624 -3.109980 42 1 0 -3.504667 2.338144 2.282334 43 1 0 3.104592 -1.445433 3.197562 44 1 0 -2.617166 4.566074 -1.130042 45 1 0 5.127239 -0.977063 2.280994 46 1 0 3.098148 -0.075210 -1.402118 47 1 0 7.255157 -0.238573 1.301760 48 1 0 5.246846 0.665947 -2.399680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457583 0.000000 3 F 8.784493 4.697074 0.000000 4 O 4.674963 4.289110 6.324005 0.000000 5 N 5.155358 3.642766 6.245113 2.954563 0.000000 6 N 2.575860 5.338005 8.756420 3.149219 4.802185 7 N 6.021776 4.783942 6.616475 2.806757 1.362279 8 N 7.242200 5.020506 6.470801 4.819633 2.199063 9 N 9.388164 12.862915 15.851589 9.567668 11.047225 10 C 3.913738 2.906327 5.694551 1.413687 2.498437 11 C 2.854354 3.110380 6.392897 2.404876 3.867850 12 C 3.743289 2.972531 6.414677 2.420161 1.457454 13 C 5.060678 2.381942 4.152078 2.432485 2.948433 14 C 3.922588 4.126607 6.419978 2.829399 5.063888 15 C 1.768499 4.155892 7.867705 3.051565 4.330732 16 C 5.261368 1.363008 3.601370 3.752307 3.506996 17 C 6.304471 3.629592 3.624828 2.762167 3.700683 18 C 2.554217 6.269532 10.021437 4.438880 5.672146 19 C 6.561747 2.344075 2.353298 4.887275 4.552746 20 C 7.443158 4.124157 2.363614 4.154450 4.703515 21 C 6.040745 3.852523 6.157228 4.231517 1.348350 22 C 1.725421 6.026381 10.193871 5.194647 5.923442 23 C 7.528235 3.603187 1.347453 5.014514 5.039114 24 C 4.000363 7.645590 11.182516 5.224101 6.603761 25 C 7.163260 5.423262 6.704749 4.054563 2.099989 26 C 4.729097 8.739252 12.489296 6.597835 7.739314 27 C 4.998042 8.070474 11.126628 4.928797 6.659667 28 C 6.106560 10.013474 13.596017 7.515092 8.744654 29 C 6.318789 9.433650 12.350866 6.095796 7.801774 30 C 6.798241 10.333819 13.540946 7.306323 8.779785 31 C 8.226543 11.725277 14.803642 8.529976 10.010768 32 H 2.780858 2.353677 6.086637 3.314587 4.138790 33 H 3.351901 3.896308 7.469962 2.606864 2.077617 34 H 3.478418 2.310726 6.369325 3.366453 2.063602 35 H 4.396068 4.981467 6.980444 2.540937 5.224346 36 H 4.792158 3.946026 5.489967 3.113943 5.218880 37 H 3.806422 4.633744 7.103606 3.859607 5.974480 38 H 5.276016 4.629982 6.438368 0.978157 2.462051 39 H 6.520611 4.506284 4.508743 2.339896 3.893332 40 H 6.955272 2.578506 2.616222 5.859020 5.251833 41 H 8.399980 5.207719 2.603164 4.774821 5.498988 42 H 5.943786 3.474263 6.167609 4.903225 2.136897 43 H 2.457793 6.838930 11.153089 6.242427 6.757207 44 H 8.098456 6.428130 7.214908 4.653272 3.141503 45 H 4.459626 8.715984 12.724777 7.100413 7.999705 46 H 4.926664 7.452112 10.206561 3.994617 5.999576 47 H 6.805867 10.871023 14.588051 8.555675 9.653751 48 H 7.141063 9.908691 12.471244 6.240757 8.094130 6 7 8 9 10 6 N 0.000000 7 N 5.092509 0.000000 8 N 6.960247 2.263520 0.000000 9 N 7.633631 10.642119 12.615624 0.000000 10 C 3.241514 3.009684 4.532244 10.400031 0.000000 11 C 2.504529 4.492448 5.983152 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411317 1.555437 13 C 4.693645 3.474146 4.460143 11.857893 1.542538 14 C 3.050990 5.430213 7.080514 10.145193 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538376 4.359459 4.739072 12.953579 2.585484 17 C 5.533396 3.768996 4.793829 12.268260 2.560017 18 C 1.384441 6.012513 7.770597 6.883894 4.468700 19 C 6.874407 5.290696 5.302368 14.259847 3.879737 20 C 6.870976 4.801305 5.348181 13.630009 3.857804 21 C 6.051683 2.209456 1.326262 12.223758 3.629637 22 C 2.320325 6.532471 7.996596 7.796695 4.857185 23 C 7.427015 5.450257 5.564815 14.544832 4.347098 24 C 2.462242 6.700524 8.589654 5.409710 5.570158 25 C 6.402055 1.327313 1.358541 11.662786 4.163408 26 C 3.756077 7.885367 9.661407 4.843463 6.865988 27 C 2.839147 6.478347 8.550154 4.846445 5.619289 28 C 4.892883 8.727878 10.568900 3.518430 7.961455 29 C 4.227273 7.475782 9.559886 3.520947 6.910819 30 C 5.089623 8.551521 10.529235 2.596307 7.988909 31 C 6.487795 9.674372 11.654771 1.164033 9.306509 32 H 3.334805 5.009849 6.144704 10.967223 2.150546 33 H 2.937439 2.743818 4.173471 9.426978 2.165717 34 H 4.051307 3.318353 3.932517 11.096048 2.198730 35 H 2.827603 5.330975 7.220699 9.365195 2.846585 36 H 4.087762 5.565716 7.049371 11.111076 2.785710 37 H 3.283499 6.432211 8.038001 10.195576 3.518495 38 H 3.791743 1.953776 4.091988 9.705726 1.947463 39 H 5.313820 3.614354 5.023481 11.576240 2.721008 40 H 7.600917 6.122091 5.853168 15.093025 4.741138 41 H 7.618099 5.378657 5.937732 14.050920 4.728058 42 H 6.403145 3.239100 2.152896 12.836424 4.033930 43 H 3.363211 7.399815 8.747859 7.766868 5.879751 44 H 7.109313 2.106054 2.153127 11.815285 5.000956 45 H 4.119030 8.312107 9.931714 5.643786 7.164694 46 H 2.457035 5.730433 7.888730 5.664870 4.831862 47 H 5.859347 9.679991 11.443501 3.498818 8.942889 48 H 4.855040 7.596791 9.742379 3.503370 7.229700 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541654 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175930 3.117804 1.398046 3.853122 4.508256 17 C 3.587690 3.661123 1.400493 3.653433 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457547 4.424165 2.458007 4.874757 5.847800 20 C 4.763359 4.828569 2.447246 4.711099 6.200493 21 C 4.941912 2.548094 3.665136 6.171529 5.466205 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091762 5.111418 2.804633 5.212387 6.554951 24 C 4.958616 5.569064 7.078228 5.360966 3.596194 25 C 5.686904 3.496408 4.291720 6.627777 6.184759 26 C 6.194852 6.717957 8.379649 6.637381 4.749030 27 C 5.235701 5.800060 7.084975 5.411797 4.131517 28 C 7.387084 7.837549 9.481628 7.716451 5.997691 29 C 6.600335 7.063844 8.354741 6.686941 5.520033 30 C 7.569652 7.996583 9.478826 7.745894 6.328445 31 C 8.946678 9.316513 10.778633 9.055798 7.742063 32 H 1.093561 2.836905 2.640375 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587851 34 H 2.782073 1.089290 2.839059 4.260863 3.141262 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724918 4.037387 1.093349 2.723346 38 H 3.237058 2.423141 2.761004 3.798054 3.772361 39 H 3.776799 3.894177 2.133264 3.661265 4.979687 40 H 5.166474 5.106206 3.433351 5.650708 6.483478 41 H 5.647085 5.736937 3.432412 5.415954 7.060476 42 H 5.131157 2.887205 3.962616 6.447267 5.649761 43 H 4.968757 5.514321 7.241448 5.806995 3.512378 44 H 6.537304 4.480265 5.094932 7.347584 7.024065 45 H 6.384088 6.907957 8.652037 6.940985 4.881740 46 H 4.579950 5.191960 6.236111 4.654894 3.720346 47 H 8.327716 8.744604 10.467181 8.689966 6.895536 48 H 7.060014 7.484286 8.597894 7.016968 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671286 6.867355 0.000000 19 C 1.387590 2.790724 8.033402 0.000000 20 C 2.761474 1.394661 8.202422 2.429777 0.000000 21 C 3.805974 4.352055 6.840910 4.573875 5.043306 22 C 6.693527 7.347580 1.374771 8.044524 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943453 7.846108 1.474391 9.299760 9.217417 25 C 4.956726 4.416602 7.272372 5.641807 5.158813 26 C 9.162220 9.209597 2.517896 10.531434 10.576823 27 C 8.138299 7.622355 2.489575 9.448138 8.999697 28 C 10.356828 10.203580 3.790191 11.719905 11.585258 29 C 9.459658 8.791323 3.771811 10.753243 10.159596 30 C 10.498891 10.024470 4.287609 11.829376 11.404249 31 C 11.845392 11.243218 5.719867 13.162129 12.614283 32 H 2.750438 3.860001 4.323019 3.979189 4.826950 33 H 4.150026 4.513186 3.632496 5.486136 5.771246 34 H 2.901653 4.138218 4.797317 4.180591 5.133443 35 H 4.585686 3.871391 4.122720 5.609733 5.026202 36 H 3.396506 3.027141 5.370724 4.181599 3.873810 37 H 4.567155 4.653690 4.315414 5.530940 5.601409 38 H 4.050255 2.937784 4.959915 5.113315 4.262214 39 H 3.355468 1.083154 6.668378 3.873819 2.151029 40 H 2.155724 3.873639 8.677654 1.082972 3.415620 41 H 3.845198 2.168397 8.976607 3.404551 1.083821 42 H 3.727556 4.830875 7.113643 4.420542 5.399415 43 H 7.614368 8.389061 2.218597 8.953259 9.637653 44 H 5.848151 4.977508 7.979137 6.432625 5.630219 45 H 9.289894 9.603791 2.749821 10.659568 10.943627 46 H 7.373697 6.661027 2.676362 8.640318 8.028286 47 H 11.289502 11.234496 4.665269 12.660535 12.614374 48 H 9.794315 8.868644 4.638838 11.035006 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118684 8.891064 0.000000 24 C 7.808630 2.546142 9.845983 0.000000 25 C 2.096542 7.723281 5.706256 7.934608 0.000000 26 C 8.868901 3.039610 11.152163 1.406588 9.066572 27 C 7.936434 3.785972 9.804175 1.406209 7.702192 28 C 9.889233 4.425659 12.257747 2.431607 9.869655 29 C 9.059475 4.970883 11.040482 2.431450 8.628044 30 C 9.982942 5.237014 12.215372 2.813406 9.676541 31 C 11.200039 6.645680 13.488121 4.245680 10.739942 32 H 4.987357 4.229478 4.849482 5.704779 6.083196 33 H 3.211531 3.872676 6.152168 4.639152 3.882418 34 H 2.657685 4.647860 5.123996 6.047185 4.151559 35 H 6.444108 4.884759 5.766845 4.929725 6.572526 36 H 6.206068 5.795437 4.357346 6.425140 6.646285 37 H 7.052039 4.632483 5.965934 5.385467 7.644049 38 H 3.708980 5.719581 5.165676 5.633063 3.180315 39 H 4.731569 7.338950 3.378339 7.478495 4.354883 40 H 5.081563 8.537162 2.164755 10.008284 6.384891 41 H 5.827951 9.486182 2.145993 9.897101 5.629579 42 H 1.080824 6.995115 5.199194 8.199052 3.155421 43 H 7.676024 1.079824 9.863067 2.953294 8.538014 44 H 3.141000 8.543575 6.308618 8.499101 1.081058 45 H 9.046958 2.742926 11.397141 2.166785 9.472261 46 H 7.318721 4.048893 8.898935 2.148982 6.977387 47 H 10.750846 5.085911 13.248460 3.414307 10.791187 48 H 9.363708 5.911746 11.191082 3.414182 8.700765 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728171 3.730024 2.459700 2.460731 1.432275 32 H 6.832053 6.155049 8.101101 7.537015 8.417767 33 H 5.737447 4.919920 6.828964 6.155804 7.016891 34 H 7.088865 6.485719 8.300275 7.790066 8.618190 35 H 6.265278 4.727600 7.209814 5.916488 7.067706 36 H 7.719058 6.400111 8.782355 7.643941 8.757384 37 H 6.542033 5.591764 7.647037 6.848302 7.788462 38 H 6.968465 5.261097 7.813461 6.331186 7.543007 39 H 8.871364 7.075464 9.757753 8.151959 9.444714 40 H 11.180752 10.266059 12.418307 11.598643 12.618270 41 H 11.281331 9.550891 12.218187 10.634132 11.930883 42 H 9.191283 8.490168 10.293099 9.670349 10.518881 43 H 2.930773 4.329798 4.270005 5.333144 5.316474 44 H 9.628195 8.115860 10.317727 8.917064 9.997319 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977618 2.631078 1.779307 0.000000 35 H 8.313092 3.063898 4.267090 4.763530 0.000000 36 H 10.040748 2.504037 4.731508 4.558131 1.775899 37 H 9.103285 2.482567 4.865171 4.903082 1.774250 38 H 8.706554 4.050764 2.605250 3.473452 3.495094 39 H 10.594618 4.317732 4.553258 4.597393 3.562720 40 H 13.977863 4.505865 6.160836 4.659638 6.480032 41 H 13.078832 5.804860 6.626886 6.134028 5.586657 42 H 11.782952 4.949545 3.596886 2.559688 6.876188 43 H 6.654801 5.163669 4.723459 5.438742 5.937392 44 H 10.961300 7.016729 4.777739 5.204024 7.174053 45 H 4.590679 6.867138 5.949218 7.117107 6.727757 46 H 4.607560 5.584858 4.428626 5.976748 3.873344 47 H 2.679847 8.980374 7.719571 9.141891 8.228057 48 H 2.681615 8.062939 6.639365 8.306980 6.133099 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832114 0.000000 39 H 3.170385 4.718243 2.451172 0.000000 40 H 4.986715 6.178166 6.089541 4.956700 0.000000 41 H 4.538086 6.305109 4.812202 2.502809 4.302947 42 H 6.468262 7.227329 4.536300 5.386982 4.711030 43 H 6.827229 5.587349 6.720144 8.402113 9.377415 44 H 7.336353 8.394761 3.707971 4.753273 7.210396 45 H 8.027525 6.749955 7.501749 9.376931 11.219750 46 H 5.571630 4.981974 4.346246 6.057610 9.511346 47 H 9.767194 8.559505 8.845134 10.815272 13.320745 48 H 7.890363 7.263291 6.407487 8.122905 11.938895 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670424 0.000000 44 H 5.916974 4.170808 9.359749 0.000000 45 H 11.718429 9.246643 2.269486 10.116193 0.000000 46 H 8.533420 7.937041 4.799438 7.367521 4.300682 47 H 13.268789 11.107421 4.719932 11.245491 2.456074 48 H 10.577497 10.065112 6.354234 8.869367 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693685 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3061430228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3084 367. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000256 -0.000001093 -0.000000797 2 9 0.000000183 -0.000001094 -0.000000384 3 9 -0.000000001 -0.000000008 -0.000000106 4 8 -0.000000067 0.000000532 0.000000180 5 7 -0.000000187 -0.000000489 0.000001075 6 7 0.000000176 0.000000024 -0.000000516 7 7 -0.000000231 0.000000044 0.000001334 8 7 -0.000000306 -0.000000678 0.000001964 9 7 -0.000000151 0.000001526 0.000000053 10 6 0.000000009 -0.000000064 0.000000021 11 6 0.000000155 -0.000000234 -0.000000639 12 6 -0.000000042 -0.000000597 0.000000490 13 6 -0.000000019 -0.000000060 0.000000020 14 6 0.000000160 0.000000356 -0.000001069 15 6 0.000000142 -0.000000350 -0.000000555 16 6 0.000000127 -0.000000600 0.000000008 17 6 -0.000000068 0.000000493 0.000000058 18 6 0.000000132 -0.000000246 -0.000000592 19 6 0.000000137 -0.000000569 -0.000000167 20 6 -0.000000062 0.000000518 0.000000041 21 6 -0.000000217 -0.000000858 0.000001454 22 6 0.000000224 -0.000000840 -0.000000726 23 6 -0.000000007 -0.000000026 -0.000000077 24 6 0.000000045 0.000000121 -0.000000439 25 6 -0.000000367 -0.000000092 0.000001902 26 6 0.000000120 -0.000000108 -0.000000508 27 6 -0.000000008 0.000000735 -0.000000206 28 6 0.000000071 0.000000258 -0.000000445 29 6 -0.000000065 0.000001094 -0.000000040 30 6 -0.000000059 0.000000851 -0.000000177 31 6 -0.000000253 0.000001168 0.000000026 32 1 0.000000205 -0.000000607 -0.000000792 33 1 -0.000000039 -0.000000552 0.000000516 34 1 0.000000044 -0.000001042 0.000000331 35 1 0.000000104 0.000000759 -0.000000922 36 1 0.000000160 0.000000456 -0.000001093 37 1 0.000000277 0.000000242 -0.000001524 38 1 -0.000000183 0.000000521 0.000000648 39 1 -0.000000146 0.000000887 0.000000199 40 1 0.000000167 -0.000000984 -0.000000302 41 1 -0.000000138 0.000000933 0.000000148 42 1 -0.000000092 -0.000001344 0.000001264 43 1 0.000000292 -0.000001172 -0.000000754 44 1 -0.000000471 0.000000270 0.000002237 45 1 0.000000197 -0.000000597 -0.000000655 46 1 -0.000000072 0.000000919 -0.000000141 47 1 0.000000067 0.000000045 -0.000000442 48 1 -0.000000197 0.000001552 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002237 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000025 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -5.46D-12 DEPred=-1.57D-11 R= 3.47D-01 Trust test= 3.47D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-8.93172402D-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= 1.68653420D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 -0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 -0.00000 0.00000 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0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13760 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00000 -0.00000 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.779237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753661 -1.798313 2.573597 2 9 0 -3.572324 -1.095907 1.759670 3 9 0 -7.055160 -1.116415 -1.391827 4 8 0 -0.881663 0.251768 -1.296566 5 7 0 -2.100867 2.061816 0.695095 6 7 0 1.546231 -1.029830 0.246298 7 7 0 -1.783328 2.763935 -0.428293 8 7 0 -3.431131 3.812775 0.715474 9 7 0 8.647345 1.037870 -1.643442 10 6 0 -1.568006 -0.225718 -0.156630 11 6 0 -0.895567 -1.586820 0.253543 12 6 0 -1.421192 0.808186 0.996138 13 6 0 -3.056806 -0.467986 -0.479438 14 6 0 -0.814543 -2.554459 -0.941468 15 6 0 0.474558 -1.415530 0.869729 16 6 0 -3.985489 -0.887742 0.477581 17 6 0 -3.549153 -0.280413 -1.777048 18 6 0 2.658456 -1.001096 1.070194 19 6 0 -5.327559 -1.112585 0.206106 20 6 0 -4.888649 -0.493086 -2.102010 21 6 0 -3.084933 2.704286 1.356075 22 6 0 2.416298 -1.385621 2.367689 23 6 0 -5.756778 -0.905731 -1.099517 24 6 0 3.951664 -0.572755 0.506309 25 6 0 -2.611861 3.799153 -0.368153 26 6 0 5.139255 -0.614028 1.258914 27 6 0 4.010809 -0.107274 -0.819306 28 6 0 6.345905 -0.201180 0.711867 29 6 0 5.213347 0.307446 -1.376601 30 6 0 6.392707 0.264627 -0.614115 31 6 0 7.636229 0.691118 -1.182596 32 1 0 -1.540982 -2.026094 1.019279 33 1 0 -0.359508 1.019339 1.139399 34 1 0 -1.841209 0.425660 1.925552 35 1 0 -0.158876 -2.148439 -1.712439 36 1 0 -1.805012 -2.721179 -1.371818 37 1 0 -0.415313 -3.518358 -0.614476 38 1 0 -1.052803 1.212440 -1.364473 39 1 0 -2.850143 0.033513 -2.542592 40 1 0 -6.007874 -1.435812 0.984260 41 1 0 -5.258280 -0.344638 -3.109980 42 1 0 -3.504672 2.338148 2.282326 43 1 0 3.104591 -1.445415 3.197567 44 1 0 -2.617176 4.566070 -1.130057 45 1 0 5.127252 -0.977137 2.280971 46 1 0 3.098138 -0.075144 -1.402094 47 1 0 7.255171 -0.238646 1.301738 48 1 0 5.246837 0.666012 -2.399655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457577 0.000000 3 F 8.784490 4.697074 0.000000 4 O 4.674963 4.289109 6.324007 0.000000 5 N 5.155355 3.642763 6.245112 2.954563 0.000000 6 N 2.575860 5.338002 8.756419 3.149221 4.802189 7 N 6.021774 4.783939 6.616474 2.806757 1.362279 8 N 7.242197 5.020502 6.470798 4.819633 2.199063 9 N 9.388163 12.862911 15.851591 9.567669 11.047229 10 C 3.913737 2.906325 5.694551 1.413687 2.498437 11 C 2.854354 3.110377 6.392895 2.404877 3.867849 12 C 3.743287 2.972528 6.414676 2.420161 1.457454 13 C 5.060677 2.381942 4.152078 2.432486 2.948432 14 C 3.922589 4.126605 6.419976 2.829400 5.063887 15 C 1.768499 4.155888 7.867703 3.051565 4.330732 16 C 5.261365 1.363008 3.601370 3.752307 3.506993 17 C 6.304470 3.629592 3.624829 2.762169 3.700684 18 C 2.554217 6.269528 10.021436 4.438881 5.672150 19 C 6.561743 2.344075 2.353298 4.887276 4.552744 20 C 7.443156 4.124157 2.363614 4.154453 4.703515 21 C 6.040741 3.852519 6.157226 4.231517 1.348350 22 C 1.725421 6.026377 10.193869 5.194647 5.923443 23 C 7.528232 3.603187 1.347453 5.014516 5.039112 24 C 4.000363 7.645587 11.182516 5.224103 6.603767 25 C 7.163257 5.423258 6.704746 4.054562 2.099988 26 C 4.729097 8.739254 12.489298 6.597843 7.739340 27 C 4.998042 8.070465 11.126626 4.928790 6.659650 28 C 6.106560 10.013476 13.596019 7.515099 8.744678 29 C 6.318789 9.433643 12.350866 6.095790 7.801760 30 C 6.798241 10.333816 13.540947 7.306324 8.779790 31 C 8.226542 11.725274 14.803644 8.529977 10.010772 32 H 2.780859 2.353673 6.086633 3.314588 4.138789 33 H 3.351900 3.896305 7.469961 2.606864 2.077618 34 H 3.478414 2.310723 6.369324 3.366453 2.063602 35 H 4.396069 4.981465 6.980444 2.540938 5.224347 36 H 4.792159 3.946025 5.489965 3.113944 5.218879 37 H 3.806424 4.633741 7.103603 3.859609 5.974480 38 H 5.276015 4.629980 6.438369 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339899 3.893333 40 H 6.955268 2.578507 2.616222 5.859021 5.251831 41 H 8.399979 5.207719 2.603165 4.774824 5.498988 42 H 5.943781 3.474259 6.167607 4.903225 2.136897 43 H 2.457794 6.838926 11.153086 6.242426 6.757205 44 H 8.098454 6.428126 7.214905 4.653271 3.141503 45 H 4.459626 8.715990 12.724780 7.100425 7.999746 46 H 4.926663 7.452098 10.206557 3.994599 5.999537 47 H 6.805867 10.871028 14.588055 8.555686 9.653786 48 H 7.141062 9.908680 12.471242 6.240746 8.094102 6 7 8 9 10 6 N 0.000000 7 N 5.092514 0.000000 8 N 6.960250 2.263520 0.000000 9 N 7.633631 10.642125 12.615632 0.000000 10 C 3.241515 3.009683 4.532243 10.400032 0.000000 11 C 2.504529 4.492448 5.983150 10.077436 1.572582 12 C 3.570176 2.446447 3.625767 10.411319 1.555437 13 C 4.693646 3.474144 4.460141 11.857895 1.542538 14 C 3.050989 5.430212 7.080512 10.145192 2.570352 15 C 1.298427 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359457 4.739068 12.953579 2.585483 17 C 5.533397 3.768996 4.793827 12.268263 2.560017 18 C 1.384441 6.012518 7.770602 6.883894 4.468701 19 C 6.874406 5.290694 5.302364 14.259847 3.879736 20 C 6.870976 4.801305 5.348179 13.630012 3.857804 21 C 6.051686 2.209457 1.326262 12.223763 3.629637 22 C 2.320325 6.532473 7.996598 7.796693 4.857185 23 C 7.427015 5.450256 5.564812 14.544834 4.347098 24 C 2.462242 6.700531 8.589662 5.409710 5.570160 25 C 6.402059 1.327313 1.358541 11.662794 4.163407 26 C 3.756076 7.885395 9.661440 4.843463 6.865996 27 C 2.839149 6.478330 8.550134 4.846445 5.619283 28 C 4.892882 8.727904 10.568930 3.518430 7.961462 29 C 4.227275 7.475767 9.559870 3.520947 6.910813 30 C 5.089623 8.551528 10.529243 2.596307 7.988910 31 C 6.487794 9.674378 11.654778 1.164033 9.306510 32 H 3.334805 5.009848 6.144701 10.967223 2.150546 33 H 2.937442 2.743818 4.173472 9.426980 2.165717 34 H 4.051308 3.318353 3.932517 11.096049 2.198730 35 H 2.827601 5.330976 7.220699 9.365194 2.846585 36 H 4.087761 5.565715 7.049369 11.111076 2.785710 37 H 3.283497 6.432211 8.038000 10.195575 3.518495 38 H 3.791746 1.953776 4.091988 9.705729 1.947463 39 H 5.313822 3.614355 5.023481 11.576244 2.721009 40 H 7.600915 6.122089 5.853164 15.093024 4.741138 41 H 7.618100 5.378658 5.937731 14.050924 4.728058 42 H 6.403148 3.239100 2.152896 12.836428 4.033929 43 H 3.363211 7.399814 8.747858 7.766865 5.879751 44 H 7.109318 2.106054 2.153128 11.815295 5.000954 45 H 4.119027 8.312151 9.931765 5.643786 7.164706 46 H 2.457038 5.730390 7.888686 5.664870 4.831847 47 H 5.859345 9.680029 11.443547 3.498818 8.942900 48 H 4.855042 7.596760 9.742344 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097512 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175928 3.117802 1.398045 3.853120 4.508254 17 C 3.587689 3.661123 1.400493 3.653432 4.948147 18 C 3.693382 4.463464 5.945569 4.303654 2.231895 19 C 4.457544 4.424163 2.458007 4.874755 5.847797 20 C 4.763358 4.828570 2.447246 4.711098 6.200493 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628204 6.237232 4.770224 2.452578 23 C 5.091760 5.111417 2.804633 5.212386 6.554950 24 C 4.958616 5.569067 7.078229 5.360964 3.596194 25 C 5.686903 3.496408 4.291717 6.627776 6.184760 26 C 6.194850 6.717976 8.379654 6.637369 4.749028 27 C 5.235703 5.800046 7.084970 5.411808 4.131518 28 C 7.387082 7.837565 9.481634 7.716441 5.997691 29 C 6.600337 7.063833 8.354737 6.686950 5.520033 30 C 7.569652 7.996586 9.478827 7.745893 6.328445 31 C 8.946677 9.316515 10.778634 9.055797 7.742063 32 H 1.093561 2.836905 2.640374 2.156713 2.111292 33 H 2.804312 1.091917 3.479683 4.160420 2.587852 34 H 2.782073 1.089290 2.839059 4.260862 3.141261 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723346 38 H 3.237059 2.423141 2.761004 3.798055 3.772362 39 H 3.776799 3.894179 2.133264 3.661265 4.979688 40 H 5.166472 5.106204 3.433351 5.650706 6.483475 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131155 2.887205 3.962614 6.447265 5.649760 43 H 4.968757 5.514319 7.241447 5.806996 3.512379 44 H 6.537303 4.480265 5.094929 7.347583 7.024065 45 H 6.384084 6.907987 8.652046 6.940964 4.881737 46 H 4.579953 5.191929 6.236101 4.654917 3.720348 47 H 8.327714 8.744628 10.467189 8.689951 6.895535 48 H 7.060016 7.484265 8.597887 7.016984 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671285 6.867356 0.000000 19 C 1.387590 2.790724 8.033400 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805971 4.352055 6.840913 4.573872 5.043305 22 C 6.693524 7.347580 1.374771 8.044521 8.610289 23 C 2.371714 2.392421 8.690967 1.389845 1.388854 24 C 7.943452 7.846110 1.474391 9.299759 9.217418 25 C 4.956723 4.416600 7.272378 5.641804 5.158812 26 C 9.162224 9.209603 2.517896 10.531437 10.576827 27 C 8.138293 7.622353 2.489575 9.448134 8.999696 28 C 10.356831 10.203585 3.790191 11.719907 11.585263 29 C 9.459653 8.791322 3.771811 10.753239 10.159596 30 C 10.498890 10.024473 4.287608 11.829375 11.404251 31 C 11.845391 11.243221 5.719866 13.162129 12.614286 32 H 2.750435 3.859999 4.323019 3.979185 4.826948 33 H 4.150024 4.513187 3.632500 5.486135 5.771246 34 H 2.901651 4.138219 4.797318 4.180589 5.133442 35 H 4.585685 3.871392 4.122718 5.609732 5.026202 36 H 3.396505 3.027140 5.370722 4.181597 3.873808 37 H 4.567153 4.653689 4.315411 5.530937 5.601407 38 H 4.050255 2.937786 4.959918 5.113315 4.262216 39 H 3.355468 1.083154 6.668380 3.873819 2.151029 40 H 2.155724 3.873639 8.677651 1.082972 3.415620 41 H 3.845198 2.168397 8.976608 3.404551 1.083821 42 H 3.727553 4.830875 7.113646 4.420538 5.399414 43 H 7.614365 8.389061 2.218597 8.953255 9.637652 44 H 5.848148 4.977506 7.979143 6.432622 5.630217 45 H 9.289900 9.603798 2.749820 10.659573 10.943632 46 H 7.373687 6.661021 2.676362 8.640310 8.028282 47 H 11.289508 11.234504 4.665269 12.660540 12.614380 48 H 9.794308 8.868641 4.638838 11.035001 10.205888 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118682 8.891062 0.000000 24 C 7.808636 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706253 7.934616 0.000000 26 C 8.868929 3.039610 11.152166 1.406588 9.066604 27 C 7.936416 3.785971 9.804172 1.406209 7.702173 28 C 9.889259 4.425659 12.257750 2.431607 9.869685 29 C 9.059459 4.970882 11.040481 2.431449 8.628028 30 C 9.982947 5.237013 12.215373 2.813405 9.676550 31 C 11.200044 6.645679 13.488123 4.245679 10.739951 32 H 4.987355 4.229478 4.849478 5.704779 6.083194 33 H 3.211532 3.872677 6.152168 4.639156 3.882419 34 H 2.657685 4.647859 5.123994 6.047187 4.151559 35 H 6.444108 4.884758 5.766845 4.929723 6.572526 36 H 6.206067 5.795437 4.357344 6.425139 6.646283 37 H 7.052038 4.632482 5.965931 5.385464 7.644048 38 H 3.708980 5.719582 5.165677 5.633067 3.180315 39 H 4.731570 7.338951 3.378339 7.478498 4.354883 40 H 5.081559 8.537158 2.164755 10.008282 6.384887 41 H 5.827951 9.486182 2.145993 9.897103 5.629578 42 H 1.080824 6.995114 5.199191 8.199057 3.155421 43 H 7.676022 1.079824 9.863065 2.953293 8.538014 44 H 3.141000 8.543577 6.308616 8.499110 1.081058 45 H 9.047004 2.742927 11.397145 2.166785 9.472311 46 H 7.318681 4.048891 8.898930 2.148982 6.977342 47 H 10.750886 5.085911 13.248465 3.414307 10.791231 48 H 9.363677 5.911744 11.191080 3.414182 8.700730 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405030 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537016 8.417767 33 H 5.737470 4.919903 6.828983 6.155791 7.016894 34 H 7.088881 6.485706 8.300290 7.790055 8.618191 35 H 6.265265 4.727612 7.209804 5.916498 7.067705 36 H 7.719047 6.400121 8.782346 7.643949 8.757383 37 H 6.542014 5.591780 7.647021 6.848315 7.788460 38 H 6.968481 5.261085 7.813476 6.331177 7.543011 39 H 8.871371 7.075464 9.757760 8.151959 9.444719 40 H 11.180753 10.266054 12.418308 11.598639 12.618269 41 H 11.281335 9.550892 12.218192 10.634133 11.930886 42 H 9.191310 8.490150 10.293123 9.670333 10.518886 43 H 2.930774 4.329795 4.270005 5.333140 5.316472 44 H 9.628230 8.115841 10.317760 8.917048 9.997329 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821034 0.000000 33 H 8.332538 3.268788 0.000000 34 H 9.977619 2.631076 1.779307 0.000000 35 H 8.313091 3.063898 4.267090 4.763529 0.000000 36 H 10.040748 2.504037 4.731509 4.558130 1.775899 37 H 9.103284 2.482567 4.865171 4.903080 1.774250 38 H 8.706557 4.050764 2.605249 3.473452 3.495096 39 H 10.594622 4.317732 4.553260 4.597394 3.562722 40 H 13.977862 4.505860 6.160834 4.659635 6.480031 41 H 13.078836 5.804858 6.626887 6.134029 5.586657 42 H 11.782956 4.949542 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723457 5.438740 5.937392 44 H 10.961310 7.016727 4.777739 5.204024 7.174053 45 H 4.590679 6.867134 5.949255 7.117136 6.727736 46 H 4.607560 5.584862 4.428588 5.976720 3.873371 47 H 2.679847 8.980371 7.719599 9.141913 8.228042 48 H 2.681615 8.062942 6.639340 8.306960 6.133118 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004900 4.832115 0.000000 39 H 3.170384 4.718243 2.451175 0.000000 40 H 4.986714 6.178163 6.089541 4.956700 0.000000 41 H 4.538085 6.305107 4.812205 2.502809 4.302947 42 H 6.468260 7.227327 4.536300 5.386982 4.711026 43 H 6.827229 5.587351 6.720144 8.402114 9.377411 44 H 7.336351 8.394760 3.707971 4.753272 7.210392 45 H 8.027505 6.749921 7.501773 9.376940 11.219754 46 H 5.571651 4.982007 4.346217 6.057605 9.511338 47 H 9.767179 8.559480 8.845155 10.815281 13.320749 48 H 7.890379 7.263316 6.407468 8.122903 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670421 0.000000 44 H 5.916973 4.170808 9.359749 0.000000 45 H 11.718433 9.246687 2.269491 10.116245 0.000000 46 H 8.533418 7.937003 4.799434 7.367474 4.300682 47 H 13.268796 11.107458 4.719934 11.245539 2.456075 48 H 10.577497 10.065082 6.354230 8.869330 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693688 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3063628887 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 103. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2448 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 103. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2442 728. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000318 -0.000001115 -0.000000857 2 9 0.000000110 -0.000001165 -0.000000047 3 9 0.000000016 -0.000000002 -0.000000098 4 8 -0.000000201 0.000000409 0.000000235 5 7 -0.000000082 -0.000000542 0.000001186 6 7 -0.000000064 -0.000000024 -0.000000463 7 7 -0.000000381 0.000000018 0.000001482 8 7 -0.000000276 -0.000000547 0.000001863 9 7 -0.000000183 0.000001512 0.000000070 10 6 -0.000000025 -0.000000111 0.000000114 11 6 0.000000155 -0.000000171 -0.000000629 12 6 0.000000009 -0.000000520 0.000000447 13 6 0.000000053 -0.000000044 -0.000000220 14 6 0.000000191 0.000000359 -0.000001081 15 6 0.000000191 -0.000000331 -0.000000719 16 6 0.000000047 -0.000000531 -0.000000423 17 6 -0.000000048 0.000000471 0.000000234 18 6 0.000000126 -0.000000273 -0.000000470 19 6 0.000000038 -0.000000578 -0.000000198 20 6 -0.000000093 0.000000494 0.000000122 21 6 -0.000000104 -0.000000988 0.000001297 22 6 0.000000258 -0.000000852 -0.000000654 23 6 0.000000125 0.000000002 -0.000000073 24 6 0.000000109 0.000000120 -0.000000394 25 6 -0.000000419 0.000000032 0.000001886 26 6 0.000000224 -0.000000087 -0.000000502 27 6 -0.000000042 0.000000758 -0.000000309 28 6 -0.000000003 0.000000276 -0.000000468 29 6 0.000000029 0.000001071 -0.000000019 30 6 0.000000020 0.000000870 -0.000000188 31 6 -0.000000308 0.000001157 0.000000037 32 1 0.000000309 -0.000000606 -0.000000815 33 1 -0.000000060 -0.000000537 0.000000533 34 1 0.000000080 -0.000001005 0.000000308 35 1 0.000000089 0.000000753 -0.000000920 36 1 0.000000180 0.000000457 -0.000001091 37 1 0.000000275 0.000000227 -0.000001538 38 1 -0.000000200 0.000000501 0.000000646 39 1 -0.000000118 0.000000906 0.000000212 40 1 0.000000170 -0.000000988 -0.000000292 41 1 -0.000000137 0.000000930 0.000000171 42 1 -0.000000116 -0.000001341 0.000001312 43 1 0.000000291 -0.000001164 -0.000000787 44 1 -0.000000477 0.000000280 0.000002250 45 1 0.000000177 -0.000000561 -0.000000638 46 1 -0.000000084 0.000000885 -0.000000155 47 1 0.000000041 0.000000069 -0.000000430 48 1 -0.000000210 0.000001527 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002250 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000057 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 2.55D-11 DEPred=-5.78D-12 R=-4.41D+00 Trust test=-4.41D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.56573625D-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= 1.68653438D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 -0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 -0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 -0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 -0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 -0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 0.00000 1.95481 A22 1.89041 -0.00000 0.00000 -0.00000 -0.00000 1.89041 A23 1.87390 -0.00000 0.00000 -0.00000 -0.00000 1.87390 A24 1.89394 -0.00000 0.00000 0.00000 0.00000 1.89394 A25 1.94178 -0.00000 0.00000 -0.00000 -0.00000 1.94178 A26 1.90803 0.00000 0.00000 -0.00000 -0.00000 1.90803 A27 2.14722 0.00000 0.00000 0.00000 0.00000 2.14723 A28 2.10850 -0.00000 0.00000 -0.00000 -0.00000 2.10850 A29 2.02744 -0.00000 0.00000 -0.00000 -0.00000 2.02744 A30 1.92448 0.00000 0.00000 -0.00000 -0.00000 1.92448 A31 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A32 1.91891 0.00000 0.00000 0.00000 0.00000 1.91891 A33 1.90008 -0.00000 0.00000 -0.00000 -0.00000 1.90008 A34 1.89668 -0.00000 0.00000 0.00000 0.00000 1.89668 A35 1.89047 -0.00000 0.00000 -0.00000 -0.00000 1.89047 A36 1.97864 -0.00000 0.00000 -0.00000 -0.00000 1.97864 A37 2.10728 0.00000 0.00000 -0.00000 -0.00000 2.10728 A38 2.19676 -0.00000 0.00000 0.00000 0.00000 2.19676 A39 2.08105 0.00000 0.00000 0.00000 0.00000 2.08105 A40 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 A41 2.16181 -0.00000 0.00000 -0.00000 -0.00000 2.16181 A42 2.13307 0.00000 0.00000 0.00000 0.00000 2.13307 A43 2.05646 -0.00000 0.00000 -0.00000 -0.00000 2.05646 A44 2.09363 -0.00000 0.00000 0.00000 0.00000 2.09363 A45 1.99802 -0.00000 0.00000 -0.00000 -0.00000 1.99802 A46 2.07496 -0.00000 0.00000 -0.00000 -0.00000 2.07496 A47 2.21019 0.00000 0.00000 0.00000 0.00000 2.21020 A48 2.04695 -0.00000 0.00000 -0.00000 -0.00000 2.04695 A49 2.11223 0.00000 0.00000 -0.00000 -0.00000 2.11223 A50 2.12400 0.00000 0.00000 0.00000 0.00000 2.12400 A51 2.06856 0.00000 0.00000 -0.00000 -0.00000 2.06856 A52 2.12159 -0.00000 0.00000 0.00000 0.00000 2.12159 A53 2.09303 -0.00000 0.00000 -0.00000 -0.00000 2.09303 A54 1.93048 0.00000 0.00000 0.00000 0.00000 1.93048 A55 2.14376 -0.00000 0.00000 0.00000 0.00000 2.14376 A56 2.20893 -0.00000 0.00000 -0.00000 -0.00000 2.20893 A57 1.92758 -0.00000 0.00000 0.00000 0.00000 1.92758 A58 2.10512 0.00000 0.00000 -0.00000 -0.00000 2.10512 A59 2.25048 0.00000 0.00000 0.00000 0.00000 2.25048 A60 2.06928 -0.00000 0.00000 -0.00000 -0.00000 2.06928 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08538 A62 2.12852 0.00000 0.00000 0.00000 0.00000 2.12852 A63 2.12633 -0.00000 0.00000 0.00000 0.00000 2.12633 A64 2.08701 0.00000 0.00000 0.00000 0.00000 2.08701 A65 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 A66 2.00468 -0.00000 0.00000 -0.00000 -0.00000 2.00468 A67 2.12284 0.00000 0.00000 0.00000 0.00000 2.12284 A68 2.15565 0.00000 0.00000 0.00000 0.00000 2.15565 A69 2.11122 -0.00000 0.00000 0.00000 0.00000 2.11122 A70 2.09975 -0.00000 0.00000 0.00000 0.00000 2.09975 A71 2.07220 0.00000 0.00000 -0.00000 -0.00000 2.07220 A72 2.11012 -0.00000 0.00000 0.00000 0.00000 2.11012 A73 2.07317 0.00000 0.00000 -0.00000 -0.00000 2.07317 A74 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A75 2.09349 0.00000 0.00000 0.00000 0.00000 2.09349 A76 2.09942 -0.00000 0.00000 -0.00000 -0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 0.00000 0.00000 0.00000 0.00000 2.09434 A79 2.09900 -0.00000 0.00000 -0.00000 -0.00000 2.09900 A80 2.08984 0.00000 0.00000 0.00000 0.00000 2.08984 A81 2.08735 0.00000 0.00000 -0.00000 -0.00000 2.08735 A82 2.09647 -0.00000 0.00000 0.00000 0.00000 2.09647 A83 2.09936 -0.00000 0.00000 0.00000 0.00000 2.09936 A84 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00629 0.00000 0.00000 0.00000 0.00000 0.00629 D2 3.11567 0.00000 0.00000 0.00000 0.00000 3.11567 D3 -0.00381 -0.00000 0.00000 -0.00000 -0.00000 -0.00381 D4 3.13412 -0.00000 0.00000 0.00001 0.00001 3.13413 D5 -2.78591 0.00000 0.00000 0.00000 0.00000 -2.78591 D6 -0.70834 -0.00000 0.00000 0.00000 0.00000 -0.70834 D7 1.41771 -0.00000 0.00000 0.00000 0.00000 1.41771 D8 3.11921 0.00000 0.00000 0.00000 0.00000 3.11921 D9 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D10 -0.99501 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00777 D29 3.13872 0.00000 0.00000 -0.00000 -0.00000 3.13872 D30 -0.90958 0.00000 0.00000 0.00000 0.00000 -0.90957 D31 1.26240 0.00000 0.00000 0.00000 0.00000 1.26240 D32 -2.97310 0.00000 0.00000 0.00000 0.00000 -2.97310 D33 -2.97728 0.00000 0.00000 0.00000 0.00000 -2.97728 D34 -0.80531 0.00000 0.00000 0.00000 0.00000 -0.80530 D35 1.24238 0.00000 0.00000 0.00000 0.00000 1.24238 D36 1.18469 -0.00000 0.00000 -0.00000 -0.00000 1.18469 D37 -2.92651 -0.00000 0.00000 -0.00000 -0.00000 -2.92652 D38 -0.87883 -0.00000 0.00000 -0.00000 -0.00000 -0.87884 D39 1.15574 -0.00000 0.00000 -0.00000 -0.00000 1.15574 D40 -0.93024 -0.00000 0.00000 -0.00000 -0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 -0.00000 -0.00000 -3.03004 D42 -3.08073 -0.00000 0.00000 -0.00000 -0.00000 -3.08074 D43 1.11647 -0.00000 0.00000 -0.00000 -0.00000 1.11647 D44 -0.98333 -0.00000 0.00000 -0.00000 -0.00000 -0.98333 D45 -0.97179 0.00000 0.00000 -0.00000 -0.00000 -0.97179 D46 -3.05777 0.00000 0.00000 -0.00000 -0.00000 -3.05777 D47 1.12562 0.00000 0.00000 -0.00000 -0.00000 1.12562 D48 -3.09331 -0.00000 0.00000 -0.00000 -0.00000 -3.09331 D49 0.05500 -0.00000 0.00000 -0.00000 -0.00000 0.05500 D50 1.13355 0.00000 0.00000 0.00000 0.00000 1.13355 D51 -2.00132 0.00000 0.00000 -0.00000 -0.00000 -2.00133 D52 -0.98189 -0.00000 0.00000 -0.00000 -0.00000 -0.98189 D53 2.16642 -0.00000 0.00000 -0.00000 -0.00000 2.16642 D54 1.12641 -0.00000 0.00000 -0.00000 -0.00000 1.12641 D55 -0.97751 -0.00000 0.00000 -0.00000 -0.00000 -0.97751 D56 -3.06581 -0.00000 0.00000 -0.00000 -0.00000 -3.06581 D57 -1.07906 0.00000 0.00000 -0.00000 -0.00000 -1.07906 D58 3.10021 0.00000 0.00000 0.00000 0.00000 3.10021 D59 1.01190 0.00000 0.00000 0.00000 0.00000 1.01190 D60 -3.12129 0.00000 0.00000 0.00000 0.00000 -3.12129 D61 1.05798 0.00000 0.00000 0.00000 0.00000 1.05798 D62 -1.03032 0.00000 0.00000 0.00000 0.00000 -1.03032 D63 1.96595 -0.00000 0.00000 0.00000 0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 0.00000 0.00000 -1.21213 D65 -2.13129 -0.00000 0.00000 0.00000 0.00000 -2.13129 D66 0.97382 -0.00000 0.00000 0.00000 0.00000 0.97382 D67 -0.07132 -0.00000 0.00000 0.00000 0.00000 -0.07132 D68 3.03378 -0.00000 0.00000 0.00000 0.00000 3.03379 D69 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D70 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D71 3.13608 0.00000 0.00000 0.00000 0.00000 3.13609 D72 -0.00484 0.00000 0.00000 0.00000 0.00000 -0.00484 D73 3.13960 0.00000 0.00000 0.00000 0.00000 3.13960 D74 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D75 0.00428 -0.00000 0.00000 -0.00000 -0.00000 0.00428 D76 -3.12935 -0.00000 0.00000 -0.00000 -0.00000 -3.12935 D77 -3.13903 -0.00000 0.00000 -0.00000 -0.00000 -3.13903 D78 0.00277 -0.00000 0.00000 -0.00000 -0.00000 0.00277 D79 0.00190 -0.00000 0.00000 -0.00000 -0.00000 0.00190 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D82 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D83 3.13254 0.00000 0.00000 0.00000 0.00000 3.13254 D84 -0.00813 0.00000 0.00000 0.00000 0.00000 -0.00813 D85 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D86 -3.13664 -0.00000 0.00000 -0.00001 -0.00001 -3.13664 D87 3.13838 0.00000 0.00000 0.00000 0.00000 3.13838 D88 0.00083 -0.00000 0.00000 -0.00000 -0.00000 0.00083 D89 -3.05833 -0.00000 0.00000 -0.00005 -0.00005 -3.05838 D90 0.08418 -0.00000 0.00000 -0.00005 -0.00005 0.08413 D91 0.08755 -0.00000 0.00000 -0.00006 -0.00006 0.08749 D92 -3.05313 -0.00000 0.00000 -0.00006 -0.00006 -3.05318 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00182 -0.00000 0.00000 -0.00000 -0.00000 0.00182 D95 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D96 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D97 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D100 3.13840 0.00000 0.00000 0.00000 0.00000 3.13840 D101 -3.13687 0.00000 0.00000 -0.00000 -0.00000 -3.13687 D102 0.01122 -0.00000 0.00000 -0.00001 -0.00001 0.01121 D103 0.00381 0.00000 0.00000 -0.00000 -0.00000 0.00381 D104 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D105 3.13760 0.00000 0.00000 0.00000 0.00000 3.13760 D106 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00197 D107 -0.00311 0.00000 0.00000 0.00000 0.00000 -0.00310 D108 3.14051 -0.00000 0.00000 0.00000 0.00000 3.14052 D109 -0.00197 -0.00000 0.00000 0.00000 0.00000 -0.00196 D110 -3.14046 -0.00000 0.00000 -0.00000 -0.00000 -3.14047 D111 3.13323 0.00000 0.00000 0.00001 0.00001 3.13323 D112 -0.00527 0.00000 0.00000 0.00000 0.00000 -0.00527 D113 0.00057 -0.00000 0.00000 -0.00000 -0.00000 0.00057 D114 -3.14001 -0.00000 0.00000 -0.00000 -0.00000 -3.14001 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00048 0.00000 0.00000 -0.00000 -0.00000 -0.00048 D117 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D118 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D119 3.13787 0.00000 0.00000 0.00000 0.00000 3.13788 D120 -0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.303243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798333 2.573590 2 9 0 -3.572333 -1.095917 1.759667 3 9 0 -7.055162 -1.116398 -1.391837 4 8 0 -0.881665 0.251766 -1.296561 5 7 0 -2.100861 2.061812 0.695106 6 7 0 1.546229 -1.029834 0.246295 7 7 0 -1.783319 2.763935 -0.428278 8 7 0 -3.431118 3.812777 0.715492 9 7 0 8.647340 1.037875 -1.643447 10 6 0 -1.568007 -0.225722 -0.156627 11 6 0 -0.895568 -1.586826 0.253539 12 6 0 -1.421190 0.808178 0.996144 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814546 -2.554459 -0.941476 15 6 0 0.474557 -1.415539 0.869724 16 6 0 -3.985493 -0.887744 0.477578 17 6 0 -3.549152 -0.280404 -1.777046 18 6 0 2.658455 -1.001101 1.070191 19 6 0 -5.327564 -1.112581 0.206100 20 6 0 -4.888647 -0.493072 -2.102012 21 6 0 -3.084925 2.704282 1.356087 22 6 0 2.416299 -1.385636 2.367684 23 6 0 -5.756779 -0.905719 -1.099523 24 6 0 3.951662 -0.572755 0.506306 25 6 0 -2.611848 3.799156 -0.368134 26 6 0 5.139243 -0.613969 1.258930 27 6 0 4.010815 -0.107327 -0.819327 28 6 0 6.345893 -0.201120 0.711883 29 6 0 5.213353 0.307394 -1.376622 30 6 0 6.392704 0.264631 -0.614119 31 6 0 7.636224 0.691123 -1.182600 32 1 0 -1.540982 -2.026104 1.019274 33 1 0 -0.359506 1.019328 1.139407 34 1 0 -1.841210 0.425650 1.925557 35 1 0 -0.158880 -2.148436 -1.712447 36 1 0 -1.805015 -2.721177 -1.371826 37 1 0 -0.415315 -3.518360 -0.614489 38 1 0 -1.052802 1.212439 -1.364465 39 1 0 -2.850139 0.033525 -2.542587 40 1 0 -6.007881 -1.435811 0.984251 41 1 0 -5.258277 -0.344616 -3.109981 42 1 0 -3.504666 2.338142 2.282337 43 1 0 3.104593 -1.445438 3.197560 44 1 0 -2.617159 4.566077 -1.130035 45 1 0 5.127233 -0.977030 2.281004 46 1 0 3.098152 -0.075240 -1.402129 47 1 0 7.255150 -0.238540 1.301769 48 1 0 5.246849 0.665917 -2.399691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457588 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674963 4.289111 6.324003 0.000000 5 N 5.155358 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338009 8.756421 3.149218 4.802184 7 N 6.021775 4.783945 6.616476 2.806758 1.362279 8 N 7.242201 5.020509 6.470803 4.819633 2.199063 9 N 9.388164 12.862918 15.851586 9.567666 11.047221 10 C 3.913737 2.906329 5.694552 1.413687 2.498438 11 C 2.854354 3.110383 6.392899 2.404875 3.867850 12 C 3.743290 2.972534 6.414677 2.420161 1.457454 13 C 5.060680 2.381943 4.152078 2.432484 2.948434 14 C 3.922588 4.126610 6.419979 2.829398 5.063888 15 C 1.768499 4.155897 7.867707 3.051564 4.330732 16 C 5.261372 1.363008 3.601370 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762165 3.700683 18 C 2.554217 6.269536 10.021439 4.438879 5.672143 19 C 6.561751 2.344075 2.353298 4.887274 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703515 21 C 6.040746 3.852526 6.157229 4.231517 1.348350 22 C 1.725421 6.026386 10.193874 5.194646 5.923440 23 C 7.528238 3.603186 1.347453 5.014513 5.039114 24 C 4.000363 7.645594 11.182516 5.224100 6.603758 25 C 7.163259 5.423265 6.704750 4.054563 2.099989 26 C 4.729097 8.739254 12.489296 6.597831 7.739302 27 C 4.998043 8.070481 11.126628 4.928800 6.659674 28 C 6.106560 10.013476 13.596015 7.515088 8.744643 29 C 6.318790 9.433657 12.350866 6.095798 7.801780 30 C 6.798242 10.333823 13.540944 7.306322 8.779782 31 C 8.226543 11.725280 14.803639 8.529974 10.010764 32 H 2.780858 2.353682 6.086641 3.314587 4.138793 33 H 3.351901 3.896311 7.469962 2.606865 2.077617 34 H 3.478420 2.310730 6.369326 3.366453 2.063602 35 H 4.396068 4.981469 6.980444 2.540935 5.224346 36 H 4.792159 3.946028 5.489969 3.113942 5.218881 37 H 3.806423 4.633748 7.103609 3.859606 5.974481 38 H 5.276015 4.629983 6.438366 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339893 3.893331 40 H 6.955278 2.578506 2.616222 5.859020 5.251835 41 H 8.399982 5.207719 2.603164 4.774819 5.498987 42 H 5.943788 3.474265 6.167610 4.903225 2.136897 43 H 2.457793 6.838936 11.153092 6.242426 6.757206 44 H 8.098455 6.428134 7.214910 4.653272 3.141504 45 H 4.459626 8.715984 12.724777 7.100407 7.999686 46 H 4.926664 7.452121 10.206562 3.994624 5.999593 47 H 6.805867 10.871023 14.588049 8.555670 9.653735 48 H 7.141063 9.908698 12.471243 6.240762 8.094142 6 7 8 9 10 6 N 0.000000 7 N 5.092507 0.000000 8 N 6.960245 2.263519 0.000000 9 N 7.633631 10.642113 12.615618 0.000000 10 C 3.241514 3.009685 4.532245 10.400030 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570174 2.446447 3.625767 10.411316 1.555438 13 C 4.693645 3.474148 4.460146 11.857892 1.542539 14 C 3.050990 5.430213 7.080514 10.145192 2.570352 15 C 1.298427 4.924513 6.527892 8.895485 2.577039 16 C 5.538378 4.359462 4.739075 12.953580 2.585484 17 C 5.533395 3.768997 4.793830 12.268257 2.560016 18 C 1.384441 6.012509 7.770594 6.883894 4.468700 19 C 6.874409 5.290698 5.302371 14.259847 3.879737 20 C 6.870975 4.801306 5.348182 13.630005 3.857804 21 C 6.051682 2.209456 1.326262 12.223754 3.629638 22 C 2.320325 6.532468 7.996594 7.796695 4.857184 23 C 7.427016 5.450259 5.564817 14.544830 4.347098 24 C 2.462242 6.700519 8.589650 5.409710 5.570158 25 C 6.402052 1.327313 1.358541 11.662779 4.163410 26 C 3.756078 7.885352 9.661392 4.843462 6.865984 27 C 2.839147 6.478353 8.550161 4.846444 5.619293 28 C 4.892883 8.727864 10.568885 3.518430 7.961452 29 C 4.227273 7.475786 9.559892 3.520946 6.910821 30 C 5.089623 8.551515 10.529230 2.596307 7.988908 31 C 6.487794 9.674366 11.654765 1.164033 9.306508 32 H 3.334805 5.009851 6.144707 10.967222 2.150547 33 H 2.937438 2.743818 4.173471 9.426977 2.165717 34 H 4.051308 3.318353 3.932518 11.096048 2.198730 35 H 2.827603 5.330974 7.220698 9.365193 2.846585 36 H 4.087762 5.565717 7.049373 11.111075 2.785710 37 H 3.283499 6.432211 8.038003 10.195575 3.518495 38 H 3.791741 1.953776 4.091988 9.705723 1.947463 39 H 5.313817 3.614353 5.023481 11.576234 2.721007 40 H 7.600919 6.122094 5.853171 15.093026 4.741139 41 H 7.618098 5.378657 5.937733 14.050914 4.728057 42 H 6.403146 3.239100 2.152896 12.836422 4.033930 43 H 3.363211 7.399812 8.747857 7.766868 5.879751 44 H 7.109311 2.106054 2.153127 11.815275 5.000957 45 H 4.119032 8.312086 9.931690 5.643785 7.164688 46 H 2.457034 5.730450 7.888749 5.664870 4.831869 47 H 5.859347 9.679972 11.443479 3.498817 8.942884 48 H 4.855039 7.596803 9.742393 3.503369 7.229704 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853123 4.508259 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693383 4.463460 5.945568 4.303657 2.231895 19 C 4.457549 4.424166 2.458007 4.874759 5.847802 20 C 4.763360 4.828569 2.447246 4.711100 6.200494 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091764 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569062 7.078228 5.360967 3.596195 25 C 5.686906 3.496408 4.291723 6.627778 6.184759 26 C 6.194853 6.717949 8.379646 6.637386 4.749030 27 C 5.235701 5.800066 7.084977 5.411792 4.131517 28 C 7.387084 7.837542 9.481626 7.716455 5.997692 29 C 6.600335 7.063850 8.354742 6.686937 5.520033 30 C 7.569652 7.996582 9.478825 7.745894 6.328445 31 C 8.946677 9.316511 10.778632 9.055797 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203743 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727675 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723347 38 H 3.237057 2.423141 2.761003 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661264 4.979685 40 H 5.166477 5.106208 3.433352 5.650710 6.483482 41 H 5.647086 5.736936 3.432412 5.415954 7.060476 42 H 5.131158 2.887205 3.962617 6.447268 5.649763 43 H 4.968757 5.514321 7.241449 5.806996 3.512379 44 H 6.537305 4.480265 5.094935 7.347584 7.024064 45 H 6.384090 6.907944 8.652034 6.940994 4.881741 46 H 4.579949 5.191974 6.236115 4.654883 3.720345 47 H 8.327717 8.744593 10.467178 8.689972 6.895537 48 H 7.060012 7.484296 8.597897 7.016960 6.147870 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671288 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805976 4.352055 6.840908 4.573877 5.043306 22 C 6.693529 7.347579 1.374771 8.044527 8.610290 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846106 1.474392 9.299762 9.217415 25 C 4.956729 4.416603 7.272368 5.641810 5.158815 26 C 9.162220 9.209594 2.517896 10.531434 10.576820 27 C 8.138302 7.622354 2.489576 9.448141 8.999695 28 C 10.356828 10.203576 3.790191 11.719905 11.585255 29 C 9.459661 8.791322 3.771811 10.753245 10.159594 30 C 10.498892 10.024467 4.287609 11.829376 11.404246 31 C 11.845393 11.243214 5.719867 13.162129 12.614279 32 H 2.750442 3.860003 4.323019 3.979193 4.826953 33 H 4.150027 4.513186 3.632494 5.486138 5.771245 34 H 2.901655 4.138218 4.797317 4.180593 5.133443 35 H 4.585687 3.871390 4.122721 5.609734 5.026200 36 H 3.396507 3.027142 5.370724 4.181600 3.873811 37 H 4.567157 4.653690 4.315414 5.530943 5.601410 38 H 4.050255 2.937782 4.959913 5.113314 4.262212 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677657 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727558 4.830875 7.113642 4.420544 5.399415 43 H 7.614371 8.389060 2.218597 8.953262 9.637653 44 H 5.848155 4.977510 7.979133 6.432628 5.630220 45 H 9.289893 9.603787 2.749821 10.659568 10.943624 46 H 7.373702 6.661028 2.676363 8.640322 8.028286 47 H 11.289500 11.234491 4.665269 12.660534 12.614370 48 H 9.794319 8.868644 4.638838 11.035009 10.205889 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808627 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706258 7.934602 0.000000 26 C 8.868888 3.039610 11.152162 1.406588 9.066555 27 C 7.936442 3.785973 9.804175 1.406209 7.702198 28 C 9.889221 4.425659 12.257745 2.431607 9.869638 29 C 9.059482 4.970884 11.040482 2.431450 8.628049 30 C 9.982939 5.237014 12.215370 2.813406 9.676535 31 C 11.200035 6.645680 13.488119 4.245679 10.739935 32 H 4.987360 4.229478 4.849486 5.704778 6.083199 33 H 3.211531 3.872674 6.152169 4.639150 3.882418 34 H 2.657685 4.647861 5.123997 6.047185 4.151559 35 H 6.444107 4.884759 5.766845 4.929725 6.572525 36 H 6.206069 5.795438 4.357347 6.425141 6.646286 37 H 7.052040 4.632484 5.965936 5.385468 7.644050 38 H 3.708979 5.719579 5.165674 5.633060 3.180315 39 H 4.731568 7.338947 3.378339 7.478491 4.354883 40 H 5.081565 8.537166 2.164755 10.008286 6.384894 41 H 5.827951 9.486182 2.145993 9.897098 5.629579 42 H 1.080824 6.995115 5.199195 8.199051 3.155421 43 H 7.676024 1.079824 9.863070 2.953294 8.538012 44 H 3.141000 8.543571 6.308621 8.499094 1.081058 45 H 9.046938 2.742925 11.397139 2.166785 9.472237 46 H 7.318739 4.048894 8.898937 2.148982 6.977406 47 H 10.750829 5.085910 13.248458 3.414307 10.791164 48 H 9.363721 5.911747 11.191082 3.414182 8.700778 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832054 6.155048 8.101101 7.537014 8.417767 33 H 5.737437 4.919929 6.828956 6.155811 7.016890 34 H 7.088858 6.485726 8.300270 7.790073 8.618190 35 H 6.265283 4.727594 7.209818 5.916483 7.067705 36 H 7.719062 6.400106 8.782359 7.643936 8.757383 37 H 6.542041 5.591756 7.647043 6.848295 7.788462 38 H 6.968457 5.261101 7.813453 6.331190 7.543005 39 H 8.871359 7.075462 9.757747 8.151956 9.444710 40 H 11.180753 10.266063 12.418308 11.598646 12.618272 41 H 11.281328 9.550889 12.218182 10.634128 11.930878 42 H 9.191272 8.490177 10.293089 9.670356 10.518880 43 H 2.930772 4.329799 4.270004 5.333145 5.316474 44 H 9.628177 8.115866 10.317709 8.917068 9.997311 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332535 3.268788 0.000000 34 H 9.977618 2.631080 1.779306 0.000000 35 H 8.313091 3.063898 4.267089 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558132 1.775899 37 H 9.103284 2.482567 4.865170 4.903084 1.774250 38 H 8.706551 4.050764 2.605250 3.473452 3.495092 39 H 10.594612 4.317733 4.553257 4.597392 3.562718 40 H 13.977865 4.505869 6.160838 4.659640 6.480033 41 H 13.078827 5.804863 6.626885 6.134028 5.586655 42 H 11.782950 4.949548 3.596887 2.559689 6.876188 43 H 6.654801 5.163668 4.723457 5.438743 5.937392 44 H 10.961291 7.016732 4.777739 5.204024 7.174052 45 H 4.590678 6.867140 5.949201 7.117096 6.727766 46 H 4.607560 5.584857 4.428643 5.976761 3.873331 47 H 2.679847 8.980374 7.719558 9.141883 8.228064 48 H 2.681615 8.062937 6.639378 8.306990 6.133090 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004898 4.832112 0.000000 39 H 3.170386 4.718243 2.451169 0.000000 40 H 4.986717 6.178169 6.089540 4.956700 0.000000 41 H 4.538088 6.305110 4.812199 2.502809 4.302947 42 H 6.468263 7.227331 4.536299 5.386981 4.711033 43 H 6.827229 5.587350 6.720143 8.402110 9.377420 44 H 7.336355 8.394761 3.707972 4.753274 7.210399 45 H 8.027533 6.749969 7.501737 9.376925 11.219751 46 H 5.571620 4.981958 4.346258 6.057610 9.511351 47 H 9.767200 8.559515 8.845124 10.815265 13.320746 48 H 7.890355 7.263279 6.407495 8.122903 11.938898 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359745 0.000000 45 H 11.718425 9.246624 2.269483 10.116167 0.000000 46 H 8.533418 7.937059 4.799440 7.367539 4.300682 47 H 13.268784 11.107405 4.719931 11.245465 2.456074 48 H 10.577493 10.065126 6.354235 8.869380 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693683 0.0623438 0.0590653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060082743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1631 726. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000001055 -0.000000742 2 9 0.000000314 -0.000001057 -0.000000519 3 9 0.000000058 -0.000000004 -0.000000096 4 8 0.000000055 0.000000667 0.000000161 5 7 -0.000000244 -0.000000459 0.000000896 6 7 0.000000315 0.000000084 -0.000000583 7 7 -0.000000127 0.000000041 0.000001255 8 7 -0.000000364 -0.000000733 0.000002023 9 7 -0.000000128 0.000001534 0.000000041 10 6 0.000000033 -0.000000010 -0.000000117 11 6 0.000000154 -0.000000242 -0.000000644 12 6 -0.000000093 -0.000000657 0.000000507 13 6 -0.000000020 -0.000000074 0.000000302 14 6 0.000000134 0.000000351 -0.000001054 15 6 0.000000106 -0.000000389 -0.000000457 16 6 0.000000127 -0.000000625 0.000000139 17 6 -0.000000120 0.000000498 -0.000000099 18 6 0.000000151 -0.000000212 -0.000000620 19 6 0.000000180 -0.000000565 -0.000000179 20 6 -0.000000063 0.000000525 0.000000011 21 6 -0.000000289 -0.000000755 0.000001612 22 6 0.000000208 -0.000000868 -0.000000781 23 6 -0.000000146 -0.000000048 -0.000000083 24 6 -0.000000002 0.000000129 -0.000000466 25 6 -0.000000296 -0.000000223 0.000001922 26 6 -0.000000006 -0.000000150 -0.000000466 27 6 -0.000000027 0.000000695 -0.000000111 28 6 0.000000129 0.000000233 -0.000000326 29 6 -0.000000221 0.000001100 -0.000000134 30 6 -0.000000086 0.000000845 -0.000000181 31 6 -0.000000098 0.000001217 -0.000000035 32 1 0.000000101 -0.000000607 -0.000000762 33 1 -0.000000022 -0.000000570 0.000000505 34 1 0.000000010 -0.000001085 0.000000375 35 1 0.000000106 0.000000757 -0.000000916 36 1 0.000000145 0.000000453 -0.000001099 37 1 0.000000277 0.000000251 -0.000001509 38 1 -0.000000156 0.000000535 0.000000642 39 1 -0.000000178 0.000000867 0.000000191 40 1 0.000000175 -0.000000977 -0.000000311 41 1 -0.000000130 0.000000936 0.000000141 42 1 -0.000000086 -0.000001362 0.000001247 43 1 0.000000273 -0.000001182 -0.000000749 44 1 -0.000000468 0.000000256 0.000002232 45 1 0.000000210 -0.000000593 -0.000000687 46 1 -0.000000060 0.000000926 -0.000000136 47 1 0.000000105 0.000000042 -0.000000434 48 1 -0.000000181 0.000001563 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002232 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000078 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 2.00D-11 DEPred=-1.30D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.85329717D-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= 1.68653399D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 -0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 -0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 0.00000 0.00000 0.00000 0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 -0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 -0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 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2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.641170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753660 -1.798307 2.573598 2 9 0 -3.572322 -1.095907 1.759669 3 9 0 -7.055160 -1.116418 -1.391826 4 8 0 -0.881663 0.251770 -1.296566 5 7 0 -2.100869 2.061816 0.695095 6 7 0 1.546231 -1.029830 0.246297 7 7 0 -1.783331 2.763936 -0.428293 8 7 0 -3.431135 3.812775 0.715474 9 7 0 8.647347 1.037866 -1.643442 10 6 0 -1.568006 -0.225716 -0.156631 11 6 0 -0.895567 -1.586818 0.253542 12 6 0 -1.421192 0.808187 0.996137 13 6 0 -3.056806 -0.467986 -0.479439 14 6 0 -0.814543 -2.554457 -0.941468 15 6 0 0.474558 -1.415528 0.869729 16 6 0 -3.985487 -0.887742 0.477581 17 6 0 -3.549153 -0.280413 -1.777048 18 6 0 2.658456 -1.001095 1.070194 19 6 0 -5.327558 -1.112586 0.206107 20 6 0 -4.888649 -0.493088 -2.102009 21 6 0 -3.084935 2.704285 1.356074 22 6 0 2.416298 -1.385618 2.367690 23 6 0 -5.756777 -0.905733 -1.099516 24 6 0 3.951665 -0.572755 0.506309 25 6 0 -2.611865 3.799153 -0.368153 26 6 0 5.139256 -0.614032 1.258913 27 6 0 4.010809 -0.107271 -0.819305 28 6 0 6.345907 -0.201186 0.711866 29 6 0 5.213348 0.307448 -1.376599 30 6 0 6.392709 0.264625 -0.614115 31 6 0 7.636230 0.691115 -1.182595 32 1 0 -1.540982 -2.026092 1.019278 33 1 0 -0.359509 1.019341 1.139399 34 1 0 -1.841210 0.425660 1.925551 35 1 0 -0.158875 -2.148438 -1.712439 36 1 0 -1.805011 -2.721178 -1.371818 37 1 0 -0.415312 -3.518356 -0.614475 38 1 0 -1.052804 1.212442 -1.364473 39 1 0 -2.850144 0.033513 -2.542593 40 1 0 -6.007872 -1.435814 0.984261 41 1 0 -5.258281 -0.344640 -3.109979 42 1 0 -3.504674 2.338146 2.282326 43 1 0 3.104590 -1.445410 3.197569 44 1 0 -2.617180 4.566069 -1.130057 45 1 0 5.127254 -0.977145 2.280968 46 1 0 3.098138 -0.075138 -1.402092 47 1 0 7.255173 -0.238655 1.301736 48 1 0 5.246837 0.666017 -2.399653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457574 0.000000 3 F 8.784488 4.697074 0.000000 4 O 4.674962 4.289108 6.324008 0.000000 5 N 5.155353 3.642761 6.245111 2.954563 0.000000 6 N 2.575861 5.338000 8.756419 3.149222 4.802191 7 N 6.021772 4.783937 6.616474 2.806756 1.362279 8 N 7.242194 5.020501 6.470797 4.819633 2.199063 9 N 9.388163 12.862910 15.851592 9.567670 11.047233 10 C 3.913736 2.906324 5.694551 1.413687 2.498437 11 C 2.854354 3.110375 6.392894 2.404877 3.867849 12 C 3.743284 2.972526 6.414675 2.420161 1.457454 13 C 5.060676 2.381942 4.152078 2.432487 2.948431 14 C 3.922590 4.126603 6.419975 2.829401 5.063887 15 C 1.768499 4.155886 7.867702 3.051565 4.330732 16 C 5.261362 1.363008 3.601370 3.752307 3.506992 17 C 6.304469 3.629592 3.624829 2.762171 3.700683 18 C 2.554217 6.269526 10.021436 4.438881 5.672151 19 C 6.561741 2.344075 2.353298 4.887277 4.552742 20 C 7.443155 4.124157 2.363614 4.154454 4.703514 21 C 6.040738 3.852518 6.157225 4.231517 1.348350 22 C 1.725421 6.026374 10.193868 5.194647 5.923442 23 C 7.528230 3.603187 1.347453 5.014517 5.039112 24 C 4.000363 7.645585 11.182516 5.224103 6.603769 25 C 7.163255 5.423257 6.704746 4.054562 2.099988 26 C 4.729097 8.739253 12.489299 6.597844 7.739345 27 C 4.998041 8.070463 11.126627 4.928790 6.659651 28 C 6.106560 10.013475 13.596020 7.515101 8.744683 29 C 6.318789 9.433641 12.350867 6.095791 7.801762 30 C 6.798241 10.333815 13.540948 7.306325 8.779794 31 C 8.226542 11.725272 14.803645 8.529978 10.010776 32 H 2.780859 2.353670 6.086631 3.314588 4.138788 33 H 3.351897 3.896303 7.469961 2.606863 2.077618 34 H 3.478411 2.310721 6.369322 3.366453 2.063602 35 H 4.396070 4.981464 6.980444 2.540939 5.224347 36 H 4.792160 3.946024 5.489965 3.113945 5.218879 37 H 3.806426 4.633739 7.103602 3.859609 5.974479 38 H 5.276014 4.629979 6.438371 0.978157 2.462052 39 H 6.520612 4.506284 4.508743 2.339901 3.893334 40 H 6.955264 2.578507 2.616222 5.859021 5.251829 41 H 8.399978 5.207719 2.603165 4.774825 5.498988 42 H 5.943778 3.474258 6.167605 4.903225 2.136897 43 H 2.457794 6.838922 11.153085 6.242426 6.757204 44 H 8.098452 6.428125 7.214905 4.653270 3.141503 45 H 4.459626 8.715989 12.724779 7.100427 7.999752 46 H 4.926663 7.452096 10.206558 3.994599 5.999536 47 H 6.805867 10.871027 14.588055 8.555687 9.653792 48 H 7.141062 9.908678 12.471243 6.240746 8.094103 6 7 8 9 10 6 N 0.000000 7 N 5.092516 0.000000 8 N 6.960253 2.263520 0.000000 9 N 7.633631 10.642131 12.615638 0.000000 10 C 3.241516 3.009682 4.532243 10.400033 0.000000 11 C 2.504529 4.492447 5.983150 10.077436 1.572582 12 C 3.570178 2.446447 3.625767 10.411322 1.555437 13 C 4.693646 3.474144 4.460140 11.857895 1.542538 14 C 3.050988 5.430212 7.080512 10.145191 2.570352 15 C 1.298428 4.924514 6.527892 8.895485 2.577039 16 C 5.538375 4.359456 4.739067 12.953579 2.585483 17 C 5.533398 3.768996 4.793827 12.268265 2.560017 18 C 1.384441 6.012520 7.770604 6.883894 4.468701 19 C 6.874405 5.290693 5.302363 14.259847 3.879736 20 C 6.870977 4.801305 5.348178 13.630014 3.857805 21 C 6.051688 2.209457 1.326262 12.223768 3.629637 22 C 2.320325 6.532472 7.996597 7.796693 4.857185 23 C 7.427015 5.450256 5.564810 14.544835 4.347098 24 C 2.462241 6.700535 8.589665 5.409710 5.570161 25 C 6.402061 1.327313 1.358541 11.662801 4.163407 26 C 3.756075 7.885401 9.661446 4.843463 6.865997 27 C 2.839149 6.478331 8.550136 4.846444 5.619283 28 C 4.892882 8.727910 10.568937 3.518430 7.961464 29 C 4.227275 7.475770 9.559873 3.520947 6.910814 30 C 5.089623 8.551532 10.529248 2.596307 7.988911 31 C 6.487794 9.674383 11.654784 1.164033 9.306511 32 H 3.334805 5.009847 6.144700 10.967223 2.150546 33 H 2.937444 2.743818 4.173472 9.426982 2.165716 34 H 4.051309 3.318353 3.932517 11.096051 2.198731 35 H 2.827600 5.330976 7.220699 9.365193 2.846585 36 H 4.087760 5.565715 7.049368 11.111075 2.785710 37 H 3.283496 6.432211 8.037999 10.195573 3.518495 38 H 3.791747 1.953775 4.091988 9.705731 1.947463 39 H 5.313824 3.614355 5.023481 11.576247 2.721009 40 H 7.600914 6.122088 5.853162 15.093024 4.741137 41 H 7.618101 5.378658 5.937731 14.050927 4.728059 42 H 6.403149 3.239101 2.152896 12.836432 4.033929 43 H 3.363211 7.399813 8.747857 7.766865 5.879750 44 H 7.109320 2.106054 2.153128 11.815302 5.000953 45 H 4.119027 8.312158 9.931773 5.643786 7.164708 46 H 2.457038 5.730389 7.888685 5.664870 4.831847 47 H 5.859345 9.680036 11.443555 3.498818 8.942901 48 H 4.855042 7.596761 9.742345 3.503369 7.229690 11 12 13 14 15 11 C 0.000000 12 C 2.561987 0.000000 13 C 2.541653 2.545815 0.000000 14 C 1.539785 3.928067 3.097511 0.000000 15 C 1.512041 2.924852 3.897258 2.497873 0.000000 16 C 3.175927 3.117801 1.398045 3.853119 4.508253 17 C 3.587689 3.661124 1.400493 3.653432 4.948148 18 C 3.693382 4.463465 5.945569 4.303654 2.231895 19 C 4.457543 4.424162 2.458007 4.874754 5.847796 20 C 4.763357 4.828570 2.447247 4.711098 6.200493 21 C 4.941911 2.548094 3.665134 6.171528 5.466204 22 C 3.934279 4.628203 6.237231 4.770224 2.452578 23 C 5.091759 5.111417 2.804633 5.212385 6.554949 24 C 4.958615 5.569069 7.078230 5.360964 3.596194 25 C 5.686903 3.496407 4.291716 6.627776 6.184760 26 C 6.194850 6.717979 8.379655 6.637367 4.749028 27 C 5.235703 5.800046 7.084970 5.411808 4.131518 28 C 7.387082 7.837568 9.481635 7.716440 5.997690 29 C 6.600337 7.063834 8.354737 6.686950 5.520034 30 C 7.569652 7.996588 9.478828 7.745893 6.328445 31 C 8.946677 9.316517 10.778635 9.055796 7.742063 32 H 1.093561 2.836904 2.640373 2.156713 2.111292 33 H 2.804312 1.091917 3.479682 4.160420 2.587852 34 H 2.782072 1.089290 2.839059 4.260862 3.141260 35 H 2.173296 4.203744 3.569624 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171391 4.724918 4.037386 1.093349 2.723347 38 H 3.237059 2.423141 2.761005 3.798056 3.772362 39 H 3.776800 3.894180 2.133264 3.661266 4.979689 40 H 5.166470 5.106203 3.433351 5.650705 6.483473 41 H 5.647084 5.736937 3.432412 5.415953 7.060476 42 H 5.131154 2.887205 3.962613 6.447264 5.649760 43 H 4.968757 5.514318 7.241446 5.806997 3.512378 44 H 6.537302 4.480265 5.094928 7.347582 7.024065 45 H 6.384084 6.907992 8.652047 6.940962 4.881737 46 H 4.579954 5.191928 6.236100 4.654918 3.720348 47 H 8.327713 8.744632 10.467191 8.689949 6.895535 48 H 7.060016 7.484265 8.597887 7.016985 6.147872 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671284 6.867357 0.000000 19 C 1.387590 2.790724 8.033399 0.000000 20 C 2.761474 1.394661 8.202423 2.429777 0.000000 21 C 3.805970 4.352055 6.840915 4.573870 5.043305 22 C 6.693523 7.347580 1.374771 8.044519 8.610289 23 C 2.371714 2.392421 8.690966 1.389845 1.388854 24 C 7.943452 7.846111 1.474391 9.299759 9.217419 25 C 4.956721 4.416600 7.272379 5.641803 5.158811 26 C 9.162223 9.209605 2.517896 10.531436 10.576829 27 C 8.138292 7.622354 2.489575 9.448134 8.999697 28 C 10.356832 10.203587 3.790191 11.719907 11.585264 29 C 9.459653 8.791323 3.771811 10.753239 10.159597 30 C 10.498890 10.024475 4.287608 11.829375 11.404253 31 C 11.845391 11.243222 5.719866 13.162129 12.614288 32 H 2.750433 3.859999 4.323019 3.979183 4.826946 33 H 4.150023 4.513187 3.632501 5.486134 5.771246 34 H 2.901649 4.138219 4.797318 4.180588 5.133442 35 H 4.585685 3.871392 4.122718 5.609732 5.026202 36 H 3.396504 3.027140 5.370722 4.181596 3.873807 37 H 4.567151 4.653689 4.315410 5.530936 5.601406 38 H 4.050255 2.937787 4.959919 5.113316 4.262218 39 H 3.355468 1.083154 6.668382 3.873819 2.151029 40 H 2.155724 3.873639 8.677650 1.082972 3.415620 41 H 3.845198 2.168397 8.976609 3.404551 1.083821 42 H 3.727551 4.830874 7.113647 4.420537 5.399414 43 H 7.614363 8.389060 2.218597 8.953253 9.637651 44 H 5.848147 4.977505 7.979146 6.432621 5.630216 45 H 9.289900 9.603800 2.749820 10.659572 10.943633 46 H 7.373686 6.661021 2.676362 8.640310 8.028283 47 H 11.289508 11.234506 4.665268 12.660540 12.614382 48 H 9.794307 8.868642 4.638837 11.035001 10.205890 21 22 23 24 25 21 C 0.000000 22 C 6.929231 0.000000 23 C 5.118681 8.891061 0.000000 24 C 7.808639 2.546142 9.845984 0.000000 25 C 2.096542 7.723283 5.706252 7.934619 0.000000 26 C 8.868934 3.039611 11.152167 1.406588 9.066610 27 C 7.936417 3.785970 9.804173 1.406209 7.702175 28 C 9.889265 4.425659 12.257751 2.431607 9.869692 29 C 9.059461 4.970882 11.040482 2.431449 8.628031 30 C 9.982952 5.237013 12.215374 2.813405 9.676556 31 C 11.200049 6.645678 13.488124 4.245679 10.739957 32 H 4.987353 4.229478 4.849477 5.704779 6.083193 33 H 3.211532 3.872677 6.152167 4.639159 3.882418 34 H 2.657685 4.647858 5.123994 6.047188 4.151559 35 H 6.444108 4.884759 5.766845 4.929722 6.572526 36 H 6.206066 5.795437 4.357344 6.425138 6.646282 37 H 7.052037 4.632483 5.965930 5.385462 7.644047 38 H 3.708980 5.719582 5.165679 5.633068 3.180315 39 H 4.731570 7.338952 3.378339 7.478500 4.354883 40 H 5.081558 8.537156 2.164755 10.008281 6.384886 41 H 5.827951 9.486182 2.145993 9.897104 5.629578 42 H 1.080824 6.995113 5.199190 8.199059 3.155421 43 H 7.676021 1.079824 9.863064 2.953293 8.538013 44 H 3.141000 8.543577 6.308615 8.499114 1.081058 45 H 9.047011 2.742928 11.397145 2.166785 9.472319 46 H 7.318679 4.048891 8.898930 2.148982 6.977341 47 H 10.750893 5.085911 13.248466 3.414307 10.791240 48 H 9.363677 5.911744 11.191081 3.414182 8.700732 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793920 0.000000 29 C 2.792945 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832051 6.155051 8.101099 7.537017 8.417767 33 H 5.737474 4.919904 6.828988 6.155792 7.016897 34 H 7.088884 6.485706 8.300293 7.790056 8.618193 35 H 6.265264 4.727613 7.209802 5.916498 7.067704 36 H 7.719045 6.400121 8.782344 7.643949 8.757382 37 H 6.542011 5.591780 7.647018 6.848315 7.788459 38 H 6.968483 5.261086 7.813479 6.331178 7.543013 39 H 8.871374 7.075466 9.757763 8.151962 9.444721 40 H 11.180752 10.266053 12.418308 11.598638 12.618268 41 H 11.281337 9.550893 12.218194 10.634135 11.930888 42 H 9.191314 8.490151 10.293129 9.670335 10.518890 43 H 2.930775 4.329794 4.270005 5.333140 5.316472 44 H 9.628236 8.115844 10.317768 8.917052 9.997336 45 H 1.084709 3.408053 2.132911 3.877550 3.394831 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149383 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332541 3.268788 0.000000 34 H 9.977621 2.631075 1.779307 0.000000 35 H 8.313090 3.063898 4.267091 4.763529 0.000000 36 H 10.040747 2.504036 4.731509 4.558130 1.775899 37 H 9.103282 2.482567 4.865171 4.903079 1.774249 38 H 8.706559 4.050764 2.605249 3.473452 3.495097 39 H 10.594625 4.317732 4.553261 4.597395 3.562723 40 H 13.977862 4.505858 6.160833 4.659633 6.480030 41 H 13.078839 5.804856 6.626887 6.134028 5.586658 42 H 11.782960 4.949540 3.596886 2.559688 6.876188 43 H 6.654798 5.163670 4.723456 5.438738 5.937393 44 H 10.961317 7.016726 4.777739 5.204024 7.174054 45 H 4.590679 6.867133 5.949261 7.117139 6.727733 46 H 4.607560 5.584863 4.428587 5.976719 3.873373 47 H 2.679847 8.980371 7.719604 9.141917 8.228039 48 H 2.681615 8.062942 6.639340 8.306960 6.133119 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004901 4.832116 0.000000 39 H 3.170384 4.718244 2.451177 0.000000 40 H 4.986713 6.178161 6.089541 4.956700 0.000000 41 H 4.538084 6.305107 4.812207 2.502809 4.302947 42 H 6.468259 7.227326 4.536300 5.386983 4.711024 43 H 6.827230 5.587351 6.720143 8.402114 9.377408 44 H 7.336350 8.394760 3.707970 4.753272 7.210391 45 H 8.027502 6.749917 7.501776 9.376942 11.219753 46 H 5.571653 4.982010 4.346216 6.057607 9.511337 47 H 9.767177 8.559477 8.845158 10.815284 13.320748 48 H 7.890380 7.263317 6.407468 8.122905 11.938888 41 42 43 44 45 41 H 0.000000 42 H 6.272912 0.000000 43 H 10.532543 7.670420 0.000000 44 H 5.916973 4.170808 9.359748 0.000000 45 H 11.718434 9.246693 2.269492 10.116253 0.000000 46 H 8.533419 7.937002 4.799434 7.367474 4.300682 47 H 13.268798 11.107465 4.719934 11.245548 2.456075 48 H 10.577499 10.065082 6.354229 8.869332 4.962106 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693690 0.0623437 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3064475818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1629 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2151 1064. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000001143 -0.000000863 2 9 0.000000033 -0.000001183 0.000000019 3 9 0.000000020 0.000000002 -0.000000096 4 8 -0.000000261 0.000000309 0.000000236 5 7 -0.000000046 -0.000000571 0.000001296 6 7 -0.000000076 -0.000000040 -0.000000426 7 7 -0.000000431 0.000000055 0.000001481 8 7 -0.000000232 -0.000000535 0.000001836 9 7 -0.000000226 0.000001495 0.000000090 10 6 -0.000000017 -0.000000130 0.000000181 11 6 0.000000134 -0.000000173 -0.000000642 12 6 0.000000025 -0.000000513 0.000000448 13 6 0.000000086 -0.000000033 -0.000000349 14 6 0.000000217 0.000000355 -0.000001088 15 6 0.000000204 -0.000000315 -0.000000769 16 6 0.000000013 -0.000000538 -0.000000445 17 6 -0.000000045 0.000000475 0.000000265 18 6 0.000000113 -0.000000291 -0.000000461 19 6 0.000000009 -0.000000575 -0.000000217 20 6 -0.000000098 0.000000486 0.000000150 21 6 -0.000000108 -0.000001005 0.000001228 22 6 0.000000274 -0.000000832 -0.000000649 23 6 0.000000166 0.000000004 -0.000000065 24 6 0.000000136 0.000000116 -0.000000372 25 6 -0.000000459 0.000000088 0.000001884 26 6 0.000000203 -0.000000080 -0.000000528 27 6 -0.000000058 0.000000749 -0.000000294 28 6 -0.000000049 0.000000248 -0.000000409 29 6 -0.000000001 0.000001063 -0.000000026 30 6 -0.000000012 0.000000862 -0.000000175 31 6 -0.000000186 0.000001203 -0.000000023 32 1 0.000000357 -0.000000602 -0.000000823 33 1 -0.000000040 -0.000000521 0.000000542 34 1 0.000000095 -0.000000989 0.000000289 35 1 0.000000088 0.000000757 -0.000000926 36 1 0.000000181 0.000000460 -0.000001089 37 1 0.000000273 0.000000225 -0.000001542 38 1 -0.000000225 0.000000515 0.000000648 39 1 -0.000000088 0.000000921 0.000000215 40 1 0.000000172 -0.000000991 -0.000000286 41 1 -0.000000138 0.000000929 0.000000172 42 1 -0.000000112 -0.000001334 0.000001313 43 1 0.000000287 -0.000001155 -0.000000799 44 1 -0.000000478 0.000000289 0.000002249 45 1 0.000000185 -0.000000563 -0.000000641 46 1 -0.000000081 0.000000896 -0.000000160 47 1 0.000000063 0.000000064 -0.000000432 48 1 -0.000000202 0.000001547 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002249 RMS 0.000000638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000084 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -8.19D-12 DEPred=-1.64D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.21255243D-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= 1.68653449D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 0.00000 0.00000 0.00000 0.00000 3.34198 R2 3.26057 0.00000 0.00000 -0.00000 -0.00000 3.26057 R3 2.57571 0.00000 0.00000 0.00000 0.00000 2.57571 R4 2.54632 -0.00000 0.00000 0.00000 0.00000 2.54632 R5 2.67148 -0.00000 0.00000 -0.00000 -0.00000 2.67148 R6 1.84845 0.00000 0.00000 0.00000 0.00000 1.84845 R7 2.57433 0.00000 0.00000 0.00000 0.00000 2.57433 R8 2.75419 0.00000 0.00000 0.00000 0.00000 2.75419 R9 2.54801 -0.00000 0.00000 -0.00000 -0.00000 2.54801 R10 2.45367 -0.00000 0.00000 -0.00000 -0.00000 2.45367 R11 2.61621 0.00000 0.00000 0.00000 0.00000 2.61621 R12 2.50826 0.00000 0.00000 0.00000 0.00000 2.50826 R13 2.50627 0.00000 0.00000 0.00000 0.00000 2.50627 R14 2.56727 -0.00000 0.00000 -0.00000 -0.00000 2.56727 R15 2.19970 -0.00000 0.00000 -0.00000 -0.00000 2.19970 R16 2.97175 0.00000 0.00000 0.00000 0.00000 2.97175 R17 2.93935 0.00000 0.00000 0.00000 0.00000 2.93935 R18 2.91498 0.00000 0.00000 0.00000 0.00000 2.91498 R19 2.90977 0.00000 0.00000 0.00000 0.00000 2.90977 R20 2.85734 -0.00000 0.00000 0.00000 0.00000 2.85734 R21 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 R22 2.06342 0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 -0.00000 0.00000 -0.00000 -0.00000 2.05846 R24 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R25 2.64655 -0.00000 0.00000 -0.00000 -0.00000 2.64655 R26 2.06071 0.00000 0.00000 -0.00000 -0.00000 2.06071 R27 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R28 2.06613 0.00000 0.00000 0.00000 0.00000 2.06613 R29 2.62217 0.00000 0.00000 0.00000 0.00000 2.62217 R30 2.63553 -0.00000 0.00000 -0.00000 -0.00000 2.63553 R31 2.04686 0.00000 0.00000 0.00000 0.00000 2.04686 R32 2.59794 -0.00000 0.00000 -0.00000 -0.00000 2.59794 R33 2.78620 0.00000 0.00000 0.00000 0.00000 2.78620 R34 2.62643 -0.00000 0.00000 -0.00000 -0.00000 2.62643 R35 2.04652 0.00000 0.00000 0.00000 0.00000 2.04652 R36 2.62455 -0.00000 0.00000 -0.00000 -0.00000 2.62455 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04246 0.00000 0.00000 0.00000 0.00000 2.04246 R39 2.04057 -0.00000 0.00000 -0.00000 -0.00000 2.04057 R40 2.65807 -0.00000 0.00000 0.00000 0.00000 2.65807 R41 2.65735 0.00000 0.00000 0.00000 0.00000 2.65735 R42 2.04290 0.00000 0.00000 0.00000 0.00000 2.04290 R43 2.62237 -0.00000 0.00000 -0.00000 -0.00000 2.62237 R44 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R45 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R46 2.04723 0.00000 0.00000 -0.00000 -0.00000 2.04723 R47 2.65733 -0.00000 0.00000 -0.00000 -0.00000 2.65733 R48 2.04939 -0.00000 0.00000 0.00000 0.00000 2.04939 R49 2.65512 -0.00000 0.00000 -0.00000 -0.00000 2.65512 R50 2.04957 0.00000 0.00000 0.00000 0.00000 2.04957 R51 2.70661 -0.00000 0.00000 -0.00000 -0.00000 2.70661 A1 1.55613 0.00000 0.00000 0.00000 0.00000 1.55613 A2 1.87838 -0.00000 0.00000 0.00000 0.00000 1.87838 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A4 1.90581 -0.00000 0.00000 -0.00000 -0.00000 1.90581 A5 2.27699 0.00000 0.00000 0.00000 0.00000 2.27700 A6 1.96438 0.00000 0.00000 0.00000 0.00000 1.96438 A7 1.79170 0.00000 0.00000 0.00000 0.00000 1.79170 A8 1.79207 0.00000 0.00000 0.00000 0.00000 1.79207 A9 1.87031 -0.00000 0.00000 -0.00000 -0.00000 1.87031 A10 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A11 1.93145 -0.00000 0.00000 -0.00000 -0.00000 1.93145 A12 1.91947 -0.00000 0.00000 0.00000 0.00000 1.91947 A13 1.90853 0.00000 0.00000 0.00000 0.00000 1.90853 A14 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A15 1.94334 -0.00000 0.00000 -0.00000 -0.00000 1.94334 A16 1.97764 -0.00000 0.00000 -0.00000 -0.00000 1.97764 A17 1.85245 0.00000 0.00000 0.00000 0.00000 1.85245 A18 1.91748 0.00000 0.00000 -0.00000 -0.00000 1.91748 A19 1.89870 0.00000 0.00000 0.00000 0.00000 1.89870 A20 1.87020 -0.00000 0.00000 -0.00000 -0.00000 1.87020 A21 1.95481 0.00000 0.00000 0.00000 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-0.00263 0.00000 0.00000 0.00000 0.00000 -0.00263 D121 0.00133 0.00000 0.00000 -0.00000 -0.00000 0.00133 D122 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D123 -3.14126 0.00000 0.00000 -0.00000 -0.00000 -3.14126 D124 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.182507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798328 2.573593 2 9 0 -3.572333 -1.095915 1.759668 3 9 0 -7.055161 -1.116401 -1.391838 4 8 0 -0.881665 0.251766 -1.296561 5 7 0 -2.100862 2.061812 0.695104 6 7 0 1.546230 -1.029833 0.246296 7 7 0 -1.783321 2.763935 -0.428281 8 7 0 -3.431121 3.812777 0.715488 9 7 0 8.647341 1.037874 -1.643447 10 6 0 -1.568007 -0.225721 -0.156627 11 6 0 -0.895568 -1.586825 0.253541 12 6 0 -1.421191 0.808180 0.996144 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554459 -0.941473 15 6 0 0.474557 -1.415538 0.869726 16 6 0 -3.985493 -0.887744 0.477578 17 6 0 -3.549151 -0.280406 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327564 -1.112582 0.206100 20 6 0 -4.888647 -0.493075 -2.102012 21 6 0 -3.084927 2.704283 1.356084 22 6 0 2.416299 -1.385631 2.367685 23 6 0 -5.756779 -0.905722 -1.099523 24 6 0 3.951662 -0.572755 0.506307 25 6 0 -2.611850 3.799156 -0.368138 26 6 0 5.139246 -0.613982 1.258926 27 6 0 4.010813 -0.107314 -0.819322 28 6 0 6.345895 -0.201134 0.711879 29 6 0 5.213351 0.307406 -1.376618 30 6 0 6.392704 0.264630 -0.614119 31 6 0 7.636225 0.691122 -1.182600 32 1 0 -1.540982 -2.026102 1.019276 33 1 0 -0.359507 1.019330 1.139407 34 1 0 -1.841210 0.425652 1.925557 35 1 0 -0.158879 -2.148437 -1.712444 36 1 0 -1.805015 -2.721178 -1.371823 37 1 0 -0.415314 -3.518360 -0.614486 38 1 0 -1.052803 1.212438 -1.364466 39 1 0 -2.850138 0.033522 -2.542588 40 1 0 -6.007881 -1.435811 0.984251 41 1 0 -5.258276 -0.344621 -3.109982 42 1 0 -3.504668 2.338144 2.282334 43 1 0 3.104593 -1.445431 3.197562 44 1 0 -2.617161 4.566075 -1.130039 45 1 0 5.127238 -0.977055 2.280996 46 1 0 3.098148 -0.075218 -1.402121 47 1 0 7.255155 -0.238565 1.301760 48 1 0 5.246846 0.665939 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457589 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674962 4.289111 6.324003 0.000000 5 N 5.155358 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338010 8.756420 3.149218 4.802185 7 N 6.021775 4.783945 6.616476 2.806758 1.362279 8 N 7.242200 5.020509 6.470803 4.819633 2.199063 9 N 9.388164 12.862919 15.851586 9.567667 11.047223 10 C 3.913737 2.906329 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392899 2.404875 3.867850 12 C 3.743289 2.972534 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432484 2.948434 14 C 3.922588 4.126610 6.419979 2.829398 5.063888 15 C 1.768499 4.155897 7.867707 3.051563 4.330732 16 C 5.261372 1.363008 3.601369 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762165 3.700684 18 C 2.554217 6.269537 10.021438 4.438879 5.672145 19 C 6.561752 2.344075 2.353298 4.887275 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703515 21 C 6.040745 3.852525 6.157229 4.231517 1.348350 22 C 1.725421 6.026387 10.193874 5.194645 5.923440 23 C 7.528238 3.603187 1.347453 5.014513 5.039114 24 C 4.000363 7.645595 11.182516 5.224100 6.603760 25 C 7.163258 5.423265 6.704750 4.054563 2.099989 26 C 4.729097 8.739257 12.489297 6.597833 7.739311 27 C 4.998042 8.070479 11.126627 4.928797 6.659668 28 C 6.106560 10.013479 13.596016 7.515090 8.744651 29 C 6.318789 9.433655 12.350865 6.095796 7.801775 30 C 6.798241 10.333824 13.540944 7.306322 8.779784 31 C 8.226543 11.725281 14.803639 8.529975 10.010766 32 H 2.780858 2.353682 6.086641 3.314587 4.138792 33 H 3.351900 3.896311 7.469962 2.606865 2.077617 34 H 3.478419 2.310730 6.369326 3.366453 2.063602 35 H 4.396069 4.981469 6.980444 2.540935 5.224346 36 H 4.792159 3.946028 5.489968 3.113942 5.218880 37 H 3.806424 4.633748 7.103608 3.859606 5.974481 38 H 5.276015 4.629983 6.438366 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339893 3.893331 40 H 6.955278 2.578506 2.616222 5.859020 5.251835 41 H 8.399981 5.207719 2.603164 4.774819 5.498988 42 H 5.943787 3.474265 6.167610 4.903225 2.136897 43 H 2.457793 6.838936 11.153092 6.242426 6.757205 44 H 8.098454 6.428133 7.214910 4.653272 3.141504 45 H 4.459626 8.715988 12.724778 7.100411 7.999700 46 H 4.926664 7.452117 10.206560 3.994618 5.999580 47 H 6.805867 10.871027 14.588050 8.555673 9.653747 48 H 7.141063 9.908696 12.471241 6.240758 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241514 3.009685 4.532245 10.400031 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411317 1.555438 13 C 4.693645 3.474148 4.460145 11.857892 1.542539 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359461 4.739074 12.953580 2.585484 17 C 5.533395 3.768997 4.793830 12.268257 2.560016 18 C 1.384441 6.012510 7.770596 6.883894 4.468700 19 C 6.874409 5.290698 5.302371 14.259847 3.879737 20 C 6.870975 4.801306 5.348182 13.630005 3.857804 21 C 6.051683 2.209456 1.326262 12.223756 3.629638 22 C 2.320325 6.532468 7.996594 7.796694 4.857184 23 C 7.427016 5.450259 5.564816 14.544830 4.347098 24 C 2.462242 6.700521 8.589652 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662781 4.163410 26 C 3.756077 7.885361 9.661402 4.843462 6.865987 27 C 2.839147 6.478347 8.550154 4.846444 5.619290 28 C 4.892883 8.727872 10.568895 3.518430 7.961455 29 C 4.227273 7.475781 9.559886 3.520946 6.910819 30 C 5.089623 8.551517 10.529232 2.596307 7.988909 31 C 6.487794 9.674368 11.654767 1.164033 9.306509 32 H 3.334805 5.009851 6.144707 10.967222 2.150547 33 H 2.937439 2.743818 4.173471 9.426978 2.165717 34 H 4.051309 3.318353 3.932518 11.096049 2.198730 35 H 2.827602 5.330974 7.220698 9.365193 2.846585 36 H 4.087761 5.565717 7.049373 11.111075 2.785710 37 H 3.283498 6.432211 8.038002 10.195574 3.518495 38 H 3.791741 1.953776 4.091988 9.705724 1.947463 39 H 5.313817 3.614353 5.023481 11.576234 2.721007 40 H 7.600920 6.122093 5.853171 15.093026 4.741139 41 H 7.618098 5.378657 5.937733 14.050914 4.728058 42 H 6.403147 3.239100 2.152896 12.836424 4.033930 43 H 3.363211 7.399811 8.747857 7.766867 5.879751 44 H 7.109312 2.106054 2.153127 11.815278 5.000957 45 H 4.119031 8.312100 9.931707 5.643785 7.164692 46 H 2.457035 5.730435 7.888733 5.664870 4.831864 47 H 5.859346 9.679984 11.443494 3.498817 8.942888 48 H 4.855040 7.596792 9.742380 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853123 4.508259 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874758 5.847802 20 C 4.763360 4.828569 2.447246 4.711099 6.200494 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091763 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194853 6.717956 8.379648 6.637382 4.749030 27 C 5.235701 5.800062 7.084975 5.411795 4.131518 28 C 7.387084 7.837547 9.481628 7.716452 5.997691 29 C 6.600335 7.063846 8.354741 6.686940 5.520033 30 C 7.569652 7.996583 9.478825 7.745894 6.328445 31 C 8.946677 9.316512 10.778632 9.055797 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761003 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661264 4.979685 40 H 5.166477 5.106208 3.433352 5.650710 6.483482 41 H 5.647086 5.736936 3.432412 5.415954 7.060475 42 H 5.131158 2.887205 3.962616 6.447268 5.649763 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537305 4.480265 5.094934 7.347584 7.024064 45 H 6.384089 6.907954 8.652037 6.940987 4.881740 46 H 4.579950 5.191964 6.236112 4.654890 3.720346 47 H 8.327716 8.744601 10.467180 8.689967 6.895536 48 H 7.060013 7.484289 8.597894 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805976 4.352055 6.840909 4.573877 5.043306 22 C 6.693530 7.347579 1.374771 8.044527 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846106 1.474391 9.299762 9.217415 25 C 4.956729 4.416603 7.272370 5.641810 5.158815 26 C 9.162222 9.209595 2.517896 10.531436 10.576821 27 C 8.138301 7.622353 2.489576 9.448140 8.999694 28 C 10.356830 10.203577 3.790191 11.719906 11.585256 29 C 9.459660 8.791320 3.771811 10.753244 10.159593 30 C 10.498893 10.024468 4.287608 11.829377 11.404246 31 C 11.845393 11.243214 5.719867 13.162129 12.614279 32 H 2.750442 3.860003 4.323019 3.979193 4.826953 33 H 4.150027 4.513186 3.632495 5.486138 5.771246 34 H 2.901655 4.138218 4.797318 4.180593 5.133443 35 H 4.585687 3.871389 4.122720 5.609733 5.026200 36 H 3.396506 3.027142 5.370723 4.181600 3.873810 37 H 4.567157 4.653690 4.315414 5.530943 5.601409 38 H 4.050255 2.937782 4.959913 5.113314 4.262212 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727558 4.830875 7.113644 4.420544 5.399416 43 H 7.614371 8.389060 2.218597 8.953262 9.637653 44 H 5.848154 4.977510 7.979134 6.432628 5.630220 45 H 9.289896 9.603789 2.749821 10.659571 10.943626 46 H 7.373699 6.661025 2.676362 8.640319 8.028284 47 H 11.289503 11.234493 4.665269 12.660537 12.614371 48 H 9.794317 8.868642 4.638838 11.035007 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706257 7.934604 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066565 27 C 7.936436 3.785972 9.804174 1.406209 7.702191 28 C 9.889230 4.425659 12.257746 2.431607 9.869648 29 C 9.059476 4.970883 11.040481 2.431449 8.628043 30 C 9.982941 5.237014 12.215371 2.813406 9.676537 31 C 11.200037 6.645679 13.488119 4.245679 10.739937 32 H 4.987360 4.229478 4.849486 5.704778 6.083199 33 H 3.211531 3.872674 6.152169 4.639152 3.882418 34 H 2.657685 4.647861 5.123997 6.047186 4.151559 35 H 6.444107 4.884759 5.766844 4.929724 6.572525 36 H 6.206069 5.795438 4.357347 6.425140 6.646286 37 H 7.052040 4.632484 5.965936 5.385466 7.644049 38 H 3.708979 5.719579 5.165674 5.633061 3.180315 39 H 4.731568 7.338947 3.378339 7.478491 4.354883 40 H 5.081565 8.537167 2.164755 10.008287 6.384893 41 H 5.827951 9.486182 2.145993 9.897098 5.629579 42 H 1.080824 6.995115 5.199195 8.199053 3.155421 43 H 7.676023 1.079824 9.863070 2.953294 8.538011 44 H 3.141000 8.543571 6.308621 8.499096 1.081058 45 H 9.046954 2.742925 11.397141 2.166785 9.472253 46 H 7.318725 4.048894 8.898934 2.148982 6.977390 47 H 10.750842 5.085910 13.248460 3.414307 10.791178 48 H 9.363711 5.911746 11.191081 3.414182 8.700765 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919923 6.828962 6.155807 7.016892 34 H 7.088865 6.485722 8.300276 7.790069 8.618192 35 H 6.265279 4.727598 7.209814 5.916486 7.067705 36 H 7.719059 6.400109 8.782356 7.643939 8.757383 37 H 6.542034 5.591761 7.647038 6.848299 7.788461 38 H 6.968462 5.261096 7.813458 6.331186 7.543005 39 H 8.871360 7.075460 9.757748 8.151955 9.444710 40 H 11.180755 10.266061 12.418309 11.598645 12.618272 41 H 11.281328 9.550888 12.218183 10.634127 11.930878 42 H 9.191282 8.490171 10.293098 9.670351 10.518882 43 H 2.930773 4.329798 4.270004 5.333143 5.316474 44 H 9.628188 8.115859 10.317719 8.917062 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977619 2.631080 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558132 1.775899 37 H 9.103283 2.482567 4.865171 4.903083 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495092 39 H 10.594612 4.317733 4.553257 4.597392 3.562718 40 H 13.977865 4.505869 6.160838 4.659640 6.480033 41 H 13.078827 5.804863 6.626885 6.134029 5.586655 42 H 11.782952 4.949548 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723456 5.438743 5.937393 44 H 10.961293 7.016732 4.777739 5.204024 7.174052 45 H 4.590678 6.867139 5.949214 7.117106 6.727759 46 H 4.607560 5.584858 4.428631 5.976752 3.873340 47 H 2.679847 8.980374 7.719568 9.141891 8.228058 48 H 2.681615 8.062938 6.639369 8.306983 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170386 4.718242 2.451169 0.000000 40 H 4.986716 6.178169 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812200 2.502809 4.302947 42 H 6.468263 7.227331 4.536299 5.386981 4.711033 43 H 6.827229 5.587351 6.720142 8.402110 9.377421 44 H 7.336355 8.394761 3.707972 4.753274 7.210399 45 H 8.027527 6.749958 7.501745 9.376927 11.219754 46 H 5.571627 4.981969 4.346247 6.057607 9.511348 47 H 9.767195 8.559506 8.845130 10.815267 13.320748 48 H 7.890360 7.263287 6.407488 8.122901 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359744 0.000000 45 H 11.718426 9.246640 2.269485 10.116183 0.000000 46 H 8.533416 7.937046 4.799438 7.367522 4.300682 47 H 13.268785 11.107419 4.719931 11.245481 2.456074 48 H 10.577492 10.065116 6.354234 8.869366 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3077.3060110202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.87D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-99921.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1741. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1631 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3521 3284. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -1795.43496940 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000238 -0.000001055 -0.000000777 2 9 0.000000297 -0.000001057 -0.000000542 3 9 -0.000000007 -0.000000014 -0.000000112 4 8 0.000000040 0.000000670 0.000000175 5 7 -0.000000261 -0.000000437 0.000000912 6 7 0.000000222 0.000000069 -0.000000566 7 7 -0.000000147 0.000000001 0.000001308 8 7 -0.000000388 -0.000000715 0.000002038 9 7 -0.000000161 0.000001523 0.000000058 10 6 0.000000008 -0.000000022 -0.000000106 11 6 0.000000164 -0.000000221 -0.000000611 12 6 -0.000000075 -0.000000636 0.000000506 13 6 -0.000000077 -0.000000084 0.000000266 14 6 0.000000134 0.000000348 -0.000001055 15 6 0.000000118 -0.000000387 -0.000000490 16 6 0.000000196 -0.000000602 0.000000105 17 6 -0.000000081 0.000000489 -0.000000022 18 6 0.000000166 -0.000000209 -0.000000625 19 6 0.000000195 -0.000000571 -0.000000143 20 6 -0.000000037 0.000000536 -0.000000012 21 6 -0.000000226 -0.000000813 0.000001577 22 6 0.000000197 -0.000000882 -0.000000745 23 6 -0.000000104 -0.000000040 -0.000000077 24 6 0.000000009 0.000000124 -0.000000458 25 6 -0.000000285 -0.000000200 0.000001893 26 6 0.000000049 -0.000000140 -0.000000470 27 6 -0.000000025 0.000000713 -0.000000151 28 6 0.000000124 0.000000234 -0.000000342 29 6 -0.000000196 0.000001106 -0.000000134 30 6 -0.000000113 0.000000829 -0.000000149 31 6 -0.000000060 0.000001231 -0.000000057 32 1 0.000000120 -0.000000599 -0.000000775 33 1 -0.000000049 -0.000000573 0.000000505 34 1 0.000000019 -0.000001074 0.000000353 35 1 0.000000101 0.000000754 -0.000000914 36 1 0.000000155 0.000000453 -0.000001098 37 1 0.000000276 0.000000249 -0.000001514 38 1 -0.000000154 0.000000518 0.000000645 39 1 -0.000000189 0.000000865 0.000000195 40 1 0.000000166 -0.000000980 -0.000000307 41 1 -0.000000138 0.000000936 0.000000137 42 1 -0.000000088 -0.000001355 0.000001245 43 1 0.000000290 -0.000001183 -0.000000735 44 1 -0.000000471 0.000000267 0.000002227 45 1 0.000000204 -0.000000591 -0.000000674 46 1 -0.000000070 0.000000921 -0.000000141 47 1 0.000000092 0.000000047 -0.000000440 48 1 -0.000000182 0.000001557 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002227 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000073 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -1.09D-11 DEPred=-1.18D-11 R= 9.23D-01 Trust test= 9.23D-01 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00169 0.00242 0.00320 0.00479 0.00604 Eigenvalues --- 0.00732 0.00961 0.01212 0.01416 0.01462 Eigenvalues --- 0.01750 0.01866 0.01921 0.02002 0.02018 Eigenvalues --- 0.02082 0.02091 0.02114 0.02130 0.02132 Eigenvalues --- 0.02144 0.02158 0.02162 0.02191 0.02202 Eigenvalues --- 0.02205 0.02228 0.02234 0.02260 0.02381 Eigenvalues --- 0.02446 0.02609 0.02873 0.03048 0.03871 Eigenvalues --- 0.04756 0.04907 0.05480 0.05530 0.05607 Eigenvalues --- 0.05671 0.05836 0.06368 0.06563 0.07178 Eigenvalues --- 0.08010 0.08083 0.08332 0.09413 0.12338 Eigenvalues --- 0.14098 0.15165 0.15295 0.15964 0.15995 Eigenvalues --- 0.16003 0.16006 0.16011 0.16013 0.16017 Eigenvalues --- 0.16020 0.16100 0.16126 0.16469 0.17310 Eigenvalues --- 0.18254 0.18760 0.20294 0.21006 0.21966 Eigenvalues --- 0.22384 0.22773 0.23069 0.23963 0.24094 Eigenvalues --- 0.24233 0.24635 0.24885 0.24997 0.25035 Eigenvalues --- 0.25340 0.25755 0.25993 0.26276 0.26604 Eigenvalues --- 0.26910 0.28196 0.29189 0.30637 0.31548 Eigenvalues --- 0.31669 0.32037 0.33076 0.34414 0.34439 Eigenvalues --- 0.34547 0.34667 0.34767 0.34863 0.35217 Eigenvalues --- 0.35349 0.35438 0.35500 0.35541 0.35574 Eigenvalues --- 0.35652 0.35719 0.35829 0.36009 0.36122 Eigenvalues --- 0.36217 0.40520 0.40986 0.41905 0.41988 Eigenvalues --- 0.42933 0.43319 0.44145 0.44815 0.45660 Eigenvalues --- 0.45975 0.46229 0.46876 0.46917 0.47175 Eigenvalues --- 0.47653 0.48133 0.49245 0.49574 0.50836 Eigenvalues --- 0.51525 0.53104 0.53739 0.54868 0.59391 Eigenvalues --- 0.62632 0.64468 1.25590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-4.99034538D-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= 1.68653400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34198 -0.00000 0.00000 -0.00000 -0.00000 3.34198 R2 3.26057 0.00000 0.00000 0.00000 0.00000 3.26057 R3 2.57571 -0.00000 0.00000 -0.00000 -0.00000 2.57571 R4 2.54632 0.00000 0.00000 -0.00000 -0.00000 2.54632 R5 2.67148 0.00000 0.00000 0.00000 0.00000 2.67148 R6 1.84845 -0.00000 0.00000 -0.00000 -0.00000 1.84845 R7 2.57433 -0.00000 0.00000 -0.00000 -0.00000 2.57433 R8 2.75419 -0.00000 0.00000 -0.00000 -0.00000 2.75419 R9 2.54801 0.00000 0.00000 0.00000 0.00000 2.54801 R10 2.45367 0.00000 0.00000 0.00000 0.00000 2.45367 R11 2.61621 -0.00000 0.00000 -0.00000 -0.00000 2.61621 R12 2.50826 -0.00000 0.00000 -0.00000 -0.00000 2.50826 R13 2.50627 -0.00000 0.00000 -0.00000 -0.00000 2.50627 R14 2.56727 0.00000 0.00000 0.00000 0.00000 2.56727 R15 2.19970 0.00000 0.00000 0.00000 0.00000 2.19970 R16 2.97175 -0.00000 0.00000 -0.00000 -0.00000 2.97175 R17 2.93935 -0.00000 0.00000 -0.00000 -0.00000 2.93935 R18 2.91498 -0.00000 0.00000 -0.00000 -0.00000 2.91498 R19 2.90977 -0.00000 0.00000 -0.00000 -0.00000 2.90977 R20 2.85734 0.00000 0.00000 -0.00000 -0.00000 2.85734 R21 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R22 2.06342 -0.00000 0.00000 -0.00000 -0.00000 2.06342 R23 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R24 2.64192 -0.00000 0.00000 -0.00000 -0.00000 2.64192 R25 2.64655 0.00000 0.00000 0.00000 0.00000 2.64655 R26 2.06071 -0.00000 0.00000 0.00000 0.00000 2.06071 R27 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R28 2.06613 -0.00000 0.00000 -0.00000 -0.00000 2.06613 R29 2.62217 -0.00000 0.00000 -0.00000 -0.00000 2.62217 R30 2.63553 0.00000 0.00000 0.00000 0.00000 2.63553 R31 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04686 R32 2.59794 0.00000 0.00000 0.00000 0.00000 2.59794 R33 2.78620 -0.00000 0.00000 -0.00000 -0.00000 2.78620 R34 2.62643 0.00000 0.00000 0.00000 0.00000 2.62643 R35 2.04652 -0.00000 0.00000 -0.00000 -0.00000 2.04652 R36 2.62455 0.00000 0.00000 0.00000 0.00000 2.62455 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04246 -0.00000 0.00000 -0.00000 -0.00000 2.04246 R39 2.04057 0.00000 0.00000 0.00000 0.00000 2.04057 R40 2.65807 0.00000 0.00000 -0.00000 -0.00000 2.65807 R41 2.65735 -0.00000 0.00000 -0.00000 -0.00000 2.65735 R42 2.04290 0.00000 0.00000 -0.00000 -0.00000 2.04290 R43 2.62237 0.00000 0.00000 0.00000 0.00000 2.62237 R44 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R45 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R46 2.04723 -0.00000 0.00000 0.00000 0.00000 2.04723 R47 2.65733 0.00000 0.00000 0.00000 0.00000 2.65733 R48 2.04939 0.00000 0.00000 -0.00000 -0.00000 2.04939 R49 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R50 2.04957 -0.00000 0.00000 -0.00000 -0.00000 2.04957 R51 2.70661 0.00000 0.00000 0.00000 0.00000 2.70661 A1 1.55613 -0.00000 0.00000 -0.00000 -0.00000 1.55613 A2 1.87838 0.00000 0.00000 -0.00000 -0.00000 1.87838 A3 2.10012 -0.00000 0.00000 -0.00000 -0.00000 2.10012 A4 1.90581 0.00000 0.00000 0.00000 0.00000 1.90581 A5 2.27700 -0.00000 0.00000 -0.00000 -0.00000 2.27699 A6 1.96438 -0.00000 0.00000 -0.00000 -0.00000 1.96438 A7 1.79170 -0.00000 0.00000 -0.00000 -0.00000 1.79170 A8 1.79207 -0.00000 0.00000 -0.00000 -0.00000 1.79207 A9 1.87031 0.00000 0.00000 0.00000 0.00000 1.87031 A10 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A11 1.93145 0.00000 0.00000 0.00000 0.00000 1.93145 A12 1.91947 0.00000 0.00000 -0.00000 -0.00000 1.91947 A13 1.90853 -0.00000 0.00000 -0.00000 -0.00000 1.90853 A14 1.92900 -0.00000 0.00000 -0.00000 -0.00000 1.92900 A15 1.94334 -0.00000 0.00000 0.00000 0.00000 1.94334 A16 1.97764 0.00000 0.00000 0.00000 0.00000 1.97764 A17 1.85245 -0.00000 0.00000 -0.00000 -0.00000 1.85245 A18 1.91748 -0.00000 0.00000 0.00000 0.00000 1.91748 A19 1.89870 0.00000 0.00000 -0.00000 -0.00000 1.89870 A20 1.87020 0.00000 0.00000 0.00000 0.00000 1.87020 A21 1.95481 -0.00000 0.00000 -0.00000 -0.00000 1.95481 A22 1.89041 0.00000 0.00000 0.00000 0.00000 1.89041 A23 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A24 1.89394 0.00000 0.00000 -0.00000 -0.00000 1.89394 A25 1.94178 0.00000 0.00000 0.00000 0.00000 1.94178 A26 1.90803 -0.00000 0.00000 0.00000 0.00000 1.90803 A27 2.14723 -0.00000 0.00000 -0.00000 -0.00000 2.14722 A28 2.10850 0.00000 0.00000 0.00000 0.00000 2.10850 A29 2.02744 0.00000 0.00000 0.00000 0.00000 2.02744 A30 1.92448 0.00000 0.00000 0.00000 0.00000 1.92448 A31 1.93247 0.00000 0.00000 0.00000 0.00000 1.93247 A32 1.91891 -0.00000 0.00000 -0.00000 -0.00000 1.91891 A33 1.90008 0.00000 0.00000 0.00000 0.00000 1.90008 A34 1.89668 0.00000 0.00000 -0.00000 -0.00000 1.89668 A35 1.89047 0.00000 0.00000 0.00000 0.00000 1.89047 A36 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A37 2.10728 -0.00000 0.00000 0.00000 0.00000 2.10728 A38 2.19676 0.00000 0.00000 -0.00000 -0.00000 2.19676 A39 2.08105 -0.00000 0.00000 -0.00000 -0.00000 2.08105 A40 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 A41 2.16181 0.00000 0.00000 0.00000 0.00000 2.16181 A42 2.13307 -0.00000 0.00000 -0.00000 -0.00000 2.13307 A43 2.05646 0.00000 0.00000 0.00000 0.00000 2.05646 A44 2.09363 -0.00000 0.00000 -0.00000 -0.00000 2.09363 A45 1.99802 -0.00000 0.00000 0.00000 0.00000 1.99802 A46 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 A47 2.21020 0.00000 0.00000 -0.00000 -0.00000 2.21019 A48 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 A49 2.11223 0.00000 0.00000 0.00000 0.00000 2.11223 A50 2.12400 -0.00000 0.00000 -0.00000 -0.00000 2.12400 A51 2.06856 -0.00000 0.00000 0.00000 0.00000 2.06856 A52 2.12159 0.00000 0.00000 -0.00000 -0.00000 2.12159 A53 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A54 1.93048 -0.00000 0.00000 -0.00000 -0.00000 1.93048 A55 2.14376 0.00000 0.00000 -0.00000 -0.00000 2.14376 A56 2.20893 0.00000 0.00000 0.00000 0.00000 2.20893 A57 1.92758 0.00000 0.00000 -0.00000 -0.00000 1.92758 A58 2.10512 -0.00000 0.00000 0.00000 0.00000 2.10512 A59 2.25048 -0.00000 0.00000 -0.00000 -0.00000 2.25048 A60 2.06928 0.00000 0.00000 0.00000 0.00000 2.06928 A61 2.08538 0.00000 0.00000 0.00000 0.00000 2.08538 A62 2.12852 -0.00000 0.00000 -0.00000 -0.00000 2.12852 A63 2.12633 0.00000 0.00000 -0.00000 -0.00000 2.12633 A64 2.08701 -0.00000 0.00000 -0.00000 -0.00000 2.08701 A65 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 A66 2.00468 0.00000 0.00000 0.00000 0.00000 2.00468 A67 2.12284 -0.00000 0.00000 -0.00000 -0.00000 2.12284 A68 2.15565 -0.00000 0.00000 -0.00000 -0.00000 2.15565 A69 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A70 2.09975 0.00000 0.00000 -0.00000 -0.00000 2.09975 A71 2.07220 -0.00000 0.00000 0.00000 0.00000 2.07220 A72 2.11012 0.00000 0.00000 -0.00000 -0.00000 2.11012 A73 2.07317 -0.00000 0.00000 0.00000 0.00000 2.07317 A74 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A75 2.09349 -0.00000 0.00000 -0.00000 -0.00000 2.09349 A76 2.09942 0.00000 0.00000 0.00000 0.00000 2.09942 A77 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A78 2.09434 -0.00000 0.00000 -0.00000 -0.00000 2.09434 A79 2.09900 0.00000 0.00000 0.00000 0.00000 2.09900 A80 2.08984 -0.00000 0.00000 -0.00000 -0.00000 2.08984 A81 2.08735 -0.00000 0.00000 0.00000 0.00000 2.08735 A82 2.09647 -0.00000 0.00000 -0.00000 -0.00000 2.09647 A83 2.09936 0.00000 0.00000 -0.00000 -0.00000 2.09936 A84 3.14056 0.00000 0.00000 0.00000 0.00000 3.14056 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00629 -0.00000 0.00000 -0.00000 -0.00000 0.00629 D2 3.11567 -0.00000 0.00000 -0.00000 -0.00000 3.11567 D3 -0.00381 0.00000 0.00000 0.00000 0.00000 -0.00381 D4 3.13413 0.00000 0.00000 -0.00000 -0.00000 3.13412 D5 -2.78591 -0.00000 0.00000 -0.00000 -0.00000 -2.78591 D6 -0.70834 0.00000 0.00000 -0.00000 -0.00000 -0.70834 D7 1.41771 0.00000 0.00000 -0.00000 -0.00000 1.41771 D8 3.11921 -0.00000 0.00000 -0.00000 -0.00000 3.11921 D9 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D10 -0.99502 0.00000 0.00000 0.00000 0.00000 -0.99501 D11 1.09304 -0.00000 0.00000 0.00000 0.00000 1.09304 D12 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D13 2.11964 0.00000 0.00000 0.00000 0.00000 2.11964 D14 -2.07550 -0.00000 0.00000 0.00000 0.00000 -2.07550 D15 -0.01691 0.00000 0.00000 0.00000 0.00000 -0.01691 D16 -0.00415 0.00000 0.00000 0.00000 0.00000 -0.00415 D17 -3.13951 -0.00000 0.00000 -0.00000 -0.00000 -3.13951 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12112 D19 0.02671 0.00000 0.00000 -0.00000 -0.00000 0.02671 D20 -0.00691 0.00000 0.00000 0.00000 0.00000 -0.00691 D21 -3.11434 0.00000 0.00000 0.00000 0.00000 -3.11434 D22 0.00395 -0.00000 0.00000 -0.00000 -0.00000 0.00395 D23 -3.13387 -0.00000 0.00000 0.00000 0.00000 -3.13387 D24 0.00535 0.00000 0.00000 0.00000 0.00000 0.00535 D25 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D26 0.00689 -0.00000 0.00000 -0.00000 -0.00000 0.00689 D27 -3.14123 0.00000 0.00000 0.00000 0.00000 -3.14123 D28 -0.00777 0.00000 0.00000 0.00000 0.00000 -0.00777 D29 3.13872 0.00000 0.00000 0.00000 0.00000 3.13872 D30 -0.90957 -0.00000 0.00000 -0.00000 -0.00000 -0.90958 D31 1.26240 -0.00000 0.00000 -0.00000 -0.00000 1.26240 D32 -2.97310 -0.00000 0.00000 -0.00000 -0.00000 -2.97310 D33 -2.97728 -0.00000 0.00000 -0.00000 -0.00000 -2.97728 D34 -0.80530 -0.00000 0.00000 -0.00000 -0.00000 -0.80531 D35 1.24238 -0.00000 0.00000 -0.00000 -0.00000 1.24238 D36 1.18469 0.00000 0.00000 0.00000 0.00000 1.18469 D37 -2.92652 0.00000 0.00000 0.00000 0.00000 -2.92651 D38 -0.87884 0.00000 0.00000 0.00000 0.00000 -0.87883 D39 1.15574 0.00000 0.00000 0.00000 0.00000 1.15574 D40 -0.93024 0.00000 0.00000 0.00000 0.00000 -0.93024 D41 -3.03004 0.00000 0.00000 0.00000 0.00000 -3.03004 D42 -3.08074 0.00000 0.00000 0.00000 0.00000 -3.08073 D43 1.11647 0.00000 0.00000 0.00000 0.00000 1.11647 D44 -0.98333 0.00000 0.00000 0.00000 0.00000 -0.98333 D45 -0.97179 -0.00000 0.00000 0.00000 0.00000 -0.97179 D46 -3.05777 -0.00000 0.00000 0.00000 0.00000 -3.05777 D47 1.12562 -0.00000 0.00000 -0.00000 -0.00000 1.12562 D48 -3.09331 0.00000 0.00000 0.00000 0.00000 -3.09331 D49 0.05500 0.00000 0.00000 0.00000 0.00000 0.05500 D50 1.13355 -0.00000 0.00000 -0.00000 -0.00000 1.13355 D51 -2.00132 -0.00000 0.00000 0.00000 0.00000 -2.00132 D52 -0.98189 0.00000 0.00000 0.00000 0.00000 -0.98189 D53 2.16642 0.00000 0.00000 0.00000 0.00000 2.16642 D54 1.12641 0.00000 0.00000 0.00000 0.00000 1.12641 D55 -0.97751 0.00000 0.00000 0.00000 0.00000 -0.97751 D56 -3.06581 0.00000 0.00000 0.00000 0.00000 -3.06581 D57 -1.07906 -0.00000 0.00000 0.00000 0.00000 -1.07906 D58 3.10021 -0.00000 0.00000 -0.00000 -0.00000 3.10021 D59 1.01190 -0.00000 0.00000 -0.00000 -0.00000 1.01190 D60 -3.12129 -0.00000 0.00000 -0.00000 -0.00000 -3.12129 D61 1.05798 -0.00000 0.00000 -0.00000 -0.00000 1.05798 D62 -1.03032 -0.00000 0.00000 -0.00000 -0.00000 -1.03032 D63 1.96595 0.00000 0.00000 -0.00000 -0.00000 1.96595 D64 -1.21213 -0.00000 0.00000 -0.00000 -0.00000 -1.21213 D65 -2.13129 0.00000 0.00000 -0.00000 -0.00000 -2.13129 D66 0.97382 0.00000 0.00000 -0.00000 -0.00000 0.97381 D67 -0.07132 0.00000 0.00000 -0.00000 -0.00000 -0.07132 D68 3.03378 0.00000 0.00000 -0.00000 -0.00000 3.03378 D69 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D70 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.14000 D71 3.13609 -0.00000 0.00000 -0.00000 -0.00000 3.13608 D72 -0.00484 -0.00000 0.00000 -0.00000 -0.00000 -0.00484 D73 3.13960 -0.00000 0.00000 -0.00000 -0.00000 3.13960 D74 0.00596 -0.00000 0.00000 -0.00000 -0.00000 0.00596 D75 0.00428 0.00000 0.00000 0.00000 0.00000 0.00428 D76 -3.12935 0.00000 0.00000 0.00000 0.00000 -3.12935 D77 -3.13903 0.00000 0.00000 0.00000 0.00000 -3.13903 D78 0.00277 0.00000 0.00000 0.00000 0.00000 0.00277 D79 0.00190 0.00000 0.00000 0.00000 0.00000 0.00190 D80 -3.13948 -0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D82 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D83 3.13254 -0.00000 0.00000 -0.00000 -0.00000 3.13254 D84 -0.00813 -0.00000 0.00000 -0.00000 -0.00000 -0.00813 D85 0.00091 -0.00000 0.00000 0.00000 0.00000 0.00091 D86 -3.13664 -0.00000 0.00000 0.00001 0.00001 -3.13664 D87 3.13838 -0.00000 0.00000 -0.00000 -0.00000 3.13838 D88 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D89 -3.05837 0.00000 0.00000 0.00005 0.00005 -3.05832 D90 0.08414 0.00000 0.00000 0.00005 0.00005 0.08419 D91 0.08750 0.00000 0.00000 0.00005 0.00005 0.08756 D92 -3.05317 0.00000 0.00000 0.00005 0.00005 -3.05312 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00182 0.00000 0.00000 0.00000 0.00000 0.00182 D95 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D96 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D97 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00139 0.00000 0.00000 -0.00000 -0.00000 -0.00139 D100 3.13840 -0.00000 0.00000 -0.00000 -0.00000 3.13840 D101 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D102 0.01121 0.00000 0.00000 0.00001 0.00001 0.01122 D103 0.00381 -0.00000 0.00000 0.00000 0.00000 0.00381 D104 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D105 3.13760 -0.00000 0.00000 -0.00000 -0.00000 3.13759 D106 -0.00197 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D107 -0.00310 -0.00000 0.00000 -0.00000 -0.00000 -0.00311 D108 3.14051 0.00000 0.00000 -0.00000 -0.00000 3.14051 D109 -0.00196 0.00000 0.00000 -0.00000 -0.00000 -0.00197 D110 -3.14047 0.00000 0.00000 0.00000 0.00000 -3.14046 D111 3.13323 -0.00000 0.00000 -0.00001 -0.00001 3.13323 D112 -0.00527 -0.00000 0.00000 -0.00000 -0.00000 -0.00527 D113 0.00057 0.00000 0.00000 0.00000 0.00000 0.00057 D114 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14001 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D117 -0.00064 -0.00000 0.00000 -0.00000 -0.00000 -0.00064 D118 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D119 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D120 -0.00263 -0.00000 0.00000 -0.00000 -0.00000 -0.00263 D121 0.00133 -0.00000 0.00000 0.00000 0.00000 0.00133 D122 -3.14135 -0.00000 0.00000 -0.00000 -0.00000 -3.14135 D123 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14126 D124 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.242973D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7685 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7254 -DE/DX = 0.0 ! ! R3 R(2,16) 1.363 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3475 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4137 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9782 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3623 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4575 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3483 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3844 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3273 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3263 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3585 -DE/DX = 0.0 ! ! R15 R(9,31) 1.164 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5726 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5554 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5398 -DE/DX = 0.0 ! ! R20 R(11,15) 1.512 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0936 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0919 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0893 -DE/DX = 0.0 ! ! R24 R(13,16) 1.398 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4005 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0927 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0933 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3876 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3947 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0832 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3748 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4744 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3898 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3889 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4066 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4062 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0811 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3877 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0847 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3888 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0833 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4062 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0845 -DE/DX = 0.0 ! ! R49 R(29,30) 1.405 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0846 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4323 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.1594 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.6233 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3282 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.1951 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.4622 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.5508 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.657 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6781 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.161 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1034 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.664 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9773 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3508 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.5235 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3454 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.3103 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.1374 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.8635 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7874 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.1547 -DE/DX = 0.0 ! ! A21 A(5,12,10) 112.0024 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3124 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3663 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5148 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2555 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.322 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0268 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8083 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1638 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2644 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7222 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9455 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8668 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6717 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3158 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3679 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.738 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.8651 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2353 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.902 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8627 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2159 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8265 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.956 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.4781 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8867 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.6348 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2817 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0221 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6961 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.52 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5583 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.9216 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.6083 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8283 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.5623 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4423 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6145 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9428 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5612 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4836 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9552 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8295 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5769 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5935 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8597 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.63 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5098 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9639 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.307 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7281 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9012 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7836 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3151 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9479 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2879 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.7639 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.997 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2639 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.7391 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.5962 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1192 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.2846 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9409 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9744 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3602 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.5147 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2183 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5719 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -159.621 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -40.5849 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 81.2288 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.7173 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0391 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.0101 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 62.6265 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -179.4252 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.4463 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.9171 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.9688 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2377 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8805 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.8269 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.5303 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3959 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.4385 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2262 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5572 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3068 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9679 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3946 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9791 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4453 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8352 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.1149 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 72.3302 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.3464 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -170.5857 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.1406 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 71.1829 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.878 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.677 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.3535 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.2191 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.2987 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.6083 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.513 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.9692 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.3405 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.6795 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.1973 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.4931 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2335 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.1514 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.9476 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.6675 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.2583 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.1267 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5384 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.0071 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6582 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.8258 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.6287 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.9777 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8367 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.6178 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0332 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.6406 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.45 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.114 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.7954 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.0865 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.8229 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0528 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9087 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6844 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2771 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.8857 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.3417 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2453 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2987 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8533 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1586 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.109 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8791 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0532 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) 179.9996 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4814 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4658 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0519 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.716 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8157 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0478 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.229 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.8238 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.0166 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.9307 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9976 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.1044 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0095 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9076 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9721 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1308 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.0798 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8173 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7294 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6429 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2183 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.4093 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7709 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1129 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.178 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9381 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1126 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9354 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.5208 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.302 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0328 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9095 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9149 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0274 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0368 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9742 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7868 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1506 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0764 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9862 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.981 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753663 -1.798328 2.573593 2 9 0 -3.572333 -1.095915 1.759668 3 9 0 -7.055161 -1.116401 -1.391838 4 8 0 -0.881665 0.251766 -1.296561 5 7 0 -2.100862 2.061812 0.695104 6 7 0 1.546230 -1.029833 0.246296 7 7 0 -1.783321 2.763935 -0.428281 8 7 0 -3.431121 3.812777 0.715488 9 7 0 8.647341 1.037874 -1.643447 10 6 0 -1.568007 -0.225721 -0.156627 11 6 0 -0.895568 -1.586825 0.253541 12 6 0 -1.421191 0.808180 0.996144 13 6 0 -3.056807 -0.467987 -0.479437 14 6 0 -0.814545 -2.554459 -0.941473 15 6 0 0.474557 -1.415538 0.869726 16 6 0 -3.985493 -0.887744 0.477578 17 6 0 -3.549151 -0.280406 -1.777047 18 6 0 2.658455 -1.001100 1.070192 19 6 0 -5.327564 -1.112582 0.206100 20 6 0 -4.888647 -0.493075 -2.102012 21 6 0 -3.084927 2.704283 1.356084 22 6 0 2.416299 -1.385631 2.367685 23 6 0 -5.756779 -0.905722 -1.099523 24 6 0 3.951662 -0.572755 0.506307 25 6 0 -2.611850 3.799156 -0.368138 26 6 0 5.139246 -0.613982 1.258926 27 6 0 4.010813 -0.107314 -0.819322 28 6 0 6.345895 -0.201134 0.711879 29 6 0 5.213351 0.307406 -1.376618 30 6 0 6.392704 0.264630 -0.614119 31 6 0 7.636225 0.691122 -1.182600 32 1 0 -1.540982 -2.026102 1.019276 33 1 0 -0.359507 1.019330 1.139407 34 1 0 -1.841210 0.425652 1.925557 35 1 0 -0.158879 -2.148437 -1.712444 36 1 0 -1.805015 -2.721178 -1.371823 37 1 0 -0.415314 -3.518360 -0.614486 38 1 0 -1.052803 1.212438 -1.364466 39 1 0 -2.850138 0.033522 -2.542588 40 1 0 -6.007881 -1.435811 0.984251 41 1 0 -5.258276 -0.344621 -3.109982 42 1 0 -3.504668 2.338144 2.282334 43 1 0 3.104593 -1.445431 3.197562 44 1 0 -2.617161 4.566075 -1.130039 45 1 0 5.127238 -0.977055 2.280996 46 1 0 3.098148 -0.075218 -1.402121 47 1 0 7.255155 -0.238565 1.301760 48 1 0 5.246846 0.665939 -2.399683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457589 0.000000 3 F 8.784497 4.697073 0.000000 4 O 4.674962 4.289111 6.324003 0.000000 5 N 5.155358 3.642769 6.245114 2.954563 0.000000 6 N 2.575860 5.338010 8.756420 3.149218 4.802185 7 N 6.021775 4.783945 6.616476 2.806758 1.362279 8 N 7.242200 5.020509 6.470803 4.819633 2.199063 9 N 9.388164 12.862919 15.851586 9.567667 11.047223 10 C 3.913737 2.906329 5.694551 1.413687 2.498438 11 C 2.854354 3.110383 6.392899 2.404875 3.867850 12 C 3.743289 2.972534 6.414677 2.420161 1.457454 13 C 5.060679 2.381943 4.152078 2.432484 2.948434 14 C 3.922588 4.126610 6.419979 2.829398 5.063888 15 C 1.768499 4.155897 7.867707 3.051563 4.330732 16 C 5.261372 1.363008 3.601369 3.752306 3.506998 17 C 6.304471 3.629593 3.624828 2.762165 3.700684 18 C 2.554217 6.269537 10.021438 4.438879 5.672145 19 C 6.561752 2.344075 2.353298 4.887275 4.552748 20 C 7.443159 4.124157 2.363614 4.154448 4.703515 21 C 6.040745 3.852525 6.157229 4.231517 1.348350 22 C 1.725421 6.026387 10.193874 5.194645 5.923440 23 C 7.528238 3.603187 1.347453 5.014513 5.039114 24 C 4.000363 7.645595 11.182516 5.224100 6.603760 25 C 7.163258 5.423265 6.704750 4.054563 2.099989 26 C 4.729097 8.739257 12.489297 6.597833 7.739311 27 C 4.998042 8.070479 11.126627 4.928797 6.659668 28 C 6.106560 10.013479 13.596016 7.515090 8.744651 29 C 6.318789 9.433655 12.350865 6.095796 7.801775 30 C 6.798241 10.333824 13.540944 7.306322 8.779784 31 C 8.226543 11.725281 14.803639 8.529975 10.010766 32 H 2.780858 2.353682 6.086641 3.314587 4.138792 33 H 3.351900 3.896311 7.469962 2.606865 2.077617 34 H 3.478419 2.310730 6.369326 3.366453 2.063602 35 H 4.396069 4.981469 6.980444 2.540935 5.224346 36 H 4.792159 3.946028 5.489968 3.113942 5.218880 37 H 3.806424 4.633748 7.103608 3.859606 5.974481 38 H 5.276015 4.629983 6.438366 0.978157 2.462051 39 H 6.520610 4.506284 4.508743 2.339893 3.893331 40 H 6.955278 2.578506 2.616222 5.859020 5.251835 41 H 8.399981 5.207719 2.603164 4.774819 5.498988 42 H 5.943787 3.474265 6.167610 4.903225 2.136897 43 H 2.457793 6.838936 11.153092 6.242426 6.757205 44 H 8.098454 6.428133 7.214910 4.653272 3.141504 45 H 4.459626 8.715988 12.724778 7.100411 7.999700 46 H 4.926664 7.452117 10.206560 3.994618 5.999580 47 H 6.805867 10.871027 14.588050 8.555673 9.653747 48 H 7.141063 9.908696 12.471241 6.240758 8.094133 6 7 8 9 10 6 N 0.000000 7 N 5.092508 0.000000 8 N 6.960246 2.263519 0.000000 9 N 7.633631 10.642115 12.615620 0.000000 10 C 3.241514 3.009685 4.532245 10.400031 0.000000 11 C 2.504529 4.492449 5.983153 10.077436 1.572582 12 C 3.570175 2.446447 3.625767 10.411317 1.555438 13 C 4.693645 3.474148 4.460145 11.857892 1.542539 14 C 3.050990 5.430213 7.080514 10.145191 2.570352 15 C 1.298427 4.924513 6.527893 8.895485 2.577039 16 C 5.538379 4.359461 4.739074 12.953580 2.585484 17 C 5.533395 3.768997 4.793830 12.268257 2.560016 18 C 1.384441 6.012510 7.770596 6.883894 4.468700 19 C 6.874409 5.290698 5.302371 14.259847 3.879737 20 C 6.870975 4.801306 5.348182 13.630005 3.857804 21 C 6.051683 2.209456 1.326262 12.223756 3.629638 22 C 2.320325 6.532468 7.996594 7.796694 4.857184 23 C 7.427016 5.450259 5.564816 14.544830 4.347098 24 C 2.462242 6.700521 8.589652 5.409710 5.570158 25 C 6.402054 1.327313 1.358541 11.662781 4.163410 26 C 3.756077 7.885361 9.661402 4.843462 6.865987 27 C 2.839147 6.478347 8.550154 4.846444 5.619290 28 C 4.892883 8.727872 10.568895 3.518430 7.961455 29 C 4.227273 7.475781 9.559886 3.520946 6.910819 30 C 5.089623 8.551517 10.529232 2.596307 7.988909 31 C 6.487794 9.674368 11.654767 1.164033 9.306509 32 H 3.334805 5.009851 6.144707 10.967222 2.150547 33 H 2.937439 2.743818 4.173471 9.426978 2.165717 34 H 4.051309 3.318353 3.932518 11.096049 2.198730 35 H 2.827602 5.330974 7.220698 9.365193 2.846585 36 H 4.087761 5.565717 7.049373 11.111075 2.785710 37 H 3.283498 6.432211 8.038002 10.195574 3.518495 38 H 3.791741 1.953776 4.091988 9.705724 1.947463 39 H 5.313817 3.614353 5.023481 11.576234 2.721007 40 H 7.600920 6.122093 5.853171 15.093026 4.741139 41 H 7.618098 5.378657 5.937733 14.050914 4.728058 42 H 6.403147 3.239100 2.152896 12.836424 4.033930 43 H 3.363211 7.399811 8.747857 7.766867 5.879751 44 H 7.109312 2.106054 2.153127 11.815278 5.000957 45 H 4.119031 8.312100 9.931707 5.643785 7.164692 46 H 2.457035 5.730435 7.888733 5.664870 4.831864 47 H 5.859346 9.679984 11.443494 3.498817 8.942888 48 H 4.855040 7.596792 9.742380 3.503369 7.229701 11 12 13 14 15 11 C 0.000000 12 C 2.561988 0.000000 13 C 2.541655 2.545816 0.000000 14 C 1.539786 3.928068 3.097512 0.000000 15 C 1.512041 2.924852 3.897259 2.497873 0.000000 16 C 3.175932 3.117806 1.398046 3.853123 4.508259 17 C 3.587690 3.661122 1.400493 3.653433 4.948147 18 C 3.693383 4.463461 5.945568 4.303656 2.231895 19 C 4.457549 4.424166 2.458007 4.874758 5.847802 20 C 4.763360 4.828569 2.447246 4.711099 6.200494 21 C 4.941913 2.548094 3.665137 6.171530 5.466205 22 C 3.934279 4.628203 6.237233 4.770225 2.452578 23 C 5.091763 5.111419 2.804633 5.212388 6.554953 24 C 4.958616 5.569064 7.078228 5.360966 3.596195 25 C 5.686905 3.496408 4.291722 6.627778 6.184759 26 C 6.194853 6.717956 8.379648 6.637382 4.749030 27 C 5.235701 5.800062 7.084975 5.411795 4.131518 28 C 7.387084 7.837547 9.481628 7.716452 5.997691 29 C 6.600335 7.063846 8.354741 6.686940 5.520033 30 C 7.569652 7.996583 9.478825 7.745894 6.328445 31 C 8.946677 9.316512 10.778632 9.055797 7.742063 32 H 1.093561 2.836907 2.640377 2.156713 2.111292 33 H 2.804312 1.091917 3.479684 4.160420 2.587851 34 H 2.782075 1.089290 2.839060 4.260865 3.141264 35 H 2.173296 4.203744 3.569623 1.090481 2.757895 36 H 2.180747 4.267429 2.727674 1.092715 3.453359 37 H 2.171392 4.724919 4.037388 1.093349 2.723347 38 H 3.237058 2.423141 2.761003 3.798053 3.772360 39 H 3.776798 3.894176 2.133264 3.661264 4.979685 40 H 5.166477 5.106208 3.433352 5.650710 6.483482 41 H 5.647086 5.736936 3.432412 5.415954 7.060475 42 H 5.131158 2.887205 3.962616 6.447268 5.649763 43 H 4.968757 5.514320 7.241448 5.806996 3.512379 44 H 6.537305 4.480265 5.094934 7.347584 7.024064 45 H 6.384089 6.907954 8.652037 6.940987 4.881740 46 H 4.579950 5.191964 6.236112 4.654890 3.720346 47 H 8.327716 8.744601 10.467180 8.689967 6.895536 48 H 7.060013 7.484289 8.597894 7.016965 6.147871 16 17 18 19 20 16 C 0.000000 17 C 2.375413 0.000000 18 C 6.671289 6.867353 0.000000 19 C 1.387590 2.790724 8.033404 0.000000 20 C 2.761474 1.394661 8.202421 2.429777 0.000000 21 C 3.805976 4.352055 6.840909 4.573877 5.043306 22 C 6.693530 7.347579 1.374771 8.044527 8.610289 23 C 2.371714 2.392421 8.690968 1.389845 1.388854 24 C 7.943455 7.846106 1.474391 9.299762 9.217415 25 C 4.956729 4.416603 7.272370 5.641810 5.158815 26 C 9.162222 9.209595 2.517896 10.531436 10.576821 27 C 8.138301 7.622353 2.489576 9.448140 8.999694 28 C 10.356830 10.203577 3.790191 11.719906 11.585256 29 C 9.459660 8.791320 3.771811 10.753244 10.159593 30 C 10.498893 10.024468 4.287608 11.829377 11.404246 31 C 11.845393 11.243214 5.719867 13.162129 12.614279 32 H 2.750442 3.860003 4.323019 3.979193 4.826953 33 H 4.150027 4.513186 3.632495 5.486138 5.771246 34 H 2.901655 4.138218 4.797318 4.180593 5.133443 35 H 4.585687 3.871389 4.122720 5.609733 5.026200 36 H 3.396506 3.027142 5.370723 4.181600 3.873810 37 H 4.567157 4.653690 4.315414 5.530943 5.601409 38 H 4.050255 2.937782 4.959913 5.113314 4.262212 39 H 3.355468 1.083154 6.668375 3.873819 2.151029 40 H 2.155724 3.873639 8.677658 1.082972 3.415620 41 H 3.845198 2.168397 8.976606 3.404551 1.083821 42 H 3.727558 4.830875 7.113644 4.420544 5.399416 43 H 7.614371 8.389060 2.218597 8.953262 9.637653 44 H 5.848154 4.977510 7.979134 6.432628 5.630220 45 H 9.289896 9.603789 2.749821 10.659571 10.943626 46 H 7.373699 6.661025 2.676362 8.640319 8.028284 47 H 11.289503 11.234493 4.665269 12.660537 12.614371 48 H 9.794317 8.868642 4.638838 11.035007 10.205887 21 22 23 24 25 21 C 0.000000 22 C 6.929230 0.000000 23 C 5.118685 8.891066 0.000000 24 C 7.808629 2.546142 9.845983 0.000000 25 C 2.096542 7.723278 5.706257 7.934604 0.000000 26 C 8.868898 3.039610 11.152163 1.406588 9.066565 27 C 7.936436 3.785972 9.804174 1.406209 7.702191 28 C 9.889230 4.425659 12.257746 2.431607 9.869648 29 C 9.059476 4.970883 11.040481 2.431449 8.628043 30 C 9.982941 5.237014 12.215371 2.813406 9.676537 31 C 11.200037 6.645679 13.488119 4.245679 10.739937 32 H 4.987360 4.229478 4.849486 5.704778 6.083199 33 H 3.211531 3.872674 6.152169 4.639152 3.882418 34 H 2.657685 4.647861 5.123997 6.047186 4.151559 35 H 6.444107 4.884759 5.766844 4.929724 6.572525 36 H 6.206069 5.795438 4.357347 6.425140 6.646286 37 H 7.052040 4.632484 5.965936 5.385466 7.644049 38 H 3.708979 5.719579 5.165674 5.633061 3.180315 39 H 4.731568 7.338947 3.378339 7.478491 4.354883 40 H 5.081565 8.537167 2.164755 10.008287 6.384893 41 H 5.827951 9.486182 2.145993 9.897098 5.629579 42 H 1.080824 6.995115 5.199195 8.199053 3.155421 43 H 7.676023 1.079824 9.863070 2.953294 8.538011 44 H 3.141000 8.543571 6.308621 8.499096 1.081058 45 H 9.046954 2.742925 11.397141 2.166785 9.472253 46 H 7.318725 4.048894 8.898934 2.148982 6.977390 47 H 10.750842 5.085910 13.248460 3.414307 10.791178 48 H 9.363711 5.911746 11.191081 3.414182 8.700765 26 27 28 29 30 26 C 0.000000 27 C 2.418509 0.000000 28 C 1.387699 2.793919 0.000000 29 C 2.792944 1.388765 2.429627 0.000000 30 C 2.418970 2.419474 1.406199 1.405029 0.000000 31 C 3.728170 3.730024 2.459699 2.460731 1.432275 32 H 6.832053 6.155048 8.101101 7.537014 8.417767 33 H 5.737445 4.919923 6.828962 6.155807 7.016892 34 H 7.088865 6.485722 8.300276 7.790069 8.618192 35 H 6.265279 4.727598 7.209814 5.916486 7.067705 36 H 7.719059 6.400109 8.782356 7.643939 8.757383 37 H 6.542034 5.591761 7.647038 6.848299 7.788461 38 H 6.968462 5.261096 7.813458 6.331186 7.543005 39 H 8.871360 7.075460 9.757748 8.151955 9.444710 40 H 11.180755 10.266061 12.418309 11.598645 12.618272 41 H 11.281328 9.550888 12.218183 10.634127 11.930878 42 H 9.191282 8.490171 10.293098 9.670351 10.518882 43 H 2.930773 4.329798 4.270004 5.333143 5.316474 44 H 9.628188 8.115859 10.317719 8.917062 9.997313 45 H 1.084709 3.408053 2.132911 3.877550 3.394830 46 H 3.396692 1.083348 3.877204 2.149683 3.404489 47 H 2.149382 3.878398 1.084488 3.411855 2.160467 48 H 3.877525 2.150172 3.411971 1.084588 2.159232 31 32 33 34 35 31 C 0.000000 32 H 9.821033 0.000000 33 H 8.332536 3.268788 0.000000 34 H 9.977619 2.631080 1.779306 0.000000 35 H 8.313090 3.063898 4.267090 4.763531 0.000000 36 H 10.040747 2.504037 4.731508 4.558132 1.775899 37 H 9.103283 2.482567 4.865171 4.903083 1.774250 38 H 8.706552 4.050764 2.605250 3.473452 3.495092 39 H 10.594612 4.317733 4.553257 4.597392 3.562718 40 H 13.977865 4.505869 6.160838 4.659640 6.480033 41 H 13.078827 5.804863 6.626885 6.134029 5.586655 42 H 11.782952 4.949548 3.596887 2.559689 6.876188 43 H 6.654800 5.163669 4.723456 5.438743 5.937393 44 H 10.961293 7.016732 4.777739 5.204024 7.174052 45 H 4.590678 6.867139 5.949214 7.117106 6.727759 46 H 4.607560 5.584858 4.428631 5.976752 3.873340 47 H 2.679847 8.980374 7.719568 9.141891 8.228058 48 H 2.681615 8.062938 6.639369 8.306983 6.133096 36 37 38 39 40 36 H 0.000000 37 H 1.772097 0.000000 38 H 4.004899 4.832113 0.000000 39 H 3.170386 4.718242 2.451169 0.000000 40 H 4.986716 6.178169 6.089540 4.956700 0.000000 41 H 4.538087 6.305109 4.812200 2.502809 4.302947 42 H 6.468263 7.227331 4.536299 5.386981 4.711033 43 H 6.827229 5.587351 6.720142 8.402110 9.377421 44 H 7.336355 8.394761 3.707972 4.753274 7.210399 45 H 8.027527 6.749958 7.501745 9.376927 11.219754 46 H 5.571627 4.981969 4.346247 6.057607 9.511348 47 H 9.767195 8.559506 8.845130 10.815267 13.320748 48 H 7.890360 7.263287 6.407488 8.122901 11.938896 41 42 43 44 45 41 H 0.000000 42 H 6.272913 0.000000 43 H 10.532544 7.670425 0.000000 44 H 5.916975 4.170808 9.359744 0.000000 45 H 11.718426 9.246640 2.269485 10.116183 0.000000 46 H 8.533416 7.937046 4.799438 7.367522 4.300682 47 H 13.268785 11.107419 4.719931 11.245481 2.456074 48 H 10.577492 10.065116 6.354234 8.869366 4.962106 46 47 48 46 H 0.000000 47 H 4.961689 0.000000 48 H 2.482206 4.307217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2693684 0.0623438 0.0590652 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92823 -24.73038 -24.71820 -19.15285 -14.43968 Alpha occ. eigenvalues -- -14.37770 -14.34694 -14.33900 -14.33807 -10.29370 Alpha occ. eigenvalues -- -10.28992 -10.27962 -10.26836 -10.26802 -10.25052 Alpha occ. eigenvalues -- -10.24977 -10.24257 -10.23797 -10.23329 -10.23316 Alpha occ. eigenvalues -- -10.22467 -10.22317 -10.21770 -10.21596 -10.21558 Alpha occ. eigenvalues -- -10.21276 -10.21216 -10.21148 -10.20662 -10.20549 Alpha occ. eigenvalues -- -10.18374 -7.98950 -5.95327 -5.94971 -5.94689 Alpha occ. eigenvalues -- -1.23805 -1.23023 -1.09461 -1.03689 -0.97868 Alpha occ. eigenvalues -- -0.91839 -0.90922 -0.88218 -0.87840 -0.85835 Alpha occ. eigenvalues -- -0.82781 -0.81199 -0.80045 -0.77556 -0.76913 Alpha occ. eigenvalues -- -0.76743 -0.74972 -0.73190 -0.67704 -0.65979 Alpha occ. eigenvalues -- -0.64314 -0.64244 -0.64155 -0.62914 -0.61234 Alpha occ. eigenvalues -- -0.60478 -0.59284 -0.56911 -0.56220 -0.55119 Alpha occ. eigenvalues -- -0.54533 -0.53966 -0.52334 -0.51998 -0.50327 Alpha occ. eigenvalues -- -0.49864 -0.48909 -0.48080 -0.47821 -0.46949 Alpha occ. eigenvalues -- -0.46811 -0.46111 -0.45652 -0.45082 -0.44676 Alpha occ. eigenvalues -- -0.44249 -0.43903 -0.43710 -0.43360 -0.42914 Alpha occ. eigenvalues -- -0.41799 -0.40750 -0.40249 -0.39622 -0.39171 Alpha occ. eigenvalues -- -0.38196 -0.37763 -0.37348 -0.36997 -0.36780 Alpha occ. eigenvalues -- -0.36527 -0.36274 -0.36077 -0.35364 -0.35030 Alpha occ. eigenvalues -- -0.33256 -0.32907 -0.30609 -0.30116 -0.29500 Alpha occ. eigenvalues -- -0.29231 -0.28610 -0.27998 -0.27578 -0.27265 Alpha occ. eigenvalues -- -0.26862 -0.25429 -0.23242 Alpha virt. eigenvalues -- -0.06690 -0.03532 -0.02193 -0.01797 -0.01215 Alpha virt. eigenvalues -- -0.00897 0.00292 0.03318 0.03367 0.03795 Alpha virt. eigenvalues -- 0.07126 0.07626 0.08962 0.09845 0.10410 Alpha virt. eigenvalues -- 0.11311 0.11559 0.11798 0.12673 0.13530 Alpha virt. eigenvalues -- 0.13635 0.13985 0.14220 0.14491 0.15613 Alpha virt. eigenvalues -- 0.16116 0.16321 0.16732 0.17130 0.17587 Alpha virt. eigenvalues -- 0.17891 0.18836 0.18882 0.20009 0.20236 Alpha virt. eigenvalues -- 0.20508 0.21169 0.21712 0.22709 0.23351 Alpha virt. eigenvalues -- 0.23973 0.24342 0.24970 0.25865 0.26792 Alpha virt. eigenvalues -- 0.28135 0.29119 0.29330 0.30184 0.31166 Alpha virt. eigenvalues -- 0.32248 0.32430 0.33348 0.34281 0.35454 Alpha virt. eigenvalues -- 0.36269 0.37081 0.37507 0.39061 0.39902 Alpha virt. eigenvalues -- 0.41927 0.42624 0.43472 0.43752 0.46933 Alpha virt. eigenvalues -- 0.47656 0.48632 0.49184 0.49719 0.50359 Alpha virt. eigenvalues -- 0.50910 0.51274 0.51385 0.52070 0.53019 Alpha virt. eigenvalues -- 0.53094 0.53491 0.53604 0.53996 0.55273 Alpha virt. eigenvalues -- 0.55755 0.55981 0.56203 0.56914 0.57214 Alpha virt. eigenvalues -- 0.57536 0.57827 0.58090 0.58540 0.59265 Alpha virt. eigenvalues -- 0.59393 0.59642 0.60342 0.61068 0.61155 Alpha virt. eigenvalues -- 0.62360 0.63031 0.63464 0.64033 0.64347 Alpha virt. eigenvalues -- 0.64396 0.64876 0.65094 0.65971 0.66295 Alpha virt. eigenvalues -- 0.67071 0.68225 0.69775 0.69986 0.70948 Alpha virt. eigenvalues -- 0.71946 0.72294 0.72913 0.73396 0.74313 Alpha virt. eigenvalues -- 0.75570 0.76117 0.77026 0.77089 0.77548 Alpha virt. eigenvalues -- 0.77956 0.78292 0.78662 0.79204 0.79609 Alpha virt. eigenvalues -- 0.80330 0.80786 0.81149 0.81518 0.81974 Alpha virt. eigenvalues -- 0.82426 0.82986 0.83630 0.84242 0.84742 Alpha virt. eigenvalues -- 0.85600 0.86110 0.86390 0.86864 0.87121 Alpha virt. eigenvalues -- 0.87506 0.88043 0.88585 0.89017 0.90169 Alpha virt. eigenvalues -- 0.91182 0.92127 0.92802 0.93409 0.93923 Alpha virt. eigenvalues -- 0.94311 0.94773 0.96083 0.96727 0.97365 Alpha virt. eigenvalues -- 0.97683 0.98261 0.99152 1.00326 1.01003 Alpha virt. eigenvalues -- 1.02316 1.03752 1.04141 1.05819 1.07713 Alpha virt. eigenvalues -- 1.09538 1.10620 1.11440 1.11947 1.12951 Alpha virt. eigenvalues -- 1.13873 1.14275 1.15388 1.16045 1.16567 Alpha virt. eigenvalues -- 1.17582 1.18141 1.19814 1.20619 1.21043 Alpha virt. eigenvalues -- 1.21783 1.22466 1.24564 1.25509 1.26483 Alpha virt. eigenvalues -- 1.26844 1.27301 1.29405 1.29682 1.31484 Alpha virt. eigenvalues -- 1.31695 1.32783 1.33587 1.34429 1.35017 Alpha virt. eigenvalues -- 1.35195 1.36322 1.36550 1.36899 1.37258 Alpha virt. eigenvalues -- 1.37889 1.38093 1.38581 1.39768 1.40375 Alpha virt. eigenvalues -- 1.41408 1.42492 1.42836 1.43483 1.44580 Alpha virt. eigenvalues -- 1.45598 1.46443 1.47218 1.48031 1.48976 Alpha virt. eigenvalues -- 1.50385 1.50891 1.52545 1.52876 1.54621 Alpha virt. eigenvalues -- 1.55619 1.57096 1.58494 1.61597 1.62308 Alpha virt. eigenvalues -- 1.63677 1.64810 1.66788 1.67649 1.69547 Alpha virt. eigenvalues -- 1.70900 1.71814 1.73464 1.74363 1.74563 Alpha virt. eigenvalues -- 1.75272 1.75613 1.76876 1.76991 1.78245 Alpha virt. eigenvalues -- 1.79175 1.79639 1.79952 1.80634 1.80920 Alpha virt. eigenvalues -- 1.81240 1.82040 1.83688 1.84015 1.84728 Alpha virt. eigenvalues -- 1.85739 1.86969 1.87981 1.88547 1.89599 Alpha virt. eigenvalues -- 1.90423 1.90833 1.91080 1.92250 1.92565 Alpha virt. eigenvalues -- 1.92911 1.93544 1.93659 1.94433 1.95169 Alpha virt. eigenvalues -- 1.96008 1.96502 1.96783 1.97228 1.98680 Alpha virt. eigenvalues -- 1.99012 1.99847 2.01951 2.02371 2.03813 Alpha virt. eigenvalues -- 2.04386 2.04958 2.05342 2.06262 2.06964 Alpha virt. eigenvalues -- 2.07164 2.08534 2.09471 2.10118 2.10903 Alpha virt. eigenvalues -- 2.11176 2.11848 2.13232 2.14168 2.14728 Alpha virt. eigenvalues -- 2.15958 2.16737 2.18335 2.19644 2.20968 Alpha virt. eigenvalues -- 2.21695 2.22795 2.23437 2.24586 2.24625 Alpha virt. eigenvalues -- 2.25973 2.26181 2.26708 2.27029 2.28906 Alpha virt. eigenvalues -- 2.29102 2.29766 2.30071 2.30762 2.31756 Alpha virt. eigenvalues -- 2.33378 2.34006 2.34747 2.35970 2.36845 Alpha virt. eigenvalues -- 2.37461 2.38682 2.39438 2.39916 2.40159 Alpha virt. eigenvalues -- 2.40929 2.42931 2.44377 2.44805 2.45726 Alpha virt. eigenvalues -- 2.46774 2.47659 2.48027 2.48945 2.49199 Alpha virt. eigenvalues -- 2.49558 2.51308 2.52268 2.53119 2.54588 Alpha virt. eigenvalues -- 2.55756 2.56079 2.56873 2.57286 2.57659 Alpha virt. eigenvalues -- 2.57821 2.58738 2.59096 2.59933 2.60312 Alpha virt. eigenvalues -- 2.60755 2.62812 2.63957 2.64592 2.64995 Alpha virt. eigenvalues -- 2.66510 2.67308 2.67753 2.68110 2.68901 Alpha virt. eigenvalues -- 2.70527 2.71753 2.74157 2.74422 2.74927 Alpha virt. eigenvalues -- 2.75891 2.77420 2.78181 2.79041 2.81430 Alpha virt. eigenvalues -- 2.81840 2.83156 2.83314 2.85664 2.87669 Alpha virt. eigenvalues -- 2.88459 2.90108 2.90305 2.92290 2.93153 Alpha virt. eigenvalues -- 2.94795 2.96744 2.99824 3.02640 3.03752 Alpha virt. eigenvalues -- 3.04943 3.05248 3.07067 3.08821 3.11239 Alpha virt. eigenvalues -- 3.12244 3.16931 3.17549 3.18565 3.18779 Alpha virt. eigenvalues -- 3.22605 3.24578 3.25629 3.29413 3.30602 Alpha virt. eigenvalues -- 3.34127 3.35210 3.37788 3.39223 3.44251 Alpha virt. eigenvalues -- 3.45345 3.46158 3.46579 3.48356 3.50778 Alpha virt. eigenvalues -- 3.52851 3.54547 3.55393 3.76470 3.77348 Alpha virt. eigenvalues -- 3.82246 3.94309 4.00674 4.04395 4.04701 Alpha virt. eigenvalues -- 4.06773 4.08301 4.12075 4.12780 4.13997 Alpha virt. eigenvalues -- 4.14620 4.17532 4.20109 4.26468 4.29879 Alpha virt. eigenvalues -- 4.33244 4.35515 4.39225 4.41113 4.41348 Alpha virt. eigenvalues -- 4.42414 4.46114 4.50703 4.56439 4.61970 Alpha virt. eigenvalues -- 4.62489 4.73386 4.83605 4.89285 5.27070 Alpha virt. eigenvalues -- 5.62802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.414061 -0.000070 -0.000000 -0.000020 0.000018 -0.082672 2 F -0.000070 9.106267 -0.000001 0.000014 -0.000379 -0.000000 3 F -0.000000 -0.000001 9.078945 0.000000 -0.000000 -0.000000 4 O -0.000020 0.000014 0.000000 8.220072 -0.005141 0.003538 5 N 0.000018 -0.000379 -0.000000 -0.005141 6.712777 0.000011 6 N -0.082672 -0.000000 -0.000000 0.003538 0.000011 6.901971 7 N -0.000001 -0.000002 -0.000000 -0.017708 0.259954 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.073737 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001437 0.000922 0.000000 0.221752 -0.035002 -0.003039 11 C -0.061927 -0.006714 -0.000000 -0.059993 0.003363 -0.060103 12 C 0.002187 -0.004272 -0.000000 -0.040884 0.239656 -0.003713 13 C -0.000149 -0.057722 0.000031 -0.050925 -0.006491 0.000062 14 C 0.003044 0.000090 -0.000000 -0.003533 -0.000069 -0.006614 15 C 0.277995 -0.000007 0.000000 -0.003258 0.000301 0.436682 16 C -0.000076 0.269774 0.003305 0.003011 -0.000397 -0.000000 17 C 0.000004 0.002894 0.003095 -0.007293 0.001045 0.000001 18 C -0.078203 0.000000 -0.000000 0.000300 -0.000004 0.405839 19 C -0.000001 -0.037335 -0.037904 -0.000053 -0.000039 0.000000 20 C -0.000000 -0.000006 -0.041501 0.000911 -0.000000 0.000000 21 C -0.000001 0.000002 0.000000 -0.000210 0.382079 -0.000000 22 C 0.307821 0.000000 0.000000 -0.000009 -0.000000 -0.107526 23 C -0.000000 0.002461 0.292031 -0.000013 0.000011 0.000000 24 C 0.004009 0.000000 0.000000 0.000014 -0.000000 -0.063159 25 C 0.000000 -0.000000 0.000000 0.000271 -0.100826 -0.000000 26 C 0.000291 0.000000 0.000000 0.000000 0.000000 0.005125 27 C 0.000142 -0.000000 0.000000 -0.000064 0.000000 -0.010112 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000106 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000801 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001062 0.014898 0.000000 0.003291 -0.000010 0.004044 33 H -0.000991 0.000148 0.000000 -0.000424 -0.036470 0.002704 34 H 0.001491 0.013796 0.000000 0.003507 -0.033489 0.000154 35 H 0.000260 -0.000002 -0.000000 0.007881 -0.000001 0.007002 36 H -0.000202 0.000006 0.000000 -0.000328 -0.000001 0.000280 37 H 0.001358 -0.000000 0.000000 0.000211 0.000001 -0.000353 38 H 0.000014 0.000001 0.000000 0.281519 -0.008299 0.000027 39 H 0.000000 -0.000020 -0.000022 0.021742 0.000052 -0.000000 40 H 0.000000 -0.000484 -0.001762 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001109 0.000003 -0.000001 0.000000 42 H -0.000000 0.000254 0.000000 0.000002 -0.044645 -0.000000 43 H -0.031843 0.000000 -0.000000 -0.000000 0.000000 0.004578 44 H 0.000000 -0.000000 0.000000 0.000004 0.005289 -0.000000 45 H -0.000031 0.000000 0.000000 0.000000 -0.000000 -0.000013 46 H 0.000143 -0.000000 -0.000000 0.000292 -0.000000 0.018215 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.001437 -0.061927 0.002187 2 F -0.000002 0.000001 0.000000 0.000922 -0.006714 -0.004272 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017708 -0.000016 -0.000000 0.221752 -0.059993 -0.040884 5 N 0.259954 -0.073737 0.000000 -0.035002 0.003363 0.239656 6 N 0.000003 0.000000 -0.000000 -0.003039 -0.060103 -0.003713 7 N 6.828917 -0.058949 0.000000 -0.000174 -0.000019 -0.054151 8 N -0.058949 6.723436 0.000000 -0.000168 0.000001 0.005070 9 N 0.000000 0.000000 6.716881 -0.000000 0.000000 0.000000 10 C -0.000174 -0.000168 -0.000000 4.918321 0.343511 0.329615 11 C -0.000019 0.000001 0.000000 0.343511 5.091532 -0.046729 12 C -0.054151 0.005070 0.000000 0.329615 -0.046729 5.022123 13 C -0.000888 -0.000305 -0.000000 0.274932 -0.059280 -0.061164 14 C -0.000001 -0.000000 -0.000000 -0.037794 0.361103 0.004785 15 C -0.000016 -0.000000 0.000000 -0.033541 0.320935 -0.008154 16 C -0.000030 -0.000033 0.000000 -0.051363 -0.000500 -0.004856 17 C 0.000639 -0.000072 -0.000000 -0.040406 -0.002935 0.003470 18 C 0.000000 -0.000000 -0.000000 0.000239 0.004285 -0.000118 19 C 0.000001 -0.000001 0.000000 0.005388 0.000028 -0.000201 20 C -0.000029 0.000003 0.000000 0.005898 -0.000048 -0.000117 21 C -0.101049 0.503284 0.000000 -0.000957 -0.000033 -0.035446 22 C -0.000000 -0.000000 -0.000000 0.000025 0.002369 -0.000156 23 C 0.000001 -0.000000 0.000000 -0.000135 0.000002 0.000009 24 C 0.000000 0.000000 0.000013 -0.000003 -0.000125 0.000012 25 C 0.446364 0.452139 0.000000 0.000417 0.000007 0.008591 26 C 0.000000 0.000000 -0.000093 -0.000000 0.000002 0.000000 27 C -0.000000 -0.000000 -0.000091 -0.000002 -0.000015 -0.000001 28 C 0.000000 -0.000000 -0.000115 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000065 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.100275 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.890234 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034139 0.368007 -0.004562 33 H 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-0.259555 6 N -0.453612 7 N -0.319260 8 N -0.477274 9 N -0.507622 10 C 0.249407 11 C -0.098360 12 C -0.071662 13 C 0.030606 14 C -0.311501 15 C 0.063731 16 C 0.314568 17 C -0.125814 18 C 0.259974 19 C -0.192433 20 C -0.140768 21 C 0.283032 22 C -0.340517 23 C 0.359087 24 C 0.095751 25 C 0.233172 26 C -0.131734 27 C -0.121752 28 C -0.091624 29 C -0.085914 30 C 0.099117 31 C 0.245731 32 H 0.118590 33 H 0.163417 34 H 0.144001 35 H 0.144167 36 H 0.114512 37 H 0.112115 38 H 0.334263 39 H 0.122402 40 H 0.130315 41 H 0.119354 42 H 0.152577 43 H 0.153277 44 H 0.135106 45 H 0.104980 46 H 0.130617 47 H 0.123454 48 H 0.124331 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.245830 2 F -0.304514 3 F -0.295107 4 O -0.244199 5 N -0.259555 6 N -0.453612 7 N -0.319260 8 N -0.477274 9 N -0.507622 10 C 0.249407 11 C 0.020230 12 C 0.235756 13 C 0.030606 14 C 0.059294 15 C 0.063731 16 C 0.314568 17 C -0.003412 18 C 0.259974 19 C -0.062118 20 C -0.021413 21 C 0.435610 22 C -0.187241 23 C 0.359087 24 C 0.095751 25 C 0.368278 26 C -0.026753 27 C 0.008866 28 C 0.031830 29 C 0.038417 30 C 0.099117 31 C 0.245731 Electronic spatial extent (au): = 17535.6060 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8673 Y= -2.9650 Z= 4.3508 Tot= 7.1702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -245.9792 YY= -190.1126 ZZ= -168.7220 XY= -5.8273 XZ= 23.5911 YZ= -5.0522 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= 11.4920 ZZ= 32.8826 XY= -5.8273 XZ= 23.5911 YZ= -5.0522 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -572.5094 YYY= 12.0946 ZZZ= -44.8743 XYY= 11.0779 XXY= -134.7206 XXZ= 201.4957 XZZ= -27.4316 YZZ= 16.7472 YYZ= -37.6551 XYZ= 23.2720 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25193.5993 YYYY= -3106.5257 ZZZZ= -1966.6365 XXXY= -761.0789 XXXZ= 1488.8129 YYYX= 329.3132 YYYZ= 57.9482 ZZZX= 5.0818 ZZZY= 167.7969 XXYY= -3909.3095 XXZZ= -3396.4778 YYZZ= -832.3113 XXYZ= 104.1534 YYXZ= 50.8044 ZZXY= -50.7716 N-N= 3.077306011020D+03 E-N=-1.035554392777D+04 KE= 1.781569031064D+03 PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Jun 10 03:02:03 2023. Job cpu time: 1 days 16 hours 41 minutes 57.2 seconds. Elapsed time: 0 days 10 hours 11 minutes 15.3 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1